Greater Boston Area Theoretical Chemistry Lecture Series

2021-2022

Rosana Collepardo-Guevara:Nucleosomes As Liquid-Like Organisers Of Chromatin Organization

Roland Netz: Systematic Coarse-Graining And Non-Markovian Modeling: From Molecular Vibrations To Chemical Reactions And Protein Folding

Jason Goodpaster: New Quantum Chemistry Methodology: Quantum Embedding And Machine Learning Algorithms For Complex Systems

Alexandre Tkatchenko: Quantum Vacuum In Quantum Chemistry And Vice Versa

Shaama Sharada: Catalyst Discovery For Metal-Free, Photoredox CO2 Reduction

Lucia Reining: Design And Use Of Functionals To Describe Materials Properties: Principles, Difficulties, Ways To Go

Eli Pollak: The Route Going From Transition Path Time Distributions And Protein Folding Times, To Quantum Mechanics, Tunneling Times, Nonadiabaitc Transition Times, Uncertainty And Lower Bounds To Atomic Energies

Teresa Head-Gordon : Importance Of Electrostatics And The Role Of Interfaces For Chemical Transformations

2020-2021

Dan Tawfik:Protein Evolution: From So Simple A Beginning

Anna Krylov: From Orbitals to Observables and Back/New Developments in Many-Body Electronic Structure Inspired by Advances in Experimental Light Science

Aaron Dinner: Determining rates and mechanisms of complex reactions

Grant Rotskoff: Dynamics and Sampling in Chemistry & Machine Learning/Learning Transition States and Transition Operators

Andrew Ferguson: Machine learning and data science in soft materials design and engineering

Dvira Segal: A journey from chemical dynamics to quantum thermodynamics/The noise is the signal: measurements, calculations, and curious relations

Daan Frenkel: Entropy: an old fashioned subject?

Markus Reiher : Have you ever pulled on a molecule? - Chemical Reactivity by Interactive and Automated Quantum Mechanics

Michele Ceriotti : Machine learning for materials and molecules, between physics and data

2019-2020

Francesco Evangelista: New Strategies For Multireference Electronic Structure Problems

Suriyanarayanan Vaikuntanathan: Design Principles For Organization And Self-Assembly Far From Equilibrium

Eric Bittner: Probing Many Body Correlations With Entangled Photons

Bill Jorgensen: Efficient Discovery Of Potent Enzyme Inhibitors

Annabella Selloni: Structure And Chemistry Of TiO2 Surfaces And Aqueous Interfaces: Insights From Simulations

Eugene Koonin: Diversity, Evolution, And Exaptation Of CRISPR-Cas Systems

Bin Zhang: Multi-Scale Modeling Of Genome Organization

Geroge Schatz: Plasmonic Lattices

2018-2019

Yu-Shan Lin: Enhanced Sampling Methods For Studying And Designing Cyclic Peptides

Krishnan Raghavachari: Fragment-Based Quantum Chemical Methods For Calculating Accurate Energies And Properties Of Large Molecules And Nanoscale Systems

Markus Meuwly: Insights Into Complex Molecular Processes From Quantitative Atomistic Simulations

Gerhard Hummer: Molecular Simulations Of Lipid Membrane Sensing And Shaping

Jianzhi George Zhang: Environmental Impact on Mutational Effects

Benedetta Mennucci: Photoinduced Processes In Biosystems: A Multiscale Strategy To Go From Understanding To Manipulation

Robert Best: Molecular Simulation Tools For Investigating Structure And Dynamics Of Intrinsically Disordered Proteins

Daniel Crawford: The Mysteries Of Chirality, Solvation, And Optical Activity

Laura Gagliardi: Electronically Excited States And Transition-Metal Containing Systems Are A Challenge For Modern Quantum Chemistry

Mike Harms: Computational And Experimental Studies Of Epistasis In Proteins

Huan-Xiang Zhou: Physical Basis Of Protein Liquid-Liquid Phase Separation

Arun Yethiraj: Polymers In Ionic Liquids

Pengfei Frank Huo: New Theoretical Approaches To Investigate Reactions Enabled By Quantum Mechanical Behavior

Andy McCammon: Protein Conformational Changes And Ligand Binding

Berend Smit: The Nanoporous Materials Genome In Action

2017-2018

Yoshitaka Tanimura: Reduced Hierarchal Equations Of Motion Approach To Multi-Dimensional Spectroscopies

Joe Subotnik: The Dynamics Of Coupled Nuclear-Electronic Motion: At The Intersection Of Statistical Mechanics, Electronic Structure Theory, And Solid State Physics

Revati Kumar: Developing Robust Force-Fields For Complex Materials: From Electrolytes For Energy Storage To Atmospheric Processes To Biomimetic Polymers

Yuji Sugita: Machine Learning Approach To Connect Time-Series Data Of Single-Molecule Experiments With Molecular Dynamics Simulations On Protein Folding Dynamics

Ryan Steele: Exploiting Time And Length Scales In Quantum Simulations Of Spectroscopy And Dynamics

Tim Berkelbach: Quantum Chemistry In Nanoscale And Solid-State Materials

Ignacio Franco: Stark Control Of Electrons

James Kindt: Cluster Free Energies From Simple Simulations Of Small Systems, With Help From Number Theory

Ed Valeev: Reduced-Scaling Many-Body Electronic Structure: Old Ideas That Really Work

Qiang Cui: DFTB: Recent Developments And Remaining Challenges

Mark Gordon: Intermolecular Interactions

William Barford: Ultra-Fast Relaxation, Decoherence, And Localization Of Photoexcited States In Pi-Conjugated Polymers

Trygve Helgaker: Chemistry In Strong Magnetic Fields

John Stanton: My Longterm Relationship With A Difficult Molecule

2016-2017

Markus Deserno: The Biophysics Of Lipid Membranes: Elasticity Meets Geometry And Biology

Paul Zimmerman: Digging Deep Into Reactions With New First Principles Techniques

Jeffrey Neaton: Excited States And Energy Conversion In Organic Crystals And At Interfaces Via First-Principles Methods

Michael Feig: Insights Into The Structure And Dynamics Of Biomolecules In Cellular Environments From Computer Simulations

Mark Tuckerman: Exploration And Learning Of Free Energy Landscapes Of Molecular Crystals And Oligopeptides

Martin Head-Gordon: Some Advances In Density Functional Theory For Calculating And Analyzing Chemical Interactions

Sharon Hammes-Schiffer: Proton-Coupled Electron Transfer: Theory And Applications

Frank Grossmann: Semiclassical Initial Value Representations: Basics And Applications To Quantum Dissipation

Ken Dill: Accelerating Atomistic Simulations Of Proteins By Bayesian Inference With Unreliable Information; Cell Biology Is Sometimes Cell Physics

Adam Willard: Nanoscale Disorder Drives The Dynamics Of Excitons In Molecular Semiconductors; What Can Interfacial Water Molecules Tell Us About Solute Structure?

Weitao Yang: Challenges For Density Functional Theory And Progress With Local Scaling Corrections And Pairing Fluctuations

So Hirata: Quantum Field Theory In Chemistry

Dominika Zgid: QM/QM Embedding Scheme For Strongly Correlated Problems

Katja Lindenberg: Synchronization (And Anti-Synchronization) Of Noisy Arrays Of Coupled Oscillators: The Simplest Models

Ivet Bahar: Elastic Network Models For Exploring Biomolecular Systems Dynamics: Applications At Multiple Scales, From Proteins To The Chromatin

2015-2016

Lorenz Cederbaum: On Systems With And Without Excess Energy In Environment: ICD And Other Interatomic Mechanisms

Jeremy England: Statistical Physics Of Adaptation

Leeor Kronik: Theoretical Spectroscopy Using Density Functional Theory: New Ideas For Long-Standing Problems

Peter Nordlander: Plasmonic Nanostructures: Artificial Molecules

Eric Neuscamman: Targeting Excited States With Quantum Monte Carlo

Pablo Debenedetti: Thermodynamics And Kinetics Of Deeply Supercooled Water: A Computational Perspective

Nandini Ananth: Path Integral Methods For Simulating Nonadiabatic Charge And Energy Transfer Dynamics

Eugene Shakhnovich: Understanding Evolution On Multiple Scales: From Protein Physics To Population Genetics

Ksenia Bravaya: Temporary Yet Fatal: Metastable Electronic States As A Gateway For Electron-Attachment Induced Chemistry

Francesco Paesani: Feel The Interactions: Achieving Chemical Accuracy Through Many-Body Representations

Artur Izmaylov: Topological Phase Effects In Molecular Dynamics Beyond The Born-Oppenheimer Approximation

Joel Eaves: Nonequilibrium Steady States in Atomistic Simulations

Chris Wolverton: Accelerating Materials Discovery With Data-Driven Atomistic Computational Tools

Gerhard Stock: Theory And Simulation Of Functional Dynamics Of Biomolecules

2014-2015

Troy Van Voorhis: Electronic Dynamics In Complex Environments: From Electron Transfer To Singlet Fission

Kieron Burke: Systematic Approach To Density Functional Theory

Toru Shiozaki: Electronic Structure Theory: Beyond The Black Box

Peter Wolynes: The Protein Folding Problem

Benoit Roux: Membrane Potential And Small Charge Movement In Membrane Protein Systems

Anastassia Alexandrova: Design Of Artificial Enzymes: Catalysis Ahead Of Nature

Alan Aspuru-Guzik: A Decade Of Quantum Computing For Quantum Chemistry

Bill Miller: Symmetrical Quasi-Classical Model For Classical Molecular Dynamics Simulations Of Electronically Non-Adiabatic Processes

Adrian Feguin: Real-Time Dynamics Of Strongly Correlated Quantum Systems With The Time-Dependent Density Matrix Renormalization Group

Jeremy Smith: Concepts Of Protein Dynamics In Drug Design

Shaul Mukamel: Multidimensional Electronic And Vibrational Spectroscopy Of Molecules Using Attosecond X-Ray Pulses, Optical Pulses, And Quantum Light

2013-2014

Atilla Szabo: How To Do Research By Changing Notation

Stefano Baroni: Ab Initio Colors

Robert Harrison: Seeking A Sustainable Model For Scientific Simulation

Fred Manby: Electron Correlation In Density Functional And Coupled Cluster Theory

John Tully: Quantum-Classical Dynamics: Issues And Applications

Irene Burghardt: Elementary Processes In Functional Organic Polymer Materials: Does Quantum Coherence Matter?

Michele Parrinello: Challenges And Progress In Atomistic Molecular Dynamics Simulations

George Schatz: Plasmon-Molecule Interactions

2012-2013

David Manolopoulos: Chemical Reaction Rates From Ring Polymer Molecular Dynamics

Rigoberto Hernandez: Part I : Chemical Reaction Dynamics In Complex Environments; Part II: Free Energies And Structure Along Reaction Paths

Valeria Molinero: Crystallization Of Water: From The Bulk To The Nanoscale

Michael Desai: The Dynamics Of Genomic Sequence Evolution In Microbial Populations

Pierre-Nicholas Roy: Molecular Superfluids

Gustavo Scuseria: Calculation of Symmetry-Projected Wave Functions

Victor Batista: Studies Of PCET In Natural And Artificial Photosynthesis

Boris Shraiman: Statistical Genetics And Dynamics Of Natural Selection

Margeret Cheung: Protein Structure, Stability, And Folding In The Cell - In Silico Biophysical Approaches

2011-2012

Jiali Gao: Dynamics And Mechanism Of A Most Proficient Enzyme From QM/MM Simulations: Orotidine Monophosphate Decarboxylase

Mark Ratner: Controlling Electronic Properties Of Molecules By Distortion: Fixing Pathways

Anna Krylov: Electronic Structure Of Open-Shell And Electronically Excited Species: Theory, Methodology, And Applications

David Leitner: Quantum Energy Flow And Localization During Photochemical Reactions In Proteins

Lasse Jensen: Understanding The Molecule-Plasmon Coupling

Phill Geissler: The Diverse Physical Consequences Of Interfacial Fluctuations: From Hofmeister Effects To The Self-Assembly Of Passivated Nanocrystals

Paul Brumer: Quantum Coherence And Incoherence In Molecular Dynamics And Control

Frank Brown: Continuum Models For Biomembrane Dynamics

Josef Michl: Toward Arrays Of Coupled Dipolar Molecular Rotors

Garnet Chan: A Survey Of Electronic Structure And Quantum Embedding Theories

Ken Dill: The Physical Properties Of Cells Are Encoded In Their Proteomes

2010-2011

Dmitrii Makarov: Dynamics Of Biomolecules At The Single-Molecule Level: Lessons From Theory And Computer Simulations

Neepa Maitra: Excitations And Dynamics In Time-Dependent Density Functional Theory: The Fun Of Functional Development

Nancy Makri: Quantum And Semiclassical Path Methods: From Dissipation And Decoherence To Superfluid Dynamics

Rob Coalson: Modeling Permeation Through Biological Ion Channels: A Physico-Chemical Perspective

Raymond Kapral: Chemically-Powered Nanomotors

David Coker: Modeling Coherent Excitation Energy Transfer In Photosynthetic Light Harvesting

Eric Bittner: Bose Einstein Condensation Of Exciton/Polaritons In Organic Thin Film Quantum Wells: Theory And Experimental Prospects

Jean Luc Brédas: Electronic And Optical Processes In Organic Semiconductors: The Case Of Organic Solar Cells

Guilia Galli: Understanding And Predicting Materials For Energy: Insight From Quantum Simulations

2009-2010

Barry Dunietz: Exploring Conductance Switching Properties Of Molecular Scale Devices - A Computational Approach

Eli Barkai: Weak Ergodicity Breaking

Lubos Mitas: Quantum Monte Carlo: Electronic Structure Applications, Fermion Nodes Topologies And Pfaffian Wavefunctions

Steven Corcelli: Computational Spectroscopy Of Biomolecular Hydration, Structure, And Dynamics

Victor Batista: Studies Of Oxomanganese Complexes For Natural And Artificial Photosynthesis

Bin Chen: Towards Understanding The Nucleation Mechanism For Multi-Component Systems: An Atomistic Approach

Roger Kamm: Models For Cytoskeletal Rheology

Klaus Schulten: New Synthesis Of Experiment, Theory, And Simulation In The Crystallographic And Electron Microscopy Analysis Of Ribosome Function

Devarajan Thirumalai: Folding Landscapes Of Proteins And RNA: Lessons From Single Molecule Studies

2008-2009

Daan Frenkel: Slow Yet Fast: Computer Simulations Of Nucleation Phenomena

Michael Klein: Nothing Amuses More Harmlessly Than Computation

Eric Vanden-Eijnden: Transition Pathways Of Rare Reactive Events In Molecular Simulations

Michael Deem: How Is The Landscape Upon Which Life Evolves Selected: Spontaneous Emergence Of Modularity

Greg Voth: Walking The Tightrope Between Theory And Computation: The Face Of Theoretical Chemistry In The 21st Century

David Tannor: Bohmian Mechanics With Complex Action: An Exact Formulation Of Quantum Mechanics With Complex Trajectories

Huan-Xiang Zhou: Modeling Crowding And Confinement Of Cellular Environments

Martin Head-Gordon: Some Frontiers Of Electronic Structure Theory

James T. Hynes: Jump Tunes: Water Reorientation Dynamics In Hydration Shells Of Water, Ions And Hydrophobes

Edward Valeev: Recent Advances In Explicitly-Correlated Electronic Structure Methods

2007-2008

Jan Martin: Computational Thermochemistry And Thermochemical Kinetics: Density Functional And High-Accuracy Ab Initio Approaches

Sotiris Xantheas: 1) 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

Neepa T. Maitra: Time-Dependent Density Functional Theory: Foundations, Fortes, Foibles, And Fixes

Greg Voth: Walking The Tightrope Between Theory And Computation: The Face Of Theoretical Chemistry In The 21st Century

Sabre Kais: Finite Size Scaling And Quantum Criticality

Charles Brooks: Living Large With Viruses: Viral Structure, Dynamics And Assembly Explored Through Multi-Resolution, Multi-Scale Modeling Methods

Jin Wang: (1) Energy Landscape Of Cellular Networks (2) Quantifying Specificity And Flexibility Of Biomolecular Recognition

Troy Van Voorhis: Exploring Electron Transfer Dynamics From First Principles: Problems, Solutions And More Problems

Donald Truhlar: Variational Transition States, Tunneling, Reaction Kinetics, And Enzyme Catalysis

Shaul Mukamel: Quasiparticle Description Of Coherent Multidimensional Optical Spectroscopy Of Excitons; Life On The Schwinger Loop

Richard Friesner: High Resolution Modeling Of Biological Systems: Problems, Progress,And Prospects

Jeffrey Cina: Theoretical Studies Of (Mostly Electronic And Some Vibrational) Ultrafast Spectroscopy Signals

Arup Chakraborty: Frustration And Cooperativity During Selection Of The T Cell Repertoire

2006-2007

Sergei Tretiak: Nonlinear Optical Response And Photodynamics Of Conjugated Molecules: Effects Of Branching And Substitution

Kieron Burke: (1) The ABC Of DFT (2) Putting TD In DFT

David Ronis: Diffusion In Channeled Materials: From Microscopic To Macroscopic Dynamics

Peter Rossky: Simulation Of Condensed Phase Quantum Dynamic

Bernd Berg: (1) A Tutorial Lecture On Markov Chain Monte Carlo Simulations (2) Computer Simulations Of Generalized Ensembles

Lawrence Pratt: FOLLOW THE WATER! From Theory Of Molecular Liquids To What Is Special About Water As The Matrix Of Life

Alan Aspuru-Guzik: Quantum Information And Physical Chemistry: Calculation Of Molecular Energies And Dynamics Of Excitonic Energy Transfer

John Tully: Dynamics At Metal Surfaces: The Role Of Electronic Excitations

David Mazziotti: Quantum Chemistry Without Wavefunctions: Two-Electron Reduced Density Matrices

Giovanni Vignale: Current-Density Functional Theory As Time Goes By

Joel Bowman: Computational And Theoretical Advances In Quantum Analysis And Ab Initio-Based Potentials For Systems With Ca. 30 Coupled Vibrational Modes

2005-2006

Attila Szabo: The Theory Of Single Molecule Fluorescence And Force Spectroscopy

Brian Space: Molecularly Detailed Theories Of Nonlinear Spectroscopy

Douglas Tobias: Molecular Dynamics Simulation Approaches To Studying Aqueous Interfaces Relevant To Atmospheric Chemistry

Mark Tuckerman: From Surface Chemistry To Aqueous Proton Transport: Successes And Challenges In Density Functional Theory

Michiel Sprik: Ab Initio Molecular Dynamics Simulation Of Redox Reactions Of Molecules In Solution

Albert-Laszlo Barabasi: Network Biology: Understanding The Cell's Functional Organization

Ron Elber: Approaches To Long Time Simulation Of Complex Systems

Moshe Shapiro: Entanglement, Decoherence, Quantum Control And The Derivation Of The X,P Commutation From First Principles

Peter Bolhuis: Sampling Dynamical Pathways In Complex Systems: From Crystal Nucleation To Protein Folding

Garnet Chan: Challenges In Electronic Structure Theory

2004-2005

Jimmie Doll: Structure And Dynamics Of Many-Body Systems: Concepts, Tools And Applications

Branka Ladanyi: Fluctuations Of Permanent And Induced Dipoles In Liquids, With Applications To Wavevector Dependent, Dielectric Permittivity, Light Scattering, And Optical Kerr Effect

Anatoly B. Kolomeisky: Can We Understand The Complex Dynamics Of Motor Protein Using Simple Stochastic Models

Dmitry Matyushov: Electron Transfer, Optical Spectroscopy, And Solvation In Polar Liquid Solvents

Eric Darve: Computing The Free Energy Of Bio Molecular Systems Using Molecular Dynamics And Monte Carlo

Stephen Berry: Useful, Enlightening And Amazing Things From Studying Clusters

David Tannor: Control Of Chemical Reactions With Femtosecond Laser Pulses And Optimal Control Of Laser Cooling: A Theory Of Purity Increasing Transformations

Murugappan Muthukumar: How DNA Worms Through Protein Channels

Martin Zanni: New Developments And Applications In Pulsed 2D IR Spectroscopy

Preston Moore: Coarse Grained Molecular Dynamics, Development, Implementation, Problems, And Successes

Harold Scheraga: The Two Aspects Of The Protein Folding Problemy

2003-2004

Eric J. Heller: Electrons In Two Dimensions: Quantum Corrals And Quantum Dots

William M. Gelbart: What Is The Pressure In A Virus, And Why

Herschel A. Rabitz: Shaped Laser Pulses As Adaptive Reagents

J. Daniel Gezelter: Simulation Of Slow, Condensed Phases: What We Can Learn From Alloying Nanoparticles And Rippling Membranes

Victor Batista: Multidimensional Quantum Dynamics: Methods And Applications

Mark A. Ratner: Some Modeling Notions For Molecular Nanostructure Assembly

Benjamin Widom: Models Of Hydrophobicity

William H. Miller: Theory Of Chemical Reaction Rates

Bruce Berne: Diffusion In Confined Liquids And In Liquids With Inferfaces

Jianpeng Ma: Simulating, Refining, and Modeling Supermolecular Complexes At Multi-Resolution And Multi-Length Scales

David Nelson: Plateaus And Jumps In Single-Molecule Unzipping And Motor Protein Experiments

2002-2003

Karl Freed: Implicit Solvent Method For Long Time Protein Dynamics, Folding And Aggregation

Giovanni Ciccotti: Quantum-Classical Dynamics and Statistical Mechanics By Partial Wigner Approach

Raymond Kapral: Mixing Quantum And Classical Mechanics: A Partially Miscible Solution

James Skinner: Semiclassical Approach To Quantum Dynamics, With Applications To Vibrational Energy Relaxation In Liquids

David Wales: Taking A Walk On An Energy Landscape

Shaul Mukamel: Multidimensional Nonlinear Spectroscopies; Femtosecond Snapshots Of Electronic And Vibrational Coherence

Eran Rabani: The World Of Nanocrytals: Theory Of Single And Collective Properties

Benoit Roux: Theory Of Ion Conduction Through Membrane Channels

Nathan Israeloff: Does Cooperation Lead To Relaxation? Slow Molecular Dynamics In Disordered Systems

David Reichman: Models For Understanding Slow Dynamics In Glassy Systems

Joan-Emma Shea: Theory And Simulation Of Protein Folding

Gerhard Hummer: Thermodynamics And Kinetics In Single-Molecule Pulling, Nanotubes, And Proton Pumps

2001-2002

Tom Keyes: From Mode Coupling Theory To Instantaneous Normal Modes

Todd Martinez: Hybrid Quantum/Classical Methods For Atomistic Simulations

Paul Brumer: Controlling Molecular Processes With Lasers: An Exercise In Quantum Interference

John Straub: Reaction Rates And Transition Pathways