Theory - Chemistry Research Interest Group

House Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 23 November 2022, 17:00-18:00

Development of a sequence-dependent coarse-grained model for probing protein aggregation

1st Year PhD Report https://zoom.us/j/97189750171?pwd=RlppL21lSFJnVkwwSG4xeTE3a0NWQT09 Meeting ID: 971 8975 0171 Passcode: 320880

User Kieran Russell, University of Cambridge.

Wednesday 16 November 2022, 15:00-15:30

Designing multiphase biomolecular condensates

First Year PhD Report https://zoom.us/j/97189750171?pwd=RlppL21lSFJnVkwwSG4xeTE3a0NWQT09 Meeting ID: 971 8975 0171 Passcode: 320880

User Pin Yu Chew, University of Cambridge.

House Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 16 November 2022, 14:30-15:00

The role played by interactions in the assembly of active colloids: Discovering dynamic laws from observations.

https://zoom.us/j/97189750171?pwd=RlppL21lSFJnVkwwSG4xeTE3a0NWQT09 Meeting ID: 971 8975 0171 Passcode: 320880

User Dr Chantal Valeriani, Universidad Complutense de Madrid.

House Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 09 November 2022, 14:30-15:30

Programmable Folding of Droplet Colloidomers

https://zoom.us/j/97189750171?pwd=RlppL21lSFJnVkwwSG4xeTE3a0NWQT09 Meeting ID: 971 8975 0171 Passcode: 320880

User Professor Jasna Brujic, NYU.

House Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 02 November 2022, 14:30-15:30

The many phases of Filinov filtration: mixed-limit semiclassical dynamics

https://zoom.us/j/97189750171?pwd=RlppL21lSFJnVkwwSG4xeTE3a0NWQT09 Meeting ID: 971 8975 0171 Passcode: 320880

User Dr Nandini Ananth, Cornell University.

House Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 26 October 2022, 14:30-15:30

UNICORN (UNIted COarse gRaiNed) Force Field

https://zoom.us/j/97189750171?pwd=RlppL21lSFJnVkwwSG4xeTE3a0NWQT09 Meeting ID: 971 8975 0171 Passcode: 320880

User Dr Adam Sieradzan, University of Gdańsk.

House Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 19 October 2022, 14:30-15:30

Bringing Quantum Mechanics for Electrons and Nuclei to Larger Scales

https://zoom.us/j/97412460697?pwd=SkZzdjZGNFUyakg2RkpwMnRCWkZ3dz09 Meeting ID: 974 1246 0697 Passcode: 804768

User Dr Mariana Rossi, Max Planck Institute .

House Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 25 May 2022, 14:30-15:30

Designing an Advanced Cancer Therapeutic Protein (GABPA Binding Inhibitor) Using an Artificial Intelligence-based DNA Binding Protein Design system.

https://zoom.us/j/96081156517?pwd=dmVGcVdDMXYvcVljdjVUQVIrd3F3QT09 Meeting ID: 960 8115 6517 Passcode: 135523

User Haseem Deen Mohamed Sarif Mohamed Iqbal, University of Cambridge .

House Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 18 May 2022, 15:00-15:30

A computational model for protein phase separation: hnRNPA1 as a case study

https://zoom.us/j/96081156517?pwd=dmVGcVdDMXYvcVljdjVUQVIrd3F3QT09 Meeting ID: 960 8115 6517 Passcode: 135523

User Maria Julia Maristany, University of Cambridge.

House Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 18 May 2022, 14:30-15:00

Building bridges over mountain passes with variational path sampling

https://zoom.us/j/92686443414?pwd=OXVvY3lubnYxdU04enVZNFEzcjNmdz09 Meeting ID: 926 8644 3414 Passcode: 815149

User Dr David Limmer, UC Berkeley.

House Zoom and will be lived streamed in the Dept of Chemistry, Wolfson Lecture Theatre .

Wednesday 11 May 2022, 16:30-17:30

Machine Learning for Molecular Simulation - from Quantum Chemistry to Protein Dynamics

Join Zoom Meeting https://zoom.us/j/91726565686?pwd=cmpNYmswRlRRamgycGhiT29jSE44UT09 Meeting ID: 917 2656 5686 Passcode: 592709

User Professor Frank Noé, Free University Berlin.

House Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 04 May 2022, 14:30-15:30

Angstrom-scale capillaries: Ion selectivity beyond steric effects

https://zoom.us/j/93042336923?pwd=V0dZc1hjcEhESXdGcGhDbGxYRTZQZz09 Meeting ID: 930 4233 6923 Passcode: 942671

User Professor Radha Boya, University of Manchester.

House Dept of Chemistry, Wolfson Lecture Theatre and Zoom.

Wednesday 27 April 2022, 14:30-15:30

The liquid genome: Multiscale modelling of DNA packaging inside cells

https://zoom.us/j/99261863179?pwd=cExLK0QrdTF5R1c3bDNiWWwrbUtwdz09 Meeting ID: 992 6186 3179 Passcode: 180099

User Dr Rosana Collepardo-Guevara, University of Cambridge.

House Zoom and Dept of Chemistry, Wolfson Lecture Theatre.

Thursday 17 March 2022, 11:15-12:15

One becomes two: assemblies that split cells across evolution

https://zoom.us/j/92220720173?pwd=WWVpVzVRY3dGRlhCRnFJZE81enRlUT09 Meeting ID: 922 2072 0173 Passcode: 070083

User Dr Anđela Šarić, IST Austria .

House Zoom and Dept of Chemistry, Wolfson Lecture Theatre.

Wednesday 09 March 2022, 14:30-15:30

Simple Models for Liquid-Liquid Phase Separation in Biological Cells

https://zoom.us/j/92110994248?pwd=VHVlRE15bUJRZ0pOcDdwdlQ3V0cwUT09 Meeting ID: 921 1099 4248 Passcode: 360337

User Professor Halim Kusumaatmaja, Durham University.

House Dept of Chemistry, Wolfson Lecture Theatre and Zoom.

Wednesday 02 March 2022, 14:30-15:30

Development of a transferable coarse-grained model for biomolecular phase-separation with near-quantitative accuracy.

1st Year PhD Report https://zoom.us/j/97218330219?pwd=cm5obGVnMVJ1RmZML3Rtc1RNRlc1dz09 Meeting ID: 972 1833 0219 Passcode: 540145

User Anne Aguirre, University of Cambridge.

House Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 23 February 2022, 15:00-15:30

General embedded cluster protocol for accurate modelling of oxygen vacancies in metal-oxides

First Year PhD Report https://zoom.us/j/99862441719?pwd=OHc4d0hpczU4SVpEK0ppUHliUVRSUT09 Meeting ID: 998 6244 1719 Passcode: 373295https://zoom.us/j/97218330219?pwd=cm5obGVnMVJ1RmZML3Rtc1RNRlc1dz09 Meeting ID: 972 1833 0219 Passcode: 540145

User Benjamin Shi (University of Cambridge).

House Wolfson Lecture Theatre, Dept. of Chemistry & Zoom.

Wednesday 23 February 2022, 14:30-15:00

Quantum simulations of materials for sustainable energy generation and use

https://zoom.us/j/99306849914?pwd=dDg3YWkvTjZKaTc3RHZQbWxsb1QvUT09 Meeting ID: 993 0684 9914 Passcode: 982405

User Professor Giulia Galli, University of Chicago.

House Dept of Chemistry, Wolfson Lecture Theatre and Zoom.

Wednesday 16 February 2022, 15:00-16:00

Hot electrons in chemical reactions at metal surfaces: From molecular beam scattering to plasmonic chemistry

https://zoom.us/j/98783704195?pwd=L0hDVDJYeDdRYkR5TGFyeEV3RE1vZz09 Meeting ID: 987 8370 4195 Passcode: 689645

User Dr Reinhard J. Maurer, University of Warwick.

House Wolfson Lecture Theatre, Dept. of Chemistry & Zoom.

Wednesday 09 February 2022, 14:30-15:30

Energy Landscape of Hybrid Restraint Functions Based on NMR Data

1st Year PhD Report. Join Zoom meeting https://zoom.us/j/99862441719?pwd=OHc4d0hpczU4SVpEK0ppUHliUVRSUT09 Meeting ID: 998 6244 1719 Passcode: 373295

User Yifei Wang, University of Cambridge.

House Zoom.

Wednesday 02 February 2022, 15:00-15:30

Variational calculations of monoatomic endofullerenes

First Year PhD Report. Join Zoom meeting https://zoom.us/j/99862441719?pwd=OHc4d0hpczU4SVpEK0ppUHliUVRSUT09 Meeting ID: 998 6244 1719 Passcode: 373295

User Kripa Panchagnula, University of Cambridge.

Wednesday 02 February 2022, 14:30-15:00

Realistic simulations of IR spectra using path-integrals: quasicentroid molecular dynamics

First Year PhD Report https://zoom.us/j/97542686010?pwd=OHY3Mzd6NUptaHpzTDJkOUY2QTFzZz09 Meeting ID: 975 4268 6010 Passcode: 417918

User Christopher Haggard, University of Cambridge.

Wednesday 26 January 2022, 15:00-15:30

The origin of enantioselectivity in photochemical reactions with diarylprolinol silyl ether catalysts

First Year PhD Report https://zoom.us/j/97542686010?pwd=OHY3Mzd6NUptaHpzTDJkOUY2QTFzZz09 Meeting ID: 975 4268 6010 Passcode: 417918

User Ching Ching Lam, University of Cambridge.

Wednesday 26 January 2022, 14:30-15:00

Genome Organization through Phase Separation: Random yet Precise

https://zoom.us/j/99705960225?pwd=VnB5WW9YWHNrUXRFZmFQOU1wQW5lUT09 Meeting ID: 997 0596 0225 Passcode: 198245

User Dr Bin Zhang, Massachusetts Institute of Technology.

House Zoom and Dept of Chemistry, Wolfson Lecture Theatre.

Wednesday 19 January 2022, 14:30-15:30

Exploring the interface between carbon based materials and electrolytes: Insights from simulations

https://zoom.us/j/98671840072?pwd=TXRNaHVIS0VlYWEzTm5YVUVWbThCQT09 Meeting ID: 986 7184 0072 Passcode: 366353

User Dr Céline Merlet, Université Toulouse 3 Paul Sabatier .

Wednesday 01 December 2021, 14:30-15:30

Scalable multi-reference chemistry using quantum Monte Carlo

https://zoom.us/j/93027947380?pwd=TTIrV3hPaFV4SlRyZm85UHF0d0RxUT09 Meeting ID: 930 2794 7380 Passcode: 697350

User Dr Nick Blunt, Riverlane.

House Zoom and Dept of Chemistry, Wolfson Lecture Theatre.

Wednesday 24 November 2021, 14:30-15:30

Development Of A Multiscale Chromatin Coarse-Grained Model

First Year PhD Report

User Charles Phillips, University of Cambridge.

House Zoom and Dept of Chemistry, Wolfson Lecture Theatre.

Wednesday 17 November 2021, 15:00-15:30

Base flipping in DNA using potential energy landscapes

First Year PhD Report

User Nicy, University of Cambridge.

House Zoom and Dept of Chemistry, Wolfson Lecture Theatre.

Wednesday 17 November 2021, 14:30-15:00

On Loss Function Landscapes of Neural Networks

First Year PhD Report. Zoom details Meeting ID: 915 2238 0125 Passcode: 224474

User Max Niroomand, University of Cambridge.

House Zoom and Dept of Chemistry, Wolfson Lecture Theatre.

Wednesday 10 November 2021, 15:00-15:30

Non-Equilibrium Phase Transitions of Two Species Driven Diffusive Lattice Gas

First Year PhD Report. Zoom details: Meeting ID: 915 2238 0125 Passcode: 224474

User Honghao Yu, University of Cambridge.

House Zoom and Dept of Chemistry, Wolfson Lecture Theatre.

Wednesday 10 November 2021, 14:30-15:00

Coarse-Graining Markov State Models

User Dr Edina Rosta, UCL.

House Dept of Chemistry, Wolfson Lecture Theatre and Zoom: Meeting ID: 977 4633 0653 Passcode: 379093.

Wednesday 03 November 2021, 14:30-15:30

Nucleation in first order phase transitions starting from the top

User Dr Eduardo Sanz, University Complutense of Madrid.

House Dept of Chemistry, Wolfson Lecture Theatre and Zoom: Meeting ID: 929 3874 2761 Passcode: 803269.

Wednesday 20 October 2021, 14:30-15:30

Encoding quantum-chemical knowledge into machine-learning models

User Professor Clemence Corminboeuf, EPFL.

House Dept of Chemistry, Wolfson Lecture Theatre and Zoom: Meeting ID: 915 2897 9304 Passcode: 474419.

Wednesday 13 October 2021, 14:30-15:30

Noncovalently bound molecular dimers with more than four atoms: Inter- and intramolecular rovibrational states and frequency shifts from full-dimensional and fully coupled quantum calculations

User Professor Zlatko Bačić, New York University.

House Zoom: Meeting ID: 977 2817 4648 Passcode: 343584.

Wednesday 26 May 2021, 14:30-15:30

Light-matter interactions: from ab initio molecular dynamics and machine learning to x-ray spectroscopy

User Dr Morgane Vacher, University of Nantes.

House Zoom: Meeting ID: 919 4908 5468 Passcode: 711578.

Wednesday 19 May 2021, 14:30-15:30

Machine Learning for Intermolecular Interactions

User Professor David Sherrill, Georgia Tech.

House Zoom: Meeting ID: 936 2232 6567 Passcode: 659838.

Wednesday 12 May 2021, 15:00-16:00

Nanoconfined Water and it's Anomalies

User Professor Biman Bagchi, Indian Institute of Science - Bengaluru.

House Zoom: Meeting ID: 993 0985 5457 Passcode: 520993.

Wednesday 05 May 2021, 10:00-11:00

The Phase Behaviour of Supercooled Water: Recent Computational Results.

User Professor Pablo Debenedetti, Princeton University.

House Zoom: Meeting ID: 960 7975 3507 Passcode: 674325.

Wednesday 28 April 2021, 14:30-15:30

Quantum Machine Learning for Accurate and Low-Cost Computational Chemistry

User Professor Thomas F. Miller III, Caltech.

House Zoom: Meeting ID: 974 4858 8660 Passcode: 016125.

Wednesday 17 March 2021, 16:00-17:00

Let there be light: exploiting machine learning to elucidate optical spectroscopy in the condensed phase

User Professor Thomas Markland, Stanford University.

House Zoom - link to be announced.

Wednesday 10 March 2021, 17:00-18:00

Structure and dynamics of ionic liquids confined between metallic surfaces

User Professor Marialore Sulpizi, Johannes Gutenberg University.

House Zoom: Meeting ID: 956 7058 2700 Passcode: 141090.

Wednesday 03 March 2021, 14:30-15:30

Reaction mechanism discovery using random walks in chemical space

User Professor Scott Habershon, University of Warwick.

House Zoom - Meeting ID: 946 2143 4053 Passcode: 203059.

Wednesday 24 February 2021, 14:30-15:30

Generalization of Quasicentroid Molecular Dynamics to complex systems

First Year PhD Report

User Vijay Ganesh Sadhasivam, University of Cambridge.

House Zoom: Meeting ID: 971 8360 9971 Passcode: 458262.

Wednesday 17 February 2021, 15:00-15:30

A systematic conformational searching method

First Year PhD Report

User Mengman Wei, University of Cambridge.

House Zoom: Meeting ID: 971 8360 9971 Passcode: 458262.

Wednesday 17 February 2021, 14:30-15:00

Computational modelling of genome organisation - Understanding the compaction of DNA within cells

First Year PhD Report

User Esmae Woods, University of Cambridge .

House Zoom Meeting ID: 983 5633 9540 Passcode: 268115.

Wednesday 10 February 2021, 15:00-15:30

Quantifying the applicability domain between two datasets using Tanimoto similarity

First Year PhD Report

User Marcus Wang, University of Cambridge.

House Zoom Meeting ID: 983 5633 9540 Passcode: 268115.

Wednesday 10 February 2021, 14:30-15:00

Rapid development of robust single purpose machine learning potentials for complex aqueous systems

User Dr Christoph Schran, University of Cambridge.

House Zoom - Meeting ID: 922 6672 0201 Passcode: 427839.

Wednesday 03 February 2021, 14:30-15:30

Predicting material properties with the help of machine learning

User Dr Bingqing Cheng, University of Cambridge.

House Zoom: Meeting ID: 976 0491 4122 Passcode: 108408.

Wednesday 27 January 2021, 14:30-15:30

Understanding transition metal heterogeneous catalysis

User Professor Jens Kehlet Nørskov, Technical University of Denmark.

House Zoom: Meeting ID: 983 4340 7484 Passcode: 162366.

Wednesday 20 January 2021, 14:00-15:00

Ice nucleation without supercooling: on the search for the most potent ice nucleants.

User Professor Valeria Molinero, University of Utah.

House Zoom - Meeting ID: 916 8928 5361 Passcode: 848429.

Wednesday 02 December 2020, 16:00-17:00

The hydrophobic effect characterises the thermodynamic signature of amyloid fibril growth

User Dr Sanne Abeln, Vrije University Amsterdam.

House Zoom - link to be announced.

Wednesday 25 November 2020, 14:30-15:30

Evolved minimal frustration - How multiple functions are encoded in biomolecules

User Dr Konstantin Röder, University of Cambridge.

House Zoom Meeting ID: 928 9045 3974 Passcode: 313781.

Wednesday 18 November 2020, 14:30-15:30

First-principles simulation of electronic processes due to ionic projectiles traversing matter

User Professor Emilio Artacho, University of Cambridge.

House Zoom Meeting ID: 981 1605 6934 Passcode: 258737.

Wednesday 11 November 2020, 14:30-15:30

Wavefunction based correlation methods for molecular condensed phase systems

User Professor Jürg Hutter, University of Zurich.

House Zoom - Meeting ID: 933 6001 1482 Passcode: 782662.

Wednesday 04 November 2020, 14:30-15:30

In silico identification of reactivity driven MIEs

First Year PhD Report

User Charles Gong, University of Cambridge.

House Zoom - Meeting ID: 924 3189 5042 Passcode: 306870.

Wednesday 28 October 2020, 15:00-15:30

Machine Learning for Critical Care: Using Neural Networks to Predict Patient Mortality

First Year PhD Report

User Conor Cafolla, University of Cambridge.

House Zoom - Meeting ID: 924 3189 5042 Passcode: 306870.

Wednesday 28 October 2020, 14:30-15:00

Cloud-mounted Molecular Experiments during COVID times

User Dr David Glowacki, University of Bristol.

House Zoom Meeting ID: 986 1567 0048 Passcode: 266539.

Wednesday 21 October 2020, 14:30-15:30

Theoretical Predictions of Superconducting and Superhard Materials

User Professor Eva Zurek, University at Buffalo.

House Zoom Meeting ID: 994 9249 3911 Passcode: 603941 .

Wednesday 14 October 2020, 15:00-16:00

Approaching Exact Quantum Chemistry by Stochastic Wave Function Sampling and Deterministic Coupled-Cluster Computations

User Professor Piotr Piecuch, Michigan State University.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 04 March 2020, 14:15-15:15

The Sum of its Parts: MBE-FCI Theory

User Dr Janus Juul Eriksen, University of Bristol.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 26 February 2020, 14:15-15:15

Nuclear Quantum Effects – Fast and Accurate

User Venkat Kapil, EPFL.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 19 February 2020, 14:15-15:15

Quantum topological effects in the transport properties of ionic conductors

User Professor Stefano Baroni, SISSA — Scuola Internazionale Superiore di Sudi Avanzati, Trieste.

House Department of Chemistry, Cambridge, Pfizer Lecture Theatre.

Wednesday 12 February 2020, 14:15-15:15

Multi-billion speedup of glassy dynamics with swap Monte Carlo: equilibrium phase transitions and rugged energy landscapes

User Dr Ludovic Berthier, CNRS & Universite de Montpellier.

House Department of Chemistry, Cambridge, Pfizer Lecture Theatre.

Wednesday 05 February 2020, 14:15-15:15

Deep Learning for Molecular Physics

User Professor Frank Noe, Freie Universitaet Berlin.

House Department of Chemistry, Cambridge, Wolfson Lecture Theatre.

Friday 31 January 2020, 14:15-15:15

Synthetic maps for navigating high-dimensional data spaces

User Professor Alessandro Laio, SISSA Trieste.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 04 December 2019, 14:15-15:15

Is an efficient intermolecular energy transfer from vibrations to electronic motion possible?

User Professor Lorenz Cederbaum, Universitat Heidelberg.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 27 November 2019, 14:15-15:15

System-bath quantum dynamics in chemical physics

User Professor Peter Saalfrank, University of Potsdam.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 20 November 2019, 14:15-15:15

Pathway to Nonlinear Spectroscopy of Discrete Dipoles

First Year PhD Report

User Haydn Lloyd, University of Cambrisge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 13 November 2019, 14:40-15:00

Multireference Stochastic Coupled Cluster

First Year PhD Report

User Maria-Andreea Filip, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 13 November 2019, 14:15-14:35

Hierarchical equations of motion

First Year PhD Report

User Adam Prada, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 06 November 2019, 14:40-15:00

Rapid Route-Finding for Bifurcating Organic Reactions

First Year PhD Report

User Sanha Lee, University of Cambride.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 06 November 2019, 14:15-14:35

DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure

First Year PhD Report

User Alexander Howarth, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 30 October 2019, 14:40-15:00

Composite Gaussian processes for probabilistic PES prediction

First Year PhD Report

User Fabio Albertani, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 30 October 2019, 14:15-14:35

Understanding the Dynamics of Unentangled Associating Polymers by Means of Molecular Simulations

User Professor Jorge Ramírez García, Universidad Politecnica De Madrid.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 05 June 2019, 14:15-15:15

Using the Energy Landscape to Elucidate Protein-Ligand Interactions

First Year PhD Report

User Alasdair Keith, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 29 May 2019, 14:15-14:35

New Directions for Random Search

User Professor Chris Pickard, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 22 May 2019, 14:15-15:15

Highly Polar Supramolecular Species with Enhanced IR Activity

User Professor Fedor Naumkin, University of Ontario.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 15 May 2019, 14:15-15:15

Reviving an old idea of Boys and Handy: the transcorrelated method in the context of FCIQMC

User Professor Ali Alavi, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 08 May 2019, 14:15-15:15

Stabilization of AgI’s polar surfaces by the aqueous environment, and its implications for ice formation

User Dr Stephen Cox, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 01 May 2019, 14:15-15:15

Simulating the Quantum Behavior of Matter: Algorithms and Applications

User Professor Michele Ceriotti, EPFL.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 24 April 2019, 14:15-15:15

How Space Constrains Evolution: Lessons from Microbes and Bacteriophage

User Dr Diana Fusco, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 13 March 2019, 14:15-15:15

The Vibrational Dynamics of the Hydrated Proton

User Professor Joel Bowman, Emory University.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 06 March 2019, 14:15-15:15

Use of different types of information to better understand compounds’ Mechanism of Action.

First Year PhD Report

User Maria-Anna Trapotsi, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 27 February 2019, 14:15-14:35

Ab Initio Thermodynamics with the help of Machine Learning

User Bingqing Cheng, EPFL.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 20 February 2019, 14:15-15:15

Spin-Vibronic Dynamics in Organic Electronics: From Simulations to Molecular Design using Dynamo-phores.

User Dr Thomas Penfold, Newcastle University.

House Department of Chemistry, Cambridge, Todd Hamied Room.

Tuesday 12 February 2019, 14:15-15:15

Uncertainty-Driven Construction of Markov Models from Accelerated Molecular Dynamics

User Dr Thomas D Swinburne, Aix-Marseille University.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 06 February 2019, 14:15-15:15

Biomolecular Hydration Shells: Dynamics and Biochemical Function

User Professor Damien Laage, ENS Paris.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 30 January 2019, 14:15-15:15

Force Fields and Potential Energy Surfaces

User Professor Gábor Csányi, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 23 January 2019, 14:15-15:15

Physical and Chemical Aspects of Surface Chirality

User Professor Stephen Jenkins, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 16 January 2019, 14:15-15:15

Using the Force with Quantum Monte Carlo

User Professor Claudia Filippi, University of Twente.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 28 November 2018, 14:15-15:15

Computational Design and Discovery of Novel Materials

User Professor Nicola Marzari, EPFL.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 21 November 2018, 14:15-15:15

Visualizing Electrostatics of a Single Biomolecule in the Fluid Phase

User Professor Madhavi Krishnan, University of Oxford.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 14 November 2018, 14:15-15:15

Simulation of Reversible Transitions in Multifunctional Biomolecules: the Energy Landscape Perspective

First Year PhD Report

User Daniel Sharpe, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 07 November 2018, 14:40-15:00

Structural Parametrisation of Lanthanide-Based Single-Molecule Magnets for Room Temperature Quantum Computing

First Year PhD Report

User David Izuogu, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 07 November 2018, 14:15-14:35

Programming Hierarchical Self-Assembly for Colloidal Open Crystals

User Dr Dwaipayan Chakrabarti, University of Birmingham.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 31 October 2018, 14:15-15:15

Pathways of Amyloid Aggregation

User Dr Birgit Strodel, Forschungszentrum Jülich.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 24 October 2018, 14:15-15:15

Energy Landscapes of Amyloid Oligomers

First Year PhD Report

User Luke Dicks, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 17 October 2018, 14:40-15:00

Matsubara Fluctuations and their Effects on Infrared Spectra

First Year PhD Report

User Raz Benson, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 17 October 2018, 14:15-14:35

Constant-Uncertainty Molecular Dynamics - A New Method for Approximating Quantum Dynamics?

First Year PhD Report

User Sundeep Popat, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 10 October 2018, 14:40-15:00

Symmetry in Multiple Hartree–Fock Self-Consistent-Field Solutions of Transition-Metal Complexes

First Year PhD Report

User Bang Huynh, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 10 October 2018, 14:15-14:35

The Mechanics of DNA and its Assemblies: From Twist-Bend Coupling to Cholesteric Liquid Crystals

User Professor Jonathan Doye, University of Oxford.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 03 October 2018, 14:15-15:15

Optimizing the Ordered Self-Assembly of Soft and Hard Nanoscale Building Blocks: Pure Components and Alloys

User Professor Fernando Escobedo, Cornell University.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Thursday 30 August 2018, 14:15-15:15

Atomistic graph partitioning across scales: from molecules to precision healthcare

User Professor Sophia Yaliraki, Imperial College London.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 30 May 2018, 14:15-15:15

From kB to kB: Universal and Efficient Entropy Estimation using a Compression Algorithm

User Professor Roy Beck-Barkai, Tel-Aviv University.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 23 May 2018, 14:15-15:15

Selected CI and Jastrow-free QMC methods for Chemistry

User Dr Pierre-Francois Loos, Université de Toulouse.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 16 May 2018, 14:15-15:15

Using Sequence Data to Probe the Determinants of Higher Order Structure in Fibrallar Collagens

First Year PhD Report

User Anna Puszkarska, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 09 May 2018, 14:40-15:00

How can we understand Quantum Rate Theory with the help of Matsubara Dynamics?

First Year PhD Report

User Eszter Pós, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 09 May 2018, 14:15-14:35

What are Extrasolar planets made of? Molecular line lists for hot atmospheres.

User Professor Jonathan Tennyson, University College London.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 02 May 2018, 14:15-15:15

Symmetry, Degeneracy, and Strong Correlation

User Professor Gustavo E. Scuseria, Rice University.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 25 April 2018, 14:15-15:15

Source-and-Sink Models for Molecular Conduction

User Professor Patrick Fowler, Unitversity of Sheffield .

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 14 March 2018, 14:15-15:15

Modelling diffusion-osmosis

First Year PhD Report

User Simon Ramirez Hinestrosa, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 07 March 2018, 14:55-15:15

Depolarising Polar Surface Simulations

First Year PhD Report

User Thomas Sayer, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 07 March 2018, 14:35-14:55

Extracting Adverse Drug Events from Spontaneous Reporting Data for Understanding Drug Side Effects

First Year PhD Report

User Ines Smit, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 07 March 2018, 14:15-14:35

Efficient Storage Mechanisms for Building Better Supercapacitors

User Professor Mathieu Salanne, Sorbonne Université.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 21 February 2018, 14:15-15:15

Second Harmonic Scattering: Atomistic Simulation and Machine Learning

User Dr David M. Wilkins, Laboratory of Computational Science and Modelling, EPFL.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 14 February 2018, 14:15-15:15

Time Reversal Symmetries and the Simulation of Charge Transport in an External Magnetic Field

User Dr Sara Bonella, EPFL.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 07 February 2018, 14:15-15:15

Stokes-Smoluchowski-Einstein-Langevin Theory for Active Colloidal Suspensions

User Dr. Ronojoy Adhikari, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 31 January 2018, 14:15-15:15

The Thermodynamic Uncertainty Relation

User Dr Karel Proesmans, University of Hasselt.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 24 January 2018, 14:15-15:15

Big Molecules and Small Particles

User Professor Lennart Lindfors, University of Gothenburg.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 17 January 2018, 14:15-15:15

Covalent and Non-Covalent Interactions in Molecular Systems

User Professor Alexandre Tkatchenko, University of Luxembourg.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 06 December 2017, 14:15-15:15

Nuclear Quantum Effects in Water Reorientation & Hydrogen-Bond Dynamics

User Professor James T. (Casey) Hynes.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 29 November 2017, 14:15-15:15

Slimming Down Through Frustration

User Dr Martin Lenz, Université Paris-Sud.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 22 November 2017, 14:15-15:15

The Challenges to Theory of Predicting the Crystallisation of Organic Molecules

User Professor Sally Price, University College London.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 15 November 2017, 14:15-15:15

Quantum Machine Learning

User Professor Anatole von Lilienfeld, University of Basel.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 08 November 2017, 14:15-15:15

On-The-Fly AB Initio Semiclassical Dynamics for Computing Vibrationally Resolved Electronic Spectra

User Professor Jiří Vaníček (EPFL, Lausanne).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 01 November 2017, 14:15-15:15

Liquid State Theory Meets Deep Learning and Molecular Informatics

User Dr Alpha Lee, University of Cambridge, Department of Physics.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 25 October 2017, 14:15-15:15

Predicting and Designing the Self-Assembly of Colloidal Particles: A Computer Game

Formal Materials - Theory Seminar

User Professor Marjolein Dijkstra, Utrecht University.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Friday 20 October 2017, 13:00-14:00

Computing and Understanding the Ro-Vibrational Spectrum of CH5+

User Professor Tucker Carrington, Queen's University.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 18 October 2017, 14:15-15:15

Holomorphic Hartree-Fock Theory: Exploiting Multiple SCF Solutions for Non-Orthogonal Configuration Interaction

1st Year PhD Report

User Hugh Burton.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 11 October 2017, 14:40-15:00

Mean-Fielding in Path-Integral Simulations of Quantum Condensed Matter Systems

1st Year PhD Report

User George Trenins.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 11 October 2017, 14:15-14:35

First Principles Monte Carlo Simulations of Phase, Sorption, and Reaction Equilibria

User Professor Ilja Siepmann (University of Minnesota).

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Friday 22 September 2017, 14:00-15:00

First Principles Monte Carlo Simulations of Phase, Sorption, and Reaction Equilibria

User Professor Ilja Siepmann, University of Minnesota.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Monday 11 September 2017, 14:00-15:00

Alternative Approaches to Chemical Risk Assessment: Assays, Databases, Models

Dr Richard Judson is a research chemist at the US EPA's National Center for Computational Toxicology. His research involves the development of databases and computer models to predict toxicological effects across a wide variety of chemicals.

User Dr Richard Judson, EPA National Centre for Computational Toxicology.

House Department of Chemistry, Cambridge, Todd Hamied Room.

Monday 26 June 2017, 14:00-15:00

Theory RIG Informal Symposium

User Fredrik Svensson, Laura Mitchell & Brian Ng.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Monday 12 June 2017, 16:00-19:00

The Entropy Production Paradox: The Mysterious World Between Diffusion and Waves.

User Professor Christopher Essex, University of Western Ontario.

House Department of Chemistry, Cambridge, Todd Hamied Room.

Monday 01 May 2017, 10:00-11:00

First-principles simulation of electrochemical reactions at solid-liquid interface

User Dr Minoru Otani, National Institute of Advanced Inductrial Science and Technology (AIST).

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 08 February 2017, 14:15-15:15

Informal TMI RIG Seminar

User Patrick Lewis, Chongli Qin & Dr Nitin Sharma.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 08 June 2016, 16:00-17:30

Designing “Materials that Compute”: Exploiting the Properties of Self-oscillating Polymer Gels

User Prof. Anna C. Balazs, University of Pittsburgh.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Friday 29 April 2016, 14:15-15:15

Active Pressure

User Professor Mike Cates (DAMTP).

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 09 March 2016, 14:15-15:15

Active Pressure

User Professor Mike Cates (DAMTP).

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Friday 04 March 2016, 14:15-15:15

An In Silico High Throughput Screening Strategy to Identify Putative Disease Modifying Agents for Chronic Neurological Disorders

User Professor Donald F. Weaver, University of Toronto.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 02 March 2016, 14:15-15:15

Including Quantum effects into Molecular Simulation.

User Dr Jens Poulsen, University of Gothenburg.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 17 February 2016, 14:15-15:15

Highly accurate electronic wavefunctions for large molecules. Does density functional theory have a future?

User Dr David Tew ( University of Bristol).

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 20 January 2016, 14:15-15:15

Disordered Hyperuniform Many-Particle Systems: New States of Amorphous Matter

User Salvatore Torquato Dept. of Chemistry, Dept. of Physics, Materials Institute and Applied & Computational Mathematics, Princeton University.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Monday 07 December 2015, 16:00-17:00

Using computer simulations to understand how epigenetic marks control the organisation of the genome at the nanoscale

User Rosana Collepardo, University of Cambridge.

House Dept. of Chemistry, Wolfson Lecture Theatre.

Wednesday 18 November 2015, 14:00-15:00

Upside Down and Inside Out: The Biomechanics of Cell Sheet Folding

User Ray Goldstein, DAMTP, Cambridge University.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 11 November 2015, 14:15-15:15

Heavy mice and lighter things: a chemistry approach to understanding the structure and roles of the extracellular matrix.

User Prof. Melinda Duer, University of Cambridge.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 21 October 2015, 14:15-15:15

Hierarchical propagation of chirality through reversible polymerization: the cholesteric phase of DNA oligomers

User Cristiano De Michele, University of Rome "La Sapienza".

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 14 October 2015, 14:15-15:15

House Centre for Molecular Informatics, Dept. of Chemistry.

Crystallography & Compchem Hack Weekend 20/21 June

User Speaker to be confirmed.

Saturday 20 June 2015, 09:00-17:00

Enhancing classical and quantum molecular simulations with colored noise

User Michele Ceriotti, EPFL.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 10 June 2015, 14:15-15:15

Modeling embryonic patterning with human embryonic stem cell colonies

User Eric Siggia, Rockefeller University.

House Todd Hamied Room, Dept. of Chemistry.

Wednesday 03 June 2015, 14:15-15:15

Back to basics: fundamentals forces in protein structure, design & interactions

User Dek Woolfson, University of Bristol.

House Todd Hamied Room, Dept. of Chemistry.

Wednesday 27 May 2015, 14:15-15:15

DE NOVO PROTEINS: MYTH OR MYSTERY?

User Erich Bornberg-Bauer, The Westfalian Wilhelms University of Münster.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 20 May 2015, 14:15-15:15

Towards Artificial Living Materials

User Michael Brenner, Harvard University.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 13 May 2015, 14:15-15:15

Colloidal Structures from Unexpected Interactions: From Dielectric Many-Body Effects to Non-Equilibrium Phase Behaviour

User Erik Luijten, Northwestern University.

House Dept. of Chemistry, Wolfson Lecture Theatre.

Wednesday 06 May 2015, 16:00-17:00

Multiscale modelling of polymers at the soft-bio interface

User Paola Carbone, University of Manchester.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 06 May 2015, 14:15-15:15

In Silico Therapeutic Antibody Design

User Charlotte Deane, University of Oxford.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 29 April 2015, 15:30-16:30

Thermostabilisation of G protein-coupled receptors to facilitate structure determination

User Chris Tate, MRC Laboratory of Molecular Biology.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 22 April 2015, 14:15-15:15

Slow dynamics in self-assembly and protein folding

User Rob Jack, University of Bath.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 04 March 2015, 14:15-15:15

How cells get to be the right size and put things at the right place inside them

User Martin Howard, John Innes Centre.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 25 February 2015, 14:15-15:15

Nested Sampling for bulk materials

User Gabor Csanyi, University of Cambridge.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 18 February 2015, 14:15-15:15

Modelling by Natural Moves

User Peter Minary, University of Oxford.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 11 February 2015, 14:15-15:15

Sampled Energy Landscapes: Analysis and Comparison

User Frederic Cazals, Inria Sophia-Antipolis, Algorithms-Biology-Structure.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 04 February 2015, 14:15-15:15

MOLECULAR STRUCTURES AND MACHINERY FROM DNA: SYNTHETIC BIOLOGY FROM THE BOTTOM UP

User Andrew Turberfield, University of Oxford.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 28 January 2015, 14:15-15:15

Catalysis on Steroids: A Journey into an Enzyme’s Active Site

User Stephen Fried, University of Cambridge.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 21 January 2015, 14:15-15:15

Harvesting "blue" energy from mixing river- and sea water with supercapacitors

User Professor Rene van Roij (Utrecht University).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 19 November 2014, 14:15-15:15

Density functional theory for molecules in magnetic fields

User Dr Andy Teale (University of Nottingham).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 12 November 2014, 14:15-15:15

How does bacterial growth state affect the efficacy of antibiotic treatment?

User Dr Rosalind Allen (University of Edinburgh).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 05 November 2014, 14:15-15:15

Molecular random tilings

User Professor Juan Garrahan (University of Nottingham).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 29 October 2014, 14:15-15:15

House Pfizer Lecture Theatre Department of Chemistry Lensfield Road Cambridge Cambridgeshire CB2 3RA.

Interacting with Protein Interactions

"Special Event" Cambridge Cheminformatics Network Meetings

User Professor Arthur J Olson, Departmen of Interactive Structure & Computational BIology, The Scripps Research Institute, La Jolla CA.

Wednesday 09 July 2014, 16:00-17:00

House Unilever Lecture Theatre, Department of Chemistry.

Synergism between Theory and Experiments in Asymmetric Catalysis: Transition State Modeling for Rationalizations and Catalyst Design

User Professor Raghavan B. Sunoj, Department of Chemistry, Indian Institute of Technology, Bombay.

Thursday 19 June 2014, 14:15-15:45

Renormalization of myoglobin–ligand binding energetics by quantum many-body effects

User Dr. Cedric Weber (Kings' College, London).

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 11 June 2014, 14:15-15:15

House Unilever Lecture Theatre, Department of Chemistry.

"CADD & ENAC - A bad hand at Scrabble..?"

Please note that the date of this seminar has been changed

User Dr Peter Hunt, Optibrium Ltd.

Tuesday 03 June 2014, 14:15-15:45

Faceting of multicomponent elastic vesicles

User Dr Rastko Sknepnek (University of Dundee).

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 21 May 2014, 14:15-15:15

Chirality in NMR Spectroscopy

User Professor David Buckingham FRS (University of Cambridge).

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 14 May 2014, 14:15-15:15

Generalizing Euclidean distance to understand polymer uncrossing and knotting: A physicist’s foray into protein folding

User Professor Steven Plotkin (The University of British Columbia).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Thursday 08 May 2014, 14:15-15:15

House Unilever Lecture Theatre, Department of Chemistry.

Visualization of Chemical Space for Medicinal Chemists

User Dr Peter Ertl, Novartis, Basel, Switzerland.

Tuesday 06 May 2014, 14:15-15:30

House Pfizer Lecture Theatre, Department of Chemistry.

"From fragments to target-selective ligands by reaction-driven de novo design"

User Professor Gisbert Schneider. Institute of Pharmaceutical Sciences ETH Zurich.

Monday 28 April 2014, 14:15-15:30

Odorant space: From chemistry to physiology

User Dr Michael Schmuker, Neuroinformatics & Theoretical Neuroscience, Freie Universität Berlin.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Tuesday 25 March 2014, 14:15-15:45

Computer simulation of peptide adsorption

User Professor Michael Allen (University of Warwick).

Wednesday 12 March 2014, 14:15-15:15

Protein-Ligand Binding by Free Energy Simulations: Issues, Successes and Failures

Please note the change of date, one week earlier than originally planned

User Professor Jonathan Essex, University of Southampton.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Tuesday 25 February 2014, 14:15-15:45

(Photo)electrocatalysis: Theory and Mechanisms of Charge Transfer at Metal Surfaces

User Professor Emily Carter (Princeton University).

Monday 17 February 2014, 16:00-17:00

Quantum Mechanics without Wavefunctions

User Professor Emily Carter (Princeton University).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 12 February 2014, 14:15-15:15

Running Combustion Backwards: Fuels from Sunlight, From First Principles

The Linnett Lecture

User Professor Emily Carter (Princeton University).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Tuesday 11 February 2014, 16:00-17:00

Multiscale modelling and mutation approaches to thermal functional dynamics in proteins

User Professor Tom McLeish (Durham University).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 29 January 2014, 14:15-15:15

Diffusion in confined systems

User Professor J. Miguel Rubi (University of Barcelona), Leverhulme Visiting Professor, Department of Chemistry Imperial College .

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 22 January 2014, 14:15-15:15

Modelling Energy Conversion at Interfaces: A Dynamical View

User Professor Karsten Reuter (Technische Universität München).

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 04 December 2013, 14:15-15:15

Quantum fluctuations in hydrogen bond networks: from atmospheric science to enzyme catalysis.

User Professor Thomas Markland (Stanford University).

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Tuesday 26 November 2013, 14:15-15:15

Intrinsic atomic orbitals: An unbiased bridge between quantum theory and chemical concepts

User Dr. Gerald Knizia (University of Stuttgart).

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 13 November 2013, 14:15-15:15

CANCELLED

User Professor Jiri Vanicek (EPFL, Lausanne).

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 06 November 2013, 14:15-15:15

Multidimensional quantum mechanics with trajectory guided basis sets of Coherent States. From nonadiabatic photochemical reactions to dynamics of electrons in strong laser field.

User Dr. Dmitry Shalashilin, University of Leeds.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 30 October 2013, 14:15-15:15

Protein-Ligand Binding by Free Energy Simulations: Issues, Successes and Failures

We regret that due to illness this talk has been cancelled

User Professor Jonathan Essex, University of Southampton.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Tuesday 15 October 2013, 12:00-13:30

Density functional theory as a framework to develop new methods

User Professor Andreas Savin (Université Pierre et Marie Curie, Paris VI).

Wednesday 09 October 2013, 14:15-15:15

House Todd Hamied Room, Department of Chemistry.

"Global Protein Structural Analysis for Drug Discovery"

User Dr Krishna Bulusu, from the Institute of Cancer Research (ICR).

Tuesday 08 October 2013, 14:15-15:45

On the importance of the COSMO polarization charge density for the quantification of molecular interactions in liquid phases

User Prof. Dr. Andreas Klamt, COSMOlogic GmbH & Co. KG.

Wednesday 28 August 2013, 15:00-16:30

House Unilever Lecture Theatre, Department of Chemistry.

Ionic Liquids: Applications in the Chemical-, Electro- and Bio- Sciences

User Douglas R. MacFarlane Australian Centre for Electromaterials Science Monash University, Victoria, Australia.

Tuesday 16 July 2013, 12:00-13:00

Approaching protein dynamics in the post-genome era

User Professor Modesto Orozco, Dept. Biochemistry & Molecular Biology, University of Barcelona .

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Tuesday 11 June 2013, 14:15-15:30

Solid Liquid Crystals and Soft Motors

User Professor Peter Palffy-Muhoray, Kent State University.

Wednesday 05 June 2013, 14:15-15:15

"Molecular Dynamics Simulations of the Influenza Virus Envelope: Complex Interplay between Membrane Proteins and Lipid Domains"

User Dr Daniel Parton, Sloan Kettering Institute, New York.

Wednesday 29 May 2013, 14:15-15:30

Calculations on Tunneling by Carbon Tell Experimentalists Where to Look and What to Look For

User Professor Wes Borden, Unversity of Texas.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Tuesday 28 May 2013, 14:15-15:30

Why Does Cyclobutane-1,2,3,4-tetraone Have a Triplet Ground State

User Professor Wes Borden, University of North Texas.

Wednesday 22 May 2013, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Why Does Cyclobutane-1,2,3,4-tetraone Have a Triplet Ground State?

A TMI RIG Presentation

User Professor Wes Borden, Unversity of Texas.

Wednesday 22 May 2013, 14:15-15:30

"Using computational methods to aid our understanding of ionotropic glutamate receptors at the molecular level"

User Dr Phil Biggin, Department of Biochemistry, University of Oxford.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Tuesday 21 May 2013, 14:15-15:30

Numerically exact methods for nonequilibrium quantum impurity models

User Professor Eran Rabani, University of Tel Aviv.

Wednesday 08 May 2013, 14:15-15:15

Enzyme dynamics, conformations and catalysis

User Professor Adrian Mulholland, Centre for Computational Chemistry, Univeristy of Bristol.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Tuesday 30 April 2013, 14:15-15:30

TB or not TB

Physical chemistry Linnett lecture series

User Professor Richard Zare (Stanford University).

Thursday 14 March 2013, 16:00-17:00

Searching for intermediates in liquid reactions

Physical chemistry Linnett lecture series

User Professor Richard Zare (Stanford University).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Tuesday 12 March 2013, 16:00-17:00

The Linnett Lecture: If you do not fail enough times, you can not possibly succeed

Linnett Lecture

User Professor Richard Zare (Stanford University).

House Department of Chemistry, Cambridge, Wolfson Lecture Theatre.

Tuesday 05 March 2013, 16:00-17:00

“Data Driven Molecular Design & Discovery”

User Dr Scott Lusher, Netherlands eScience Centre.

Thursday 21 February 2013, 11:00-12:00

"Thinking (and looking) out of the box - new tricks for molecular simulation and visualization"

User Dr Marc Baaden, Institut de Biologie Physico-Chimque, Paris.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Tuesday 19 February 2013, 14:15-15:30

Pushing the frontiers of wavefunction based ab initio quantum chemistry

User Professor Frank Neese (Max-Planck-Institute for Chemical Energy Conversion, Mülheim).

Monday 11 February 2013, 16:00-17:00

Modeling of electrochemical interfaces at the atomic scale

User Professor Jan Rossmeisl (Technical University of Denmark, Lyngby).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 06 February 2013, 16:00-17:00

House Pfizer Lecture Theatre, Department of Chemistry.

Unpicking the local structure of adsorbate molecules on surfaces atom by atom

User Professor Phil Woodruff, University of Warwick.

Monday 28 January 2013, 16:00-17:00

Theory, Dynamics, and Mechanisms of Cycloadditions

RSC Robert Robinson award Lecture

User Professor Kendall Houk (University of California, Los Angeles).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Thursday 17 January 2013, 16:00-17:00

House Pfizer Lecture Theatre, Department of Chemistry.

Title to be confirmed

User Dr Lucy Carpenter (University of York).

Monday 03 December 2012, 16:00-17:00

Heat dissipation in nanoscale interfaces and thermodynamic efficiency of molecular machines

User Dr Fernando Bresme (Imperial College).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 28 November 2012, 14:15-15:15

Influence of the Topology of Single-Stranded RNAs on their Assembly in Viruses and Virus-like Particles

User Professor Paul van der Schoot (Technische Universiteit Eindhoven).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 21 November 2012, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Watching Single Molecules

User David Klenerman (University of Cambridge).

Monday 19 November 2012, 16:00-17:00

Selective adsorption of ions to aqueous interfaces and its effects on evaporation rates

RSC Faraday Lecture

User Professor Richard Saykally (University of California, Berkeley).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 14 November 2012, 14:15-15:15

On the origin of 2D electron gases in oxide heterostructures and similar systems: the physics and the chemistry of it

User Emilio Artacho (CIC nanoGUNE Consolider and Cavendish Laboratory).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 07 November 2012, 14:15-15:15

"The mechanisms of solute flux through membrane channels from multi-microsecond equilibrium simulations"

User Dr Martin Ulmschneider, Dept. of Biological Sciences, Birkbeck College, University of London.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Tuesday 30 October 2012, 14:15-15:30

Model potential approaches for treating excess electrons interacting with water clusters and fullerenes

User Professor Ken Jordan (University of Pittsburgh).

Wednesday 03 October 2012, 14:15-15:15

Successes and challenges in the prediction of P450 mediated drug metabolism

User Professor Patrik Rydberg, University of Copenhagen, Department of Drug Design and Pharmacology.

Tuesday 04 September 2012, 14:00-15:30

"Entropy and order parameters from ensembles generated by computer simulations"

User Profressor Klaus Liedl, University of Innsbruck.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 27 June 2012, 15:15-16:30

Dynamics of Biomolecules: from the Glass Transition to Drug Design

User Prof. Jeremy Smith, Oak Ridge National Lab.

Wednesday 20 June 2012, 14:15-15:15

House Pfizer Lecture Theatre, Dept. of Chemistry.

"Dynamics of Biomolecules: from the Glass Transition to Drug Design"

A joint Theory/UCC talk as part of the TMI Research Interest Group

User Professor Jeremy C Smith, Oak Ridge National Laboratory.

Wednesday 20 June 2012, 14:15-15:30

Quantum Chemical Topology: constructing a novel force field with malleable atoms

User Prof. Paul Popelier, University of Manchester.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 06 June 2012, 14:15-15:15

Regenerating organs and other small challenges

[extra seminar]

User Prof. Molly Stevens, Imperial College.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Monday 21 May 2012, 15:30-16:30

Mechanistic Characterization of Homogeneous Catalytic Processes for Water Splitting and CO2 Reduction

User Prof. Christopher Cramer, University of Minnesota (TBC).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 16 May 2012, 14:15-15:15

Topological Ring-Currents in Conjugated Systems

User Dr Roger Mallion, School of Physical Sciences, University of Kent.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 02 May 2012, 14:15-15:15

Structures and Transformations of DNA-mediated Nanoparticle Assemblies: from Principles to Materials

User Dr Oleg Gang, Brookhaven National Laboratory.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 25 April 2012, 14:15-15:15

Theory and Simulation of Biomolecular Systems: Surmounting the Challenge of Bridging the Scales

Note unusual day

User Prof. Greg Voth, University of Chicago (CCP5 Lecturer).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Monday 19 March 2012, 14:15-15:15

Understanding the Action of Proteins

Note unusual day

User Prof. Peter Bolhuis, University of Amsterdam (CCP5 Lecturer).

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Thursday 15 March 2012, 14:15-15:15

How entropic forces can drive chromosome organisation

User Prof. Bela Mulder, FOM Institute AMOLF.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 07 March 2012, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Mechanical Atom Manipulation: Towards a Matter Compiler

User Professor Philip Moriarty, University of Nottingham.

Tuesday 21 February 2012, 16:15-17:15

The Free Energy Landscape Analysis of Complex Dynamics: From Protein Folding to Chess and Biomarkers.

User Dr Sergei Krivov, University of Leeds.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 15 February 2012, 14:15-15:15

Crystal energetics through quantum embedding

User Prof. Fred Manby, University of Bristol.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 01 February 2012, 14:15-15:15

Lessons from Yeast: Drug Uptake and Systems Biology

User Dr Paul D Dobson, Department of Chemical & Biological Engineering, University of Sheffield.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Tuesday 31 January 2012, 14:00-15:30

Electrostatics and soft matter: from star-branched polyelectrolytes to patchy colloids

User Prof. Christos Likos, University of Vienna.

Wednesday 25 January 2012, 14:15-15:15

Mechanostability of proteins and virus capsids

User Prof. Marek Cieplak, Polish Academy of Sciencies.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 18 January 2012, 14:15-15:15

DNA-DNA electrostatic helix specific interactions and their possible role in supercoiling

User Dr Dominic Lee, Imperial College London.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 30 November 2011, 14:15-15:15

How fast folding proteins fold

User Prof. Kresten Lindorff-Larsen, University of Copenhagen.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 23 November 2011, 14:15-15:15

Linnett Lecture: "Beyond Landscapes--the Far-from Equilibrium Cell"

User Prof. Peter Wolynes, Rice University.

House Department of Chemistry, Cambridge, Wolfson Lecture Theatre.

Friday 11 November 2011, 16:00-17:00

Simulation and modeling of materials with atomic detail at IBM: From biophysics to high-tech application

User Prof. Glenn Martyna, IBM T.J. Watson Laboratory.

Thursday 10 November 2011, 16:00-17:00

Linnett Lecture: "The Theory of the Structural Glass Transition"

Joint Theory/Biological Seminar

User Prof. Peter Wolynes, Rice University.

Wednesday 09 November 2011, 14:15-15:15

Linnett Lecture: "Recent Successes of the Energy Landscape Theory of Protein Folding"

Joint Theory/Physical Seminar

User Prof. Peter Wolynes, Rice University.

Tuesday 08 November 2011, 16:00-17:00

Linnett Lecture: "Landscapes of Matter, Energy and Life"

User Prof. Peter Wolynes, Rice University.

House Department of Chemistry, Cambridge, Pfizer lecture theatre.

Thursday 03 November 2011, 15:30-16:30

Understanding interactions in complex systems: from quantum interpretative techniques to polarizable force fields.

User Prof. Jean-Philip Piquemal, UPMC, Sorbonne Universités.

Wednesday 26 October 2011, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Timescales of chemical reactions

User Prof. Mike J Pilling CBE, School of Chemistry, University of Leeds.

Tuesday 25 October 2011, 16:15-17:15

Conformational dynamics of single protein molecules under load

Joint Theory/Biological Seminar

User Prof. Matthias Rief, Technische Universität München.

House Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 12 October 2011, 14:15-15:15

House Pfizer Lecture Theatre, Dept. of Chemistry.

"New Developments in Semiempirical MO Theory for Drug and Materials Design"

This Lecture is part of Professor Clark's MGMS Lecture tour

User Professor Tim Clark, Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany.

Thursday 22 September 2011, 14:00-15:30

ac313's list

Molecular Simulations in Structure-Based Drug Design

User Dr Julien Michel, Royal Society University Research Fellow, School of Chemistry, University of Edinburgh.

Thursday 07 July 2011, 15:30-16:30

House Unilever Lecture Theatre, Department of Chemistry.

Predicting the Folding Behavior of Proteins with a Simple Statistical Model: from qualitative to quantitative descriptions

User Dr Pierpaolo Bruscolini, University of Zaragoza.

Wednesday 15 June 2011, 14:15-15:15

House Unilever Lecture Theatre, Department of Chemistry.

What's wrong with density-functional theory?

User Professor Nicola Marzari, University of Oxford.

Wednesday 08 June 2011, 14:15-15:15

House Unilever Lecture Theatre, Department of Chemistry.

Simulations of ionic liquids for energy applications

User Professor Mathieu Salanne, Université Pierre et Marie Curie.

Wednesday 01 June 2011, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Exploring free-energy landscapes

User Professor Daan Frenkel FRS, Cambridge University Centre for Computational Chemistry, Department of Chemistry.

Thursday 19 May 2011, 15:30-16:30

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

The power of coarse-graining in biomolecular simulations

User Professor Siewert-Jan Marrink, Groningen Biomolecular Sciences and Biotechnology Institute.

Thursday 19 May 2011, 14:00-15:30

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

"Manipulating dynamics: Galilean-invariant friction and stochastic thermostats"

User Professor Herman Berendsen, Groningen Biomolecular Sciences and Biotechnology Institute.

Wednesday 18 May 2011, 14:00-15:30

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

"Molecular dynamics beyond molecules: principles for coarse-graining"

User Professor Herman Berendsen, Groningen Biomolecular Sciences and Biotechnology Institute.

Tuesday 17 May 2011, 14:00-15:30

House Unilever Lecture Theatre, Department of Chemistry.

Soft matter physics and bacteria

User Professor Gerard Wong, UCLA and the University of Illinois.

Wednesday 11 May 2011, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Very narrow lasers to measure wide lines: Frequency comb-referenced determination of pressure broadening, narrowing and shifts for remote sensing

User Professor Trevor Sears, Brookhaven National Laboratory & Stony Brook University NY.

Tuesday 03 May 2011, 16:15-17:15

House Wolfson Lecture Theatre, Department of Chemistry.

An Ising-like Model for Protein Folding

User Dr William Eaton, Laboratory of Chemical Physics, NIDDK, National Institutes of Health, USA.

Wednesday 20 April 2011, 14:15-15:15

House Wolfson Lecture Theatre, Department of Chemistry.

The theory of single molecule force and fluorescence spectroscopy

User Dr Attila Szabo, Laboratory of Chemical Physics, NIDDK, National Institutes of Health, USA.

Wednesday 13 April 2011, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

RSC Faraday Lecture

The Molecular Dance in Surface Reactions Followed a-Molecule-at-a-Time by STM

User Professor John Polanyi, University of Toronto.

Thursday 07 April 2011, 16:15-17:15

House Wolfson Lecture Theatre, Department of Chemistry.

Generalized-ensemble algorithms: efficient conformational sampling techniques for biomolecular simulations

User Professor Yuko Okamoto, Nagoya University, Japan.

Wednesday 06 April 2011, 16:00-17:00

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Quantum nuclear effects on the dynamics and spectroscopy of large molecules in the gas phase. Are they really important?

User Dr Florent Calvo, University of Lyon.

Wednesday 16 March 2011, 14:15-15:15

House Unilever Lecture Theatre, Department of Chemistry.

Modelling synthesis and catalytic applications of doped AIPOs

User Dr Furio Cora.

Monday 14 March 2011, 15:30-16:30

Inorganic Chemistry

Modelling synthesis and catalytic applications of doped AlPOs

Inorganic/Theoretical Joint Seminar

User Dr Furio Cora, University College London.

House Unilever Lecture Theatre, Department of Chemistry.

Monday 14 March 2011, 15:30-16:30

House Pfizer Lecture Theatre, Department of Chemistry.

Physical Chemistry Graduate Seminar

User David Madden, Matthew Ashford, Isabella Stocker.

Friday 11 March 2011, 16:00-17:00

Accurate and efficient calculation of electronic energies through explicitly-correlated wave functions

User Dr David Tew, University of Bristol.

Wednesday 09 March 2011, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Vehicle exhaust nanoparticles: sources and control.

User Dr Martyn Twigg - previously Chief Scientist of Johnson Matthey.

Tuesday 08 March 2011, 16:15-17:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

"Bioactivity Mapping of Chemical Space"

User Dr Jordi Mestres, IMIM, Barcelona Biomedical Reseach Park.

Tuesday 08 March 2011, 14:15-15:30

House Pfizer Lecture Theatre, Department of Chemistry.

What surfactants do at interfaces

User Professor Robert Thomas, University of Oxford.

Tuesday 01 March 2011, 16:15-17:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Dominant reaction pathways of macromolecules: from classical to quantum mechanical calculations

User Dr Pietro Faccioli, University of Trento.

Wednesday 23 February 2011, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Neurotransmitter transporters: from ligand-based to systems chemical biology approaches

User Professor Olivier Taboureau, Center for Biological Sequence Analysis, Technical University of Denmark.

Tuesday 22 February 2011, 14:15-15:30

Centre for Atmospheric Science seminars, Chemistry Dept.

Isotopic constraints on atmospheric methane sources

User Dr Rebecca Fisher, Royal Holloway University of London.

House Unilever Lecture Theatre, Department of Chemistry.

Monday 21 February 2011, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

The PhaseChip: manipulating phase diagrams with microfluidics

User Professor Seth Fraden, Brandeis University.

Wednesday 16 February 2011, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Under pressure: quasi-high pressure effects in nano-pores

User Professor Keith Gubbins, North Carolina State University.

Wednesday 09 February 2011, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Toxicity from Predicting Chemistry - Categories, Read-Across and Integrated Testing Strategies

User Professor Mark Cronin, Liverpool John Moores University.

Tuesday 08 February 2011, 14:15-15:30

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

New correlations in Material Arrest and Failure: Insight from Colloidal Glasses

User Dr Peter Schall, University of Amsterdam.

Wednesday 02 February 2011, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Geometrical aspects of hydrophobic hydration

User Dr Joachim Dzubiella, Technische Universität München.

Wednesday 26 January 2011, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Title to be confirmed

User Dr Giovanni Bussi, Statistical and Biological Physics Sector, SISSA, Trieste.

Wednesday 01 December 2010, 14:15-15:15

House Wolfson Lecture Theatre, Department of Chemistry.

Quantum dynamics of chemical reactions

Royal Society of Chemistry Liversidge Lecture

User Professor David Clary FRS, University of Oxford.

Wednesday 24 November 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

"Visualising and Predicting Organic Reactivity"

User Dr Scott L Cockroft, Lecturer in Organic Chemistry, University of Edinburgh.

Tuesday 23 November 2010, 14:15-15:30

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Title: From coarse-grained models of fibril formation to atomistic details of potential inhibitors

Joint Theoretical/Biophysical Colloquium *** NOTE: UNUSUAL TIME: 10:30 AM ***

User Amedeo Caflish, University of Zurich.

Wednesday 17 November 2010, 10:30-11:30

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

“Accurate in-silico predictions can halve costs for experimental ADME Tox studies”

User Dr Igor Tetko, Institute for Bioinformatics & Systems Biology, Neuherberg.

Tuesday 16 November 2010, 14:15-15:15

House BP Institute, Madingley Rise, Madingley Road, Cambridge.

Polymeric Multilayer Capsules in Materials- and Biosciences

User BP Visiting Lecturer Prof. Helmuth Möhwald, Max Planck Institute of Colloids and Interfaces.

Thursday 11 November 2010, 11:30-12:30

House Pfizer Lecture Theatre, Department of Chemistry.

Multifunctional Polymer Films and Coatings

User BP Visiting Lecturer Prof. Dr. Dr. h.c., Helmuth Möhwald, Max Planck Institute of Colloids and Interfaces.

Wednesday 10 November 2010, 14:30-15:30

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Metal-mediated molecular traps and junctions: a computational design

User Dr Fedor Naumkin, University of Ontario Institute of Technology.

Wednesday 10 November 2010, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Amphiphide Monolayers to study interfacial interactions

There will be a reception following this lecture in the Todd Hamied.

User BP Visiting Lecturer Prof. Dr. Dr. h.c., Helmuth Möhwald, Max Planck Institute of Colloids and Interfaces.

Tuesday 09 November 2010, 14:30-15:30

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

'“Multi-Scale Methods for the Investigation of Biological Structures and Processes”

User Professor Marcus Elstner, Karlsruhe Institute of Technology.

Tuesday 09 November 2010, 14:15-15:30

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Gaussian Approximation Potentials: quantum mechanical accuracy without electrons

User Dr Gabor G. Csányi, Engineering Laboratory, University of Cambridge.

Wednesday 03 November 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Computational analysis of protein-protein interactions: from specific effects to protein ecology

User Dr Bojan Zagrovic, Max F. Perutz Laboratories, University of Vienna.

Wednesday 27 October 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Exploring chemico-biological interactions using connectivity mapping

User Dr Timothy Gant, MRC Toxicology Unit, University of Leicester.

Tuesday 26 October 2010, 14:15-15:30

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Continents, islands, and archipelagos: simulations of human microbial biodiversity and biogeography

User Dr Patrick Warren, Unilever R & D Port Sunlight.

Wednesday 20 October 2010, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

"From clays to the cytosol - approaches for characterising soft matter"

User Professor Athene Donald ( Director, Physics of Medicine, Cavendish Laboratory).

Tuesday 19 October 2010, 16:15-17:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

The bacterial outer membrane: capturing the details with molecular dynamics simulations

User Dr Syma Khalid, School of Chemistry, University of Southampton.

Tuesday 19 October 2010, 14:15-15:30

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Far-from-equilibrium magnetic suspensions: nontrivial dynamic patterns and self-assembled swimmers

User Dr Alexey Snezhko, Materials Science Division, Argonne National Laboratory.

Wednesday 13 October 2010, 14:15-15:15

House Todd Hamied Room, Dept. of Chemistry.

Application of Informatics within Unilever

User Dr Ian Stott, Informatics & Maths Leader, Unilever R & D, Port Sunlight.

Wednesday 13 October 2010, 14:15-15:30

Centre for Atmospheric Science seminars, Chemistry Dept.

Atmospheric Reactions of Peroxy Radicals – Key Intermediates in Ozone Formation and Loss

NOTE unusual DAY and LOCATION Joint with Physical Chemistry

User Dr Geoff Tyndall, NCAR Colorado USA.

House Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 12 October 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

LeuRS Synthetase: An example of water-mediated editing reaction in a hybrid RNA/protein system

User Dr Mauro Boero, University of Strasbourg, Institut de Physique et Chimie des Materiaux de Strasbourg (IPCMS).

Wednesday 06 October 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Past, present, and future of semiempirical methods

User Dr James J P Stewart, Stewart Computational Chemistry, Colorado Springs, USA.

Thursday 16 September 2010, 14:15-15:30

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Challenges in rational computer aided enzyme design

User Professor Arieh Warshe, University of Southern California.

Thursday 02 September 2010, 14:15-15:30

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

In Silico Drug discovery and molecular library focusing

User Professor Amiram Goldblum, The Institute of Drug Research, Faculty of Medicine The Hebrew University of Jerusalem.

Wednesday 30 June 2010, 16:00-17:30

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Simulation studies of the phase behaviour of colloidal dispersions

User Professor Nigel Wilding, University of Bath.

Wednesday 09 June 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

In search of biaxial fluid phase in mixtures of rod and plate like molecules

User Professor George Jackson, Imperial College London.

Wednesday 02 June 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Quantum Dynamics of Photosynthetic Light Harvesting: Excitation Energy Transfer in Nano Bio Structures

User Professor David Coker, University College Dublin.

Wednesday 26 May 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Symmetry, equivalence and molecular self-organisation

User Dr Jack Douglas, National Institute of Standards & Technology (NIST).

Wednesday 19 May 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Surface properties of amorphous silica from a reactive force field model

User Professor Pietro Ballone, Queen's University Belfast.

Wednesday 12 May 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Free Energy methods to study complex biological phenomena

User Dr Francesco Gervasio, Spanish National Cancer Research Centre, Madrid.

Wednesday 05 May 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Anomalous Liquids

User Professor Giancarlo Franzese, University of Barcelona.

Wednesday 28 April 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

"Modelling (skin) lipid bilayers"

User Dr Massimo Noro, Unilever Discover, Port Sunlight.

Tuesday 20 April 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Electrostatic interactions between macromolecules in the weak and strong coupling limit

User Professor Rudolf Podgornik, Josef Stefan Institute, Slovenija.

Wednesday 10 March 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

"New approaches to virtual screening of molecules and reactions"

User Professeur Alexandre Varnek, Faculté de Chimie, Université de Strasbourg,.

Monday 08 March 2010, 12:00-13:30

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

"Precise Distance Measurements in Complex Biological Systems"

User Professor Garland Marshall, Centre for Computational Biology, Washington University.

Friday 05 March 2010, 14:00-15:00

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

The interfacial tension of nanoscopic oil droplets in water is hardly influenced by SDS surfactant

User Dr Sylvie Roke, Max-Planck Institute for Metals Research.

Wednesday 03 March 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

"Chemical Biology and Chemogenomics in Drug Discovery"

User Professor Hugo Kubinyi, Weisenheim am Sand.

Tuesday 02 March 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Excursions on permutationally invariant high dimensional potential energy surfaces

User Professor Joel Bowman, Emory University.

Wednesday 24 February 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Fluctuation induced forces: The critical Casimir effect

User Professor Clemens Bechinger, Universität Stuttgart.

Wednesday 17 February 2010, 14:15-15:15

House Venue to be confirmed.

No Lecture as Royal Society of Chemistry Meeting

User Speaker to be confirmed.

Wednesday 10 February 2010, 00:00-00:00

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

New Approaches to Conformation Dynamics of Biomolecules

User Dr Frank Noé, Freie Universität Berlin.

Wednesday 03 February 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Dynamically-coupled Enzyme Catalysis: Insight from Simulation

User Professor Mike Sutcliffe, University of Manchester.

Wednesday 27 January 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Water and Hydrogen-Bond Dynamics in Aqueous Solutions

User Dr Damien Laage, Ecole Normale Supérior Paris.

Wednesday 20 January 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Machine like functions at the molecular level

User Prof. Dr. Rainer Herges, Otto-Diels-Institut für Organische Chemie, Universität zu Kiel.

Tuesday 19 January 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Ions at Aqueous Interfaces: From Water Surface to Hydrated Proteins

User Professor Pavel Jungwirth, Academy of Sciences of the Czech Republic.

Wednesday 13 January 2010, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Beyond the local approximation: wave-function based correlated methods for solids

User Professor Georg Kresse, Universität Wien.

Wednesday 02 December 2009, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Long Range Magnetic Interactions in Pure Carbon Materials

User Professor Nicholas M Harrison, Imperial College of Science, Technology and Medicine, London.

Wednesday 25 November 2009, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

"Cheminformatics and Metabolism research and services at the European Bioinformatics Institute"

User Dr Christoph Steinbeck Head,Chemoinformatics & Metabolism, EBI.

Tuesday 24 November 2009, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Modeling Protein Aggregation

User Professor Srikanth Sastry, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore.

Wednesday 18 November 2009, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Crawling Across the Web of Chemistry Using ChemSpider

User Dr Antony Williams, VP Strategic Development, ChemSpider, RSC, Wake Forest USA.

Tuesday 17 November 2009, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Explicit and implicit microion representations of dispersions of oppositely charged nanoparticles: expectations and surprises

User Professor Jean-Pierre Hansen FRS, Emeritus 1968 Professor of Chemistry, Cambridge and Emeritus Professor of Physics, Ecole Normale Supérieure de Lyon.

Wednesday 11 November 2009, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

"Adventures with Field Points: virtual screening, scaffold-hopping and beyond"

User Dr Caroline Low, Drug Discovery Centre, ICL.

Tuesday 10 November 2009, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Hydrogen bonding structure and ultrafast dynamics of bulk, interfacial, and confined water

(Joint Theory/Physical Seminar)

User Professor James L Skinner, University of Wisconsin.

Wednesday 04 November 2009, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

We regret that this talk has been cancelled "Structure and function of membrane transporters"

User Professor So Iwata, David Blow Chair of Biophysics, Imperial College London.

Tuesday 03 November 2009, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Single-molecule force spectroscopy: theory, analysis, interpretation

User Professor Olga K Dudko, University of California at San Diego.

Wednesday 28 October 2009, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Incorporation of electronic quantum effects in molecular simulations: Applications of QM/MM Models in Solution Chemistry

User Dr Thomas Hofer, University of Innsbruck.

Wednesday 21 October 2009, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Coarse-grained simulations of DNA nanodevices, the self-assembly of virus-like objects and the evolution of protein complexes

User Dr Jonathan Doye, University of Oxford.

Wednesday 14 October 2009, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

"Calculating selectivities in homogeneous catalysis"

User Professor Per-Ola Norrby, Department of Chemistry, University of Gothenburg,.

Tuesday 13 October 2009, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Computational Studies of Structures and Dynamics of Aqueous Interfaces using Polarizable Potential Models

User Dr Liem Dang, Pacific Northwest National Laboratory.

Wednesday 07 October 2009, 14:15-15:15

House Room U2 02, Unilever Centre for Molecular Informatics, Department of Chemist.

Theoretical and Experimental Studies on Reactions of Organoboranes

User Dr Silvina Pellegrinet (Universidad Nacional de Rosario, Argentina).

Friday 24 July 2009, 09:00-10:00

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Towards realistic computer modeling of large condensed molecular systems

User Dr Maxim Fedorov (Max Planck Institute, Leipzig).

Wednesday 01 July 2009, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Nanofluidics

User Professor Nick Quirke, Nano-bio Physics, University College Dublin.

Tuesday 26 May 2009, 14:15-15:15

Probing the Nature of Asymmetric Hydrogenation of Ketones Catalyzed by Transitional Metal Bifunctional Catalysts

User Professor Ming Lei, Beijing University of Chemical Technology.

Tuesday 19 May 2009, 09:30-10:30

House Room U2 02, Unilever Centre for Molecular Informatics, Department of Chemist.

“SORD and open access for academics to chemical reaction data”

User Dr Dick Wife, SORD.

Wednesday 13 May 2009, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

“Capturing process: In silico, in laboratorio, and all the messy in-between”

User Dr Cameron Neylon, University of Southampton.

Tuesday 12 May 2009, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

“Noise and the accurate determination of microbial diversity from pyrosequencing data”

User Dr Christopher Quince, University of Glasgow.

Wednesday 06 May 2009, 12:00-13:00

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

"Sense and Non-Sense in Drug Discovery"

User Professor Tudor Oprea, University of New Mexico School of Medicine.

Wednesday 22 April 2009, 14:00-15:00

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

The Baeyer Villiger Reaction: Ionic or Neutral

User Professor Nelaine Mora-Diez, Thompson Rivers University.

Thursday 02 April 2009, 11:00-12:00

House Pfizer Lecture Theatre, Department of Chemistry.

Redox chemistry of diamond

http://www.ch.cam.ac.uk/events/colloquia/phys.html

User Dr Katherine Holt (University College London).

Tuesday 10 March 2009, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Graduate Student Seminars

http://www.ch.cam.ac.uk/events/colloquia/phys.html

User Rachel Pike, Amy Stevens.

Tuesday 03 March 2009, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Graduate Student Seminars

http://www.ch.cam.ac.uk/events/colloquia/phys.html

User Neil Dickson, Tamsin Phillips.

Tuesday 24 February 2009, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Graduate Student Seminars

http://www.ch.cam.ac.uk/events/colloquia/phys.html

User Andrew Cassidy, Paul Dunne.

Tuesday 17 February 2009, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

It's not (all) --rocket-- atmospheric science

http://www.ch.cam.ac.uk/events/colloquia/phys.html

User Professor John Pyle (University of Cambridge).

Tuesday 10 February 2009, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Density functional simulation of a fast-ion conducting glass

http://www.ch.cam.ac.uk/events/colloquia/phys.html

User Professor David Drabold (Ohio University).

Tuesday 03 February 2009, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Bionanoscience

User Professor Gil Lee – University College Dublin.

Tuesday 27 January 2009, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Understanding glass transition on the basis of elastic interactions in a liquid

http://www.ch.cam.ac.uk/events/colloquia/theo.html

User Professor Kostya Trachenko (Department of Earth Sciences, University of Cambridge).

Wednesday 21 January 2009, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

How physics can be applied to biological problems

http://www.ch.cam.ac.uk/events/colloquia/phys.html

User Dr Pietro Cicuta (University of Cambridge).

Tuesday 20 January 2009, 16:15-17:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Exchange and Dynamic Correlation

User Professor Nicholas Handy FRS (Department of Chemistry, University of Cambridge).

Wednesday 03 December 2008, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Preparation and Properties of Pharmaceutical Cocrystals

GRADUATE SEMINARS

User Shyam Karki.

Tuesday 02 December 2008, 16:15-17:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Non-covalent interactions: insight into solvation, bio-molecular structure and drug action

User Dr James Platts, Dept. of Chemistry, Cardiff University.

Tuesday 02 December 2008, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Finding new radicals and new electronic states in complex environments

User Dr Timothy Schmidt (University of Sydney).

Wednesday 26 November 2008, 16:15-17:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

A simple model of molecular conduction and a new use for characteristic polynomials

User Professor Patrick Fowler (University of Sheffield).

Wednesday 26 November 2008, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Insights in heterogeneous catalysis mechanisms from DFT calculations

User Dr Philippe Sautet (ENS, Lyon).

Tuesday 25 November 2008, 16:15-17:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Infinitesimal Rigidity and Graph Clustering across Time-scales: Coarse-graining biomolecular assemblies from the bottom-up

User Dr. Sophia Yaliraki, Dept. of Chemistry, Imperial College London.

Tuesday 25 November 2008, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Multiscale modelling of catalytic nanoparticles for CNT synthesis

User Dr James Elliot (Department of Materials Science & Metallurgy, University of Cambridge).

Wednesday 19 November 2008, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Chemical Activity on Graphene Under Stress

User Dr Pedro de Andres (CSIC, Madrid).

Tuesday 18 November 2008, 16:15-17:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Molecular flexibility and recognition in proteins and nucleic acids

User Dr. Charles Laughton, School of Pharmacy, The University of Nottingham.

Tuesday 18 November 2008, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Intermolecular Coulombic Decay and Ultrafast Energy Transfer

User Professor Lorenz Cederbaum (University of Heidelberg).

Wednesday 12 November 2008, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Accelerating Chemistry & Biology: Intelligent Microfluidics

User Professor Andrew de Mello (Imperial College).

Tuesday 11 November 2008, 16:15-17:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Non-equilibrium phase transitions in complex systems

User Dr Sergei Taraskin (Department of Chemistry, University of Cambridge).

Wednesday 05 November 2008, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Predicting Molecular Properties: the Role of Data Visualisation and Feature Selection

User Prof. Ian Nabney, Neural Computing Research Group, School of Engineering and Applied Science, Aston University.

Tuesday 04 November 2008, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Atmospheric Aerosols: Their Effect on Climate and on Human Health

User Dr Markus Kalberer (University of Cambridge).

Tuesday 04 November 2008, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Cold Molecules: Production and Control

User Professor Jeremy Hutson (University of Durham).

Wednesday 29 October 2008, 14:15-15:15

House Pfizer Lecture Theatre, Department of Chemistry.

Particle Engineering: Role of Surface Chemistry

User Dr Jerry Heng (Imperial College).

Tuesday 28 October 2008, 14:15-15:15

House Wolfson Lecture Theatre, Department of Chemistry.

Entropy as an ordering force

Inaugural Lecture

User Professor Daan Frenkel FMRS (Department of Chemistry, University of Cambridge).

Wednesday 22 October 2008, 14:15-15:15

House Wolfson Lecture Theatre, Department of Chemistry.

Dynamics on the way to forming glass: past, present and future

User Professor David Chandler (University of California at Berkeley).

Wednesday 15 October 2008, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Protein Structure Bioinformatics as One Tool to Improve Human Health

User Prof. Gert Vriend, Nijmegen Centre for Molecular Life Sciences.

Tuesday 14 October 2008, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Quantum transitions in Lennard-Jones clusters

User Professor Vladimir Mandelshtam (University of Southern California).

Wednesday 08 October 2008, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Representation and predictive modeling of complex biomolecular datasets

User Prof. Alexander Tropsha, School of Pharmacy, The University of North Carolina at Chapel Hill.

Friday 26 September 2008, 14:00-15:00

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Molecular Informatics for Drug Discovery

User Prof. Jacob de Vlieg, Organon.

Tuesday 10 June 2008, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Protein structure bioinformatics as one tool to improve human health

User Prof. Gert Vriend, Nijmegen Centre for Molecular Life Sciences.

Tuesday 03 June 2008, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Quantum and classical partition functions of water from computer simulation

User Dr. Richard Henchman, School of Chemistry, University of Manchester.

Friday 16 May 2008, 15:00-16:00

House Wolfson Lecture Theatre, Department of Chemistry.

Developing Quantum Topological Molecular Similarity (QTMS)

User Dr. Paul Popelier, School of Chemistry, University of Manchester.

Tuesday 29 April 2008, 14:15-15:15

Using Ontology to Classify Members of a Protein Family

User Dr. Robert Stevens, School of Computer Science, University of Manchester.

Monday 14 April 2008, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Translating Chemogenomics into Medicinal Benefit

User Prof. Andrew Hopkins, College of Life Sciences, University of Dundee.

Tuesday 11 March 2008, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Protein folding - going in the right direction

User Dr. Charlotte Deane, Dept. of Statistics, University of Oxford.

Tuesday 04 March 2008, 14:15-15:15

House Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Analysis of Antibody Sequence and Structure

User Dr. Andrew Martin, Dept. of Biochemistry and Molecular Biology, University College London.

Tuesday 19 February 2008, 14:15-15:15