{"id":68,"date":"2023-08-17T14:39:02","date_gmt":"2023-08-17T18:39:02","guid":{"rendered":"https:\/\/sites.bu.edu\/theochem\/?page_id=68"},"modified":"2025-07-28T21:44:43","modified_gmt":"2025-07-29T01:44:43","slug":"previous-seminars","status":"publish","type":"page","link":"https:\/\/sites.bu.edu\/theochem\/events\/previous-seminars\/","title":{"rendered":"Previous Seminars"},"content":{"rendered":"

2024-2025<\/a><\/h3>\n

2023-2024<\/a><\/h3>\n

2022-2023<\/a><\/h3>\n
\n

2021-2022<\/h3>
\n

Rosana Collepardo-Guevara:<\/strong> Nucleosomes As Liquid-Like Organisers Of Chromatin Organization<\/p>\n

Roland Netz:\u00a0<\/strong>Systematic Coarse-Graining And Non-Markovian Modeling: From Molecular Vibrations To Chemical Reactions And Protein Folding<\/p>\n

Jason Goodpaster:<\/strong>\u00a0New Quantum Chemistry Methodology: Quantum Embedding And Machine Learning Algorithms For Complex Systems<\/p>\n

Alexandre Tkatchenko:\u00a0<\/strong>Quantum Vacuum In Quantum Chemistry And Vice Versa<\/p>\n

Shaama Sharada:<\/strong>\u00a0Catalyst Discovery For Metal-Free, Photoredox CO2 Reduction<\/p>\n

Lucia Reining:<\/strong>\u00a0Design And Use Of Functionals To Describe Materials Properties: Principles, Difficulties, Ways To Go<\/p>\n

Eli Pollak:<\/strong> The Route Going From Transition Path Time Distributions And Protein Folding Times, To Quantum Mechanics, Tunneling Times, Nonadiabatic Transition Times, Uncertainty, And Lower Bounds To Atomic Energies<\/p>\n

Teresa Head-Gordon:<\/strong>\u00a0Importance Of Electrostatics And The Role Of Interfaces For Chemical Transformations<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2020-2021<\/h3>
\n

Dan Tawfik:<\/strong> Protein Evolution: From So Simple A Beginning<\/p>\n

Anna Krylov:<\/strong>\u00a0From Orbitals to Observables and Back\/New Developments in Many-Body Electronic Structure Inspired by Advances in Experimental Light Science<\/p>\n

Aaron Dinner:<\/strong>\u00a0Determining rates and mechanisms of complex reactions<\/p>\n

Grant Rotskoff:<\/strong>\u00a0Dynamics and Sampling in Chemistry & Machine Learning\/Learning Transition States and Transition Operators<\/p>\n

Andrew Ferguson:<\/strong>\u00a0Machine learning and data science in soft materials design and engineering<\/p>\n

Dvira Segal:<\/strong>\u00a0A journey from chemical dynamics to quantum thermodynamics\/The noise is the signal: measurements, calculations, and curious relations<\/p>\n

Daan Frenkel:<\/strong> Entropy: an old-fashioned subject?<\/p>\n

Markus Reiher:<\/strong> Have you ever pulled on a molecule? – Chemical Reactivity by Interactive and Automated Quantum Mechanics<\/p>\n

Michele Ceriotti:<\/strong> Machine learning for materials and molecules, between physics and data<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2019-2020<\/h3>
\n

Francesco Evangelista:<\/strong>\u00a0New Strategies For Multireference Electronic Structure Problems<\/p>\n

Suriyanarayanan Vaikuntanathan:<\/strong>\u00a0Design Principles For Organization And Self-Assembly Far From Equilibrium<\/p>\n

Eric Bittner:<\/strong> Probing Many-Body Correlations With Entangled Photons<\/p>\n

Bill Jorgensen:<\/strong>\u00a0Efficient Discovery Of Potent Enzyme Inhibitors<\/p>\n

Annabella Selloni:<\/strong>\u00a0Structure And Chemistry Of TiO2 Surfaces And Aqueous Interfaces: Insights From Simulations<\/p>\n

Eugene Koonin:<\/strong>\u00a0Diversity, Evolution, And Exaptation Of CRISPR-Cas Systems<\/p>\n

Bin Zhang:<\/strong>\u00a0Multi-Scale Modeling Of Genome Organization<\/p>\n

George Schatz:<\/strong>\u00a0Plasmonic Lattices<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2018-2019<\/h3>
\n

Yu-Shan Lin:<\/strong>\u00a0Enhanced Sampling Methods For Studying And Designing Cyclic Peptides<\/p>\n

Krishnan Raghavachari:<\/strong>\u00a0Fragment-Based Quantum Chemical Methods For Calculating Accurate Energies And Properties Of Large Molecules And Nanoscale Systems<\/p>\n

Markus Meuwly:<\/strong>\u00a0Insights Into Complex Molecular Processes From Quantitative Atomistic Simulations<\/p>\n

Gerhard Hummer:<\/strong>\u00a0Molecular Simulations Of Lipid Membrane Sensing And Shaping<\/p>\n

Jianzhi George Zhang:<\/strong>\u00a0Environmental Impact on Mutational Effects<\/p>\n

Benedetta Mennucci:<\/strong>\u00a0Photoinduced Processes In Biosystems: A Multiscale Strategy To Go From Understanding To Manipulation<\/p>\n

Robert Best:<\/strong>\u00a0Molecular Simulation Tools For Investigating Structure And Dynamics Of Intrinsically Disordered Proteins<\/p>\n

Daniel Crawford:<\/strong>\u00a0The Mysteries Of Chirality, Solvation, And Optical Activity<\/p>\n

Laura Gagliardi:<\/strong>\u00a0Electronically Excited States And Transition-Metal Containing Systems Are A Challenge For Modern Quantum Chemistry<\/p>\n

Mike Harms:<\/strong>\u00a0Computational And Experimental Studies Of Epistasis In Proteins<\/p>\n

Huan-Xiang Zhou:<\/strong>\u00a0Physical Basis Of Protein Liquid-Liquid Phase Separation<\/p>\n

Arun Yethiraj:<\/strong>\u00a0Polymers In Ionic Liquids<\/p>\n

Pengfei Frank Huo:<\/strong>\u00a0New Theoretical Approaches To Investigate Reactions Enabled By Quantum Mechanical Behavior<\/p>\n

Andy McCammon:<\/strong>\u00a0Protein Conformational Changes And Ligand Binding<\/p>\n

Berend Smit:<\/strong>\u00a0The Nanoporous Materials Genome In Action<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2017-2018<\/h3>
\n

Yoshitaka Tanimura:<\/strong>\u00a0Reduced Hierarchal Equations Of Motion Approach To Multi-Dimensional Spectroscopies<\/p>\n

Joe Subotnik:<\/strong>\u00a0The Dynamics Of Coupled Nuclear-Electronic Motion: At The Intersection Of Statistical Mechanics, Electronic Structure Theory, And Solid State Physics<\/p>\n

Revati Kumar:<\/strong>\u00a0Developing Robust Force-Fields For Complex Materials: From Electrolytes For Energy Storage To Atmospheric Processes To Biomimetic Polymers<\/p>\n

Yuji Sugita:\u00a0<\/strong>Machine Learning Approach To Connect Time-Series Data Of Single-Molecule Experiments With Molecular Dynamics Simulations On Protein Folding Dynamics<\/p>\n

Ryan Steele:<\/strong>\u00a0Exploiting Time And Length Scales In Quantum Simulations Of Spectroscopy And Dynamics<\/p>\n

Tim Berkelbach:<\/strong>\u00a0Quantum Chemistry In Nanoscale And Solid-State Materials<\/p>\n

Ignacio Franco:<\/strong>\u00a0Stark Control Of Electrons<\/p>\n

James Kindt<\/strong>:\u00a0Cluster Free Energies From Simple Simulations Of Small Systems, With Help From Number Theory<\/p>\n

Ed Valeev:<\/strong>\u00a0Reduced-Scaling Many-Body Electronic Structure: Old Ideas That Really Work<\/p>\n

Qiang Cui:<\/strong>\u00a0DFTB: Recent Developments And Remaining Challenges<\/p>\n

Mark Gordon:<\/strong>\u00a0Intermolecular Interactions<\/p>\n

William Barford:<\/strong>\u00a0Ultra-Fast Relaxation, Decoherence, And Localization Of Photoexcited States In Pi-Conjugated Polymers<\/p>\n

Trygve Helgaker:<\/strong>\u00a0Chemistry In Strong Magnetic Fields<\/p>\n

John Stanton:<\/strong>\u00a0My Longterm Relationship With A Difficult Molecule<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2016-2017<\/h3>
\n

Markus Deserno:<\/strong>\u00a0The Biophysics Of Lipid Membranes: Elasticity Meets Geometry And Biology<\/p>\n

Paul Zimmerman:<\/strong>\u00a0Digging Deep Into Reactions With New First Principles Techniques<\/p>\n

Jeffrey Neaton:<\/strong>\u00a0Excited States And Energy Conversion In Organic Crystals And At Interfaces Via First-Principles Methods<\/p>\n

Michael Feig:<\/strong>\u00a0Insights Into The Structure And Dynamics Of Biomolecules In Cellular Environments From Computer Simulations<\/p>\n

Mark Tuckerman:<\/strong>\u00a0Exploration And Learning Of Free Energy Landscapes Of Molecular Crystals And Oligopeptides<\/p>\n

Martin Head-Gordon:<\/strong>\u00a0Some Advances In Density Functional Theory For Calculating And Analyzing Chemical Interactions<\/p>\n

Sharon Hammes-Schiffer:<\/strong>\u00a0Proton-Coupled Electron Transfer: Theory And Applications<\/p>\n

Frank Grossmann:<\/strong>\u00a0Semiclassical Initial Value Representations: Basics And Applications To Quantum Dissipation<\/p>\n

Ken Dill:<\/strong>\u00a0Accelerating Atomistic Simulations Of Proteins By Bayesian Inference With Unreliable Information; Cell Biology Is Sometimes Cell Physics<\/p>\n

Adam Willard:<\/strong>\u00a0Nanoscale Disorder Drives The Dynamics Of Excitons In Molecular Semiconductors; What Can Interfacial Water Molecules Tell Us About Solute Structure?<\/p>\n

Weitao Yang:<\/strong>\u00a0Challenges For Density Functional Theory And Progress With Local Scaling Corrections And Pairing Fluctuations<\/p>\n

So Hirata:<\/strong>\u00a0Quantum Field Theory In Chemistry<\/p>\n

Dominika Zgid:<\/strong>\u00a0QM\/QM Embedding Scheme For Strongly Correlated Problems<\/p>\n

Katja Lindenberg:<\/strong>\u00a0Synchronization (And Anti-Synchronization) Of Noisy Arrays Of Coupled Oscillators: The Simplest Models<\/p>\n

Ivet Bahar:<\/strong>\u00a0Elastic Network Models For Exploring Biomolecular Systems Dynamics: Applications At Multiple Scales, From Proteins To The Chromatin<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2015-2016<\/h3>
\n

Lorenz Cederbaum:<\/strong>\u00a0On Systems With And Without Excess Energy In Environment: ICD And Other Interatomic Mechanisms<\/p>\n

Jeremy England:<\/strong>\u00a0Statistical Physics Of Adaptation<\/p>\n

Leeor Kronik:<\/strong>\u00a0Theoretical Spectroscopy Using Density Functional Theory: New Ideas For Long-Standing Problems<\/p>\n

Peter Nordlander:\u00a0<\/strong>Plasmonic Nanostructures: Artificial Molecules<\/p>\n

Eric Neuscamman:<\/strong>\u00a0Targeting Excited States With Quantum Monte Carlo<\/p>\n

Pablo Debenedetti:<\/strong>\u00a0Thermodynamics And Kinetics Of Deeply Supercooled Water: A Computational Perspective<\/p>\n

Nandini Ananth:<\/strong>\u00a0Path Integral Methods For Simulating Nonadiabatic Charge And Energy Transfer Dynamics<\/p>\n

Eugene Shakhnovich:<\/strong>\u00a0Understanding Evolution On Multiple Scales: From Protein Physics To Population Genetics<\/p>\n

Ksenia Bravaya:<\/strong>\u00a0Temporary Yet Fatal: Metastable Electronic States As A Gateway For Electron-Attachment Induced Chemistry<\/p>\n

Francesco Paesani:<\/strong>\u00a0Feel The Interactions: Achieving Chemical Accuracy Through Many-Body Representations<\/p>\n

Artur Izmaylov:<\/strong>\u00a0Topological Phase Effects In Molecular Dynamics Beyond The Born-Oppenheimer Approximation<\/p>\n

Joel Eaves:<\/strong>\u00a0Nonequilibrium Steady States in Atomistic Simulations<\/p>\n

Chris Wolverton:<\/strong>\u00a0Accelerating Materials Discovery With Data-Driven Atomistic Computational Tools<\/p>\n

Gerhard Stock:<\/strong>\u00a0Theory And Simulation Of Functional Dynamics Of Biomolecules<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2014-2015<\/h3>
\n

Troy Van Voorhis:<\/strong>\u00a0Electronic Dynamics In Complex Environments: From Electron Transfer To Singlet Fission<\/p>\n

Kieron Burke:<\/strong>\u00a0Systematic Approach To Density Functional Theory<\/p>\n

Toru Shiozaki:<\/strong>\u00a0Electronic Structure Theory: Beyond The Black Box<\/p>\n

Peter Wolynes:<\/strong>\u00a0The Protein Folding Problem<\/p>\n

Benoit Roux:<\/strong>\u00a0Membrane Potential And Small Charge Movement In Membrane Protein Systems<\/p>\n

Anastassia Alexandrova:<\/strong>\u00a0Design Of Artificial Enzymes: Catalysis Ahead Of Nature<\/p>\n

Alan Aspuru-Guzik:<\/strong>\u00a0A Decade Of Quantum Computing For Quantum Chemistry<\/p>\n

Bill Miller:<\/strong>\u00a0Symmetrical Quasi-Classical Model For Classical Molecular Dynamics Simulations Of Electronically Non-Adiabatic Processes<\/p>\n

Adrian Feguin:<\/strong>\u00a0Real-Time Dynamics Of Strongly Correlated Quantum Systems With The Time-Dependent Density Matrix Renormalization Group<\/p>\n

Jeremy Smith:<\/strong>\u00a0Concepts Of Protein Dynamics In Drug Design<\/p>\n

Shaul Mukamel:<\/strong>\u00a0Multidimensional Electronic And Vibrational Spectroscopy Of Molecules Using Attosecond X-Ray Pulses, Optical Pulses, And Quantum Light<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2013-2014<\/h3>
\n

Atilla Szabo:<\/strong>\u00a0How To Do Research By Changing Notation<\/p>\n

Stefano Baroni:<\/strong>\u00a0Ab Initio Colors<\/p>\n

Robert Harrison:<\/strong>\u00a0Seeking A Sustainable Model For Scientific Simulation<\/p>\n

Fred Manby:<\/strong>\u00a0Electron Correlation In Density Functional And Coupled Cluster Theory<\/p>\n

John Tully:<\/strong>\u00a0Quantum-Classical Dynamics: Issues And Applications<\/p>\n

Irene Burghardt:<\/strong>\u00a0Elementary Processes In Functional Organic Polymer Materials: Does Quantum Coherence Matter?<\/p>\n

Michele Parrinello:<\/strong>\u00a0Challenges And Progress In Atomistic Molecular Dynamics Simulations<\/p>\n

George Schatz:<\/strong>\u00a0Plasmon-Molecule Interactions<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2012-2013<\/h3>
\n

David Manolopoulos:<\/strong>\u00a0Chemical Reaction Rates From Ring Polymer Molecular Dynamics<\/p>\n

Rigoberto Hernandez:<\/strong> Part I:<\/em> Chemical Reaction Dynamics In Complex Environments; Part II:<\/em> Free Energies And Structure Along Reaction Paths<\/p>\n

Valeria Molinero:<\/strong>\u00a0Crystallization Of Water: From The Bulk To The Nanoscale<\/p>\n

Michael Desai:<\/strong>\u00a0The Dynamics Of Genomic Sequence Evolution In Microbial Populations<\/p>\n

Pierre-Nicholas Roy:<\/strong>\u00a0Molecular Superfluids<\/p>\n

Gustavo Scuseria:<\/strong>\u00a0Calculation of Symmetry-Projected Wave Functions<\/p>\n

Victor Batista:<\/strong>\u00a0Studies Of PCET In Natural And Artificial Photosynthesis<\/p>\n

Boris Shraiman:<\/strong>\u00a0Statistical Genetics And Dynamics Of Natural Selection<\/p>\n

Margeret Cheung:<\/strong>\u00a0Protein Structure, Stability, And Folding In The Cell – In Silico Biophysical Approaches<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2011-2012<\/h3>
\n

Jiali Gao:<\/strong>\u00a0Dynamics And Mechanism Of A Most Proficient Enzyme From QM\/MM Simulations: Orotidine Monophosphate Decarboxylase<\/p>\n

Mark Ratner:<\/strong>\u00a0Controlling Electronic Properties Of Molecules By Distortion: Fixing Pathways<\/p>\n

Anna Krylov:<\/strong>\u00a0Electronic Structure Of Open-Shell And Electronically Excited Species: Theory, Methodology, And Applications<\/p>\n

David Leitner:<\/strong>\u00a0Quantum Energy Flow And Localization During Photochemical Reactions In Proteins<\/p>\n

Lasse Jensen:<\/strong>\u00a0Understanding The Molecule-Plasmon Coupling<\/p>\n

Phill Geissler:<\/strong>\u00a0The Diverse Physical Consequences Of Interfacial Fluctuations: From Hofmeister Effects To The Self-Assembly Of Passivated Nanocrystals<\/p>\n

Paul Brumer:<\/strong>\u00a0Quantum Coherence And Incoherence In Molecular Dynamics And Control<\/p>\n

Frank Brown:<\/strong>\u00a0Continuum Models For Biomembrane Dynamics<\/p>\n

Josef Michl:<\/strong>\u00a0Toward Arrays Of Coupled Dipolar Molecular Rotors<\/p>\n

Garnet Chan:<\/strong>\u00a0A Survey Of Electronic Structure And Quantum Embedding Theories<\/p>\n

Ken Dill:<\/strong>\u00a0The Physical Properties Of Cells Are Encoded In Their Proteomes<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2010-2011<\/h3>
\n

Dmitrii Makarov:<\/strong>\u00a0Dynamics Of Biomolecules At The Single-Molecule Level: Lessons From Theory And Computer Simulations<\/p>\n

Neepa Maitra:<\/strong>\u00a0Excitations And Dynamics In Time-Dependent Density Functional Theory: The Fun Of Functional Development<\/p>\n

Nancy Makri:<\/strong>\u00a0Quantum And Semiclassical Path Methods: From Dissipation And Decoherence To Superfluid Dynamics<\/p>\n

Rob Coalson:<\/strong>\u00a0Modeling Permeation Through Biological Ion Channels: A Physico-Chemical Perspective<\/p>\n

Raymond Kapral:<\/strong>\u00a0Chemically-Powered Nanomotors<\/p>\n

David Coker:<\/strong>\u00a0Modeling Coherent Excitation Energy Transfer In Photosynthetic Light Harvesting<\/p>\n

Eric Bittner:<\/strong> Bose-Einstein Condensation Of Exciton\/Polaritons In Organic Thin Film Quantum Wells: Theory And Experimental Prospects<\/p>\n

Jean Luc Br\u00e9das:<\/strong>\u00a0Electronic And Optical Processes In Organic Semiconductors: The Case Of Organic Solar Cells<\/p>\n

Giulia Galli:<\/strong>\u00a0Understanding And Predicting Materials For Energy: Insight From Quantum Simulations<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2009-2010<\/h3>
\n

Barry Dunietz:<\/strong>\u00a0Exploring Conductance Switching Properties Of Molecular Scale Devices – A Computational Approach<\/p>\n

Eli Barkai:<\/strong>\u00a0Weak Ergodicity Breaking<\/p>\n

Lubos Mitas:<\/strong>\u00a0Quantum Monte Carlo: Electronic Structure Applications, Fermion Nodes Topologies And Pfaffian Wavefunctions<\/p>\n

Steven Corcelli:<\/strong>\u00a0Computational Spectroscopy Of Biomolecular Hydration, Structure, And Dynamics<\/p>\n

Victor Batista:<\/strong>\u00a0Studies Of Oxomanganese Complexes For Natural And Artificial Photosynthesis<\/p>\n

Bin Chen:<\/strong>\u00a0Towards Understanding The Nucleation Mechanism For Multi-Component Systems: An Atomistic Approach<\/p>\n

Roger Kamm:<\/strong>\u00a0Models For Cytoskeletal Rheology<\/p>\n

Klaus Schulten:<\/strong>\u00a0New Synthesis Of Experiment, Theory, And Simulation In The Crystallographic And Electron Microscopy Analysis Of Ribosome Function<\/p>\n

Devarajan Thirumalai:<\/strong>\u00a0Folding Landscapes Of Proteins And RNA: Lessons From Single Molecule Studies<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2008-2009<\/h3>
\n

Daan Frenkel:<\/strong>\u00a0Slow Yet Fast: Computer Simulations Of Nucleation Phenomena<\/p>\n

Michael Klein:<\/strong>\u00a0Nothing Amuses More Harmlessly Than Computation<\/p>\n

Eric Vanden-Eijnden:<\/strong>\u00a0Transition Pathways Of Rare Reactive Events In Molecular Simulations<\/p>\n

Michael Deem:<\/strong>\u00a0How Is The Landscape Upon Which Life Evolves Selected: Spontaneous Emergence Of Modularity<\/p>\n

Greg Voth:<\/strong>\u00a0Walking The Tightrope Between Theory And Computation: The Face Of Theoretical Chemistry In The 21st Century<\/p>\n

David Tannor:<\/strong>\u00a0Bohmian Mechanics With Complex Action: An Exact Formulation Of Quantum Mechanics With Complex Trajectories<\/p>\n

Huan-Xiang Zhou:<\/strong>\u00a0Modeling Crowding And Confinement Of Cellular Environments<\/p>\n

Martin Head-Gordon:<\/strong>\u00a0Some Frontiers Of Electronic Structure Theory<\/p>\n

James T. Hynes:<\/strong> Jump Tunes: Water Reorientation Dynamics In Hydration Shells Of Water, Ions, And Hydrophobes<\/p>\n

Edward Valeev:<\/strong>\u00a0Recent Advances In Explicitly-Correlated Electronic Structure Methods<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2007-2008<\/h3>
\n

Jan Martin:<\/strong>\u00a0Computational Thermochemistry And Thermochemical Kinetics: Density Functional And High-Accuracy Ab Initio Approaches<\/p>\n

Sotiris Xantheas:<\/strong>\u00a01) Cooperative Effects In Water: Insights From Electronic Structure Calculations 2) Development Of A New Interaction Potential For Water From First Principles: Structural And Thermodynamic Properties Of Water Clusters, Clathrate Hydrates, Liquid Water And Ice<\/p>\n

Neepa T. Maitra:<\/strong>\u00a0Time-Dependent Density Functional Theory: Foundations, Fortes, Foibles, And Fixes<\/p>\n

Greg Voth:<\/strong>\u00a0Walking The Tightrope Between Theory And Computation: The Face Of Theoretical Chemistry In The 21st Century<\/p>\n

Sabre Kais:<\/strong>\u00a0Finite Size Scaling And Quantum Criticality<\/p>\n

Charles Brooks:<\/strong>\u00a0Living Large With Viruses: Viral Structure, Dynamics And Assembly Explored Through Multi-Resolution, Multi-Scale Modeling Methods<\/p>\n

Jin Wang:<\/strong>\u00a0(1) Energy Landscape Of Cellular Networks (2) Quantifying Specificity And Flexibility Of Biomolecular Recognition<\/p>\n

Troy Van Voorhis:<\/strong> Exploring Electron Transfer Dynamics From First Principles: Problems, Solutions, And More Problems<\/p>\n

Donald Truhlar:<\/strong>\u00a0Variational Transition States, Tunneling, Reaction Kinetics, And Enzyme Catalysis<\/p>\n

Shaul Mukamel:<\/strong>\u00a0Quasiparticle Description Of Coherent Multidimensional Optical Spectroscopy Of Excitons; Life On The Schwinger Loop<\/p>\n

Richard Friesner:<\/strong> High-Resolution Modeling Of Biological Systems: Problems, Progress, And Prospects<\/p>\n

Jeffrey Cina:<\/strong>\u00a0Theoretical Studies Of (Mostly Electronic And Some Vibrational) Ultrafast Spectroscopy Signals<\/p>\n

Arup Chakraborty:<\/strong>\u00a0Frustration And Cooperativity During Selection Of The T Cell Repertoire<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2006-2007<\/h3>
\n

Sergei Tretiak:<\/strong>\u00a0Nonlinear Optical Response And Photodynamics Of Conjugated Molecules: Effects Of Branching And Substitution<\/p>\n

Kieron Burke:<\/strong>\u00a0(1) The ABC Of DFT (2) Putting TD In DFT<\/p>\n

David Ronis:<\/strong>\u00a0Diffusion In Channeled Materials: From Microscopic To Macroscopic Dynamics<\/p>\n

Peter Rossky:<\/strong>\u00a0Simulation Of Condensed Phase Quantum Dynamic<\/p>\n

Bernd Berg:<\/strong>\u00a0(1) A Tutorial Lecture On Markov Chain Monte Carlo Simulations (2) Computer Simulations Of Generalized Ensembles<\/p>\n

Lawrence Pratt:<\/strong>\u00a0FOLLOW THE WATER! From Theory Of Molecular Liquids To What Is Special About Water As The Matrix Of Life<\/p>\n

Alan Aspuru-Guzik:<\/strong>\u00a0Quantum Information And Physical Chemistry: Calculation Of Molecular Energies And Dynamics Of Excitonic Energy Transfer<\/p>\n

John Tully:<\/strong>\u00a0Dynamics At Metal Surfaces: The Role Of Electronic Excitations<\/p>\n

David Mazziotti:<\/strong>\u00a0Quantum Chemistry Without Wavefunctions: Two-Electron Reduced Density Matrices<\/p>\n

Giovanni Vignale:<\/strong>\u00a0Current-Density Functional Theory As Time Goes By<\/p>\n

Joel Bowman:<\/strong>\u00a0Computational And Theoretical Advances In Quantum Analysis And Ab Initio-Based Potentials For Systems With Ca. 30 Coupled Vibrational Modes<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2005-2006<\/h3>
\n

Attila Szabo:<\/strong>\u00a0The Theory Of Single Molecule Fluorescence And Force Spectroscopy<\/p>\n

Brian Space:<\/strong>\u00a0Molecularly Detailed Theories Of Nonlinear Spectroscopy<\/p>\n

Douglas Tobias:<\/strong>\u00a0Molecular Dynamics Simulation Approaches To Studying Aqueous Interfaces Relevant To Atmospheric Chemistry<\/p>\n

Mark Tuckerman:<\/strong>\u00a0From Surface Chemistry To Aqueous Proton Transport: Successes And Challenges In Density Functional Theory<\/p>\n

Michiel Sprik:<\/strong>\u00a0Ab Initio Molecular Dynamics Simulation Of Redox Reactions Of Molecules In Solution<\/p>\n

Albert-Laszlo Barabasi:<\/strong>\u00a0Network Biology: Understanding The Cell’s Functional Organization<\/p>\n

Ron Elber:<\/strong>\u00a0Approaches To Long Time Simulation Of Complex Systems<\/p>\n

Moshe Shapiro:<\/strong>\u00a0Entanglement, Decoherence, Quantum Control And The Derivation Of The X,P Commutation From First Principles<\/p>\n

Peter Bolhuis:<\/strong>\u00a0Sampling Dynamical Pathways In Complex Systems: From Crystal Nucleation To Protein Folding<\/p>\n

Garnet Chan:<\/strong>\u00a0Challenges In Electronic Structure Theory<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2004-2005<\/h3>
\n

Jimmie Doll:<\/strong>\u00a0Structure And Dynamics Of Many-Body Systems: Concepts, Tools And Applications<\/p>\n

Branka Ladanyi:<\/strong>\u00a0Fluctuations Of Permanent And Induced Dipoles In Liquids, With Applications To Wavevector Dependent, Dielectric Permittivity, Light Scattering, And Optical Kerr Effect<\/p>\n

Anatoly B. Kolomeisky:<\/strong>\u00a0Can We Understand The Complex Dynamics Of Motor Protein Using Simple Stochastic Models<\/p>\n

Dmitry Matyushov:<\/strong>\u00a0Electron Transfer, Optical Spectroscopy, And Solvation In Polar Liquid Solvents<\/p>\n

Eric Darve:<\/strong>\u00a0Computing The Free Energy Of Bio Molecular Systems Using Molecular Dynamics And Monte Carlo<\/p>\n

Stephen Berry:<\/strong> Useful, Enlightening, And Amazing Things From Studying Clusters<\/p>\n

David Tannor:<\/strong>\u00a0Control Of Chemical Reactions With Femtosecond Laser Pulses And Optimal Control Of Laser Cooling: A Theory Of Purity Increasing Transformations<\/p>\n

Murugappan Muthukumar:<\/strong>\u00a0How DNA Worms Through Protein Channels<\/p>\n

Martin Zanni:<\/strong>\u00a0New Developments And Applications In Pulsed 2D IR Spectroscopy<\/p>\n

Preston Moore:<\/strong> Coarse-Grained Molecular Dynamics, Development, Implementation, Problems, And Successes<\/p>\n

Harold Scheraga:<\/strong> The Two Aspects Of The Protein Folding Problem<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2003-2004<\/h3>
\n

Eric J. Heller:<\/strong>\u00a0Electrons In Two Dimensions: Quantum Corrals And Quantum Dots<\/p>\n

William M. Gelbart:<\/strong>\u00a0What Is The Pressure In A Virus, And Why<\/p>\n

Herschel A. Rabitz:<\/strong>\u00a0Shaped Laser Pulses As Adaptive Reagents<\/p>\n

J. Daniel Gezelter:<\/strong>\u00a0Simulation Of Slow, Condensed Phases: What We Can Learn From Alloying Nanoparticles And Rippling Membranes<\/p>\n

Victor Batista:<\/strong>\u00a0Multidimensional Quantum Dynamics: Methods And Applications<\/p>\n

Mark A. Ratner:<\/strong>\u00a0Some Modeling Notions For Molecular Nanostructure Assembly<\/p>\n

Benjamin Widom:<\/strong>\u00a0Models Of Hydrophobicity<\/p>\n

William H. Miller:<\/strong>\u00a0Theory Of Chemical Reaction Rates<\/p>\n

Bruce Berne:<\/strong> Diffusion In Confined Liquids And In Liquids With Interfaces<\/p>\n

Jianpeng Ma<\/strong>:\u00a0Simulating, Refining, and Modeling Supermolecular Complexes At Multi-Resolution And Multi-Length Scales<\/p>\n

David Nelson:<\/strong>\u00a0Plateaus And Jumps In Single-Molecule Unzipping And Motor Protein Experiments<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2002-2003<\/h3>
\n

Karl Freed:<\/strong>\u00a0Implicit Solvent Method For Long Time Protein Dynamics, Folding And Aggregation<\/p>\n

Giovanni Ciccotti:<\/strong>\u00a0Quantum-Classical Dynamics and Statistical Mechanics By Partial Wigner Approach<\/p>\n

Raymond Kapral:<\/strong>\u00a0Mixing Quantum And Classical Mechanics: A Partially Miscible Solution<\/p>\n

James Skinner:<\/strong>\u00a0Semiclassical Approach To Quantum Dynamics, With Applications To Vibrational Energy Relaxation In Liquids<\/p>\n

David Wales<\/strong>:\u00a0Taking A Walk On An Energy Landscape<\/p>\n

Shaul Mukamel:<\/strong>\u00a0Multidimensional Nonlinear Spectroscopies; Femtosecond Snapshots Of Electronic And Vibrational Coherence<\/p>\n

Eran Rabani:<\/strong> The World Of Nanocrystals: Theory Of Single And Collective Properties<\/p>\n

Benoit Roux:<\/strong>\u00a0Theory Of Ion Conduction Through Membrane Channels<\/p>\n

Nathan Israeloff:<\/strong>\u00a0Does Cooperation Lead To Relaxation? Slow Molecular Dynamics In Disordered Systems<\/p>\n

David Reichman:<\/strong>\u00a0Models For Understanding Slow Dynamics In Glassy Systems<\/p>\n

Joan-Emma Shea<\/strong>:\u00a0Theory And Simulation Of Protein Folding<\/p>\n

Gerhard Hummer:<\/strong>\u00a0Thermodynamics And Kinetics In Single-Molecule Pulling, Nanotubes, And Proton Pumps<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n

2001-2002<\/h3>
\n

Tom Keyes:<\/strong>\u00a0From Mode Coupling Theory To Instantaneous Normal Modes<\/p>\n

Todd Martinez:<\/strong>\u00a0Hybrid Quantum\/Classical Methods For Atomistic Simulations<\/p>\n

Paul Brumer:<\/strong>\u00a0Controlling Molecular Processes With Lasers: An Exercise In Quantum Interference<\/p>\n

John Straub:<\/strong>\u00a0Reaction Rates And Transition Pathways<\/p>\n

<\/div>\n<\/div>\n<\/span><\/p>\n","protected":false},"excerpt":{"rendered":"

2024-2025 2023-2024 2022-2023<\/p>\n","protected":false},"author":22685,"featured_media":0,"parent":21,"menu_order":3,"comment_status":"closed","ping_status":"closed","template":"page-templates\/no-sidebars.php","meta":[],"_links":{"self":[{"href":"https:\/\/sites.bu.edu\/theochem\/wp-json\/wp\/v2\/pages\/68"}],"collection":[{"href":"https:\/\/sites.bu.edu\/theochem\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/sites.bu.edu\/theochem\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/sites.bu.edu\/theochem\/wp-json\/wp\/v2\/users\/22685"}],"replies":[{"embeddable":true,"href":"https:\/\/sites.bu.edu\/theochem\/wp-json\/wp\/v2\/comments?post=68"}],"version-history":[{"count":18,"href":"https:\/\/sites.bu.edu\/theochem\/wp-json\/wp\/v2\/pages\/68\/revisions"}],"predecessor-version":[{"id":510,"href":"https:\/\/sites.bu.edu\/theochem\/wp-json\/wp\/v2\/pages\/68\/revisions\/510"}],"up":[{"embeddable":true,"href":"https:\/\/sites.bu.edu\/theochem\/wp-json\/wp\/v2\/pages\/21"}],"wp:attachment":[{"href":"https:\/\/sites.bu.edu\/theochem\/wp-json\/wp\/v2\/media?parent=68"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}