Portable Models for Entropy Effects on Kinetic Selectivity

Conformational Sampling for Transition State Searches on a Computational Budget

(2022) Qiyuan Zhao et al.   Journal of Chemical Theory and Computation

Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes Based on Reduced-Dimension Space

(2022) Takuro Tsutsumi et al.   Topics in Current Chemistry

Dynamic Effects on Migratory Aptitudes in Carbocation Reactions

(2021) Zhitao Feng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamic Effects in Intramolecular Schmidt Reactions: Entropy, Electrostatic Drag, and Selectivity Prediction

(2021) Qing Sun et al.   CHEMPHYSCHEM

Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics

(2021) Sebastian Spicher et al.   Journal of Chemical Theory and Computation

First-Principles Reaction Dynamics beyond Six-Atom Systems

(2021) Gábor Czakó et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules

(2021) Stefan Grimme et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Extension of the Variational Free Energy Profile and Multistate Bennett Acceptance Ratio Methods for High-Dimensional Potential of Mean Force Profile Analysis

(2021) Timothy J. Giese et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Simplified Protocol for the Calculation of Multiconformer Transition State Theory Rate Constants Applied to Tropospheric OH-Initiated Oxidation Reactions

(2021) Luís P. Viegas   JOURNAL OF PHYSICAL CHEMISTRY A

Dynamic effects on organic reactivity—Pathways to (and from) discomfort

(2021) Dean J. Tantillo   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Reaction Path-Force Matching in Collective Variables: Determining Ab Initio QM/MM Free Energy Profiles by Fitting Mean Force

(2021) Bryant Kim et al.   Journal of Chemical Theory and Computation

Calculating Entropies of Large Molecules in Aqueous Phase

(2021) Oliver J. Conquest et al.   Journal of Chemical Theory and Computation

Interpolation Methods for Molecular Potential Energy Surface Construction

(2021) Hyuk-Yong Kwon et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Entropic Path Sampling: Computational Protocol to Evaluate Entropic Profile along a Reaction Path

(2021) Zhi-Xin Qin et al.   Journal of Physical Chemistry Letters

The Construction of Two-Dimensional Potential Energy Surfaces of Reactions with Post-Transition State Bifurcations

(2020) Hsiao-Han Chuang et al.   Journal of Chemical Theory and Computation

Evolution of the Diels‐Alder Reaction Mechanism Since the 1930s:Woodward, Houk with Woodward, and the Influence of Computational Chemistry on Understanding Cycloadditions

(2020) Kendall N. Houk et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Revealing the Strong Relationships between Ligand Conformers and Activation Barriers: A Case Study of Bisphosphine Reductive Elimination

(2020) Andrew K. Vitek et al.   ACS Catalysis

Extended tight‐binding quantum chemistry methods

(2020) Christoph Bannwarth et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Multiconfigurational Calculations and Nonadiabatic Molecular Dynamics Explain Tricyclooctadiene Photochemical Chemoselectivity

(2020) Jingbai Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solvation Entropy Made Simple

(2019) Alejandro J. Garza   Journal of Chemical Theory and Computation

Entropy-Driven Diastereoselectivity Improvement in the Paternò-Büchi Reaction of 1-Naphthyl Aryl Ethenes with a Chiral Cyanobenzoate through Remote Alkylation

(2018) Keisuke Nagasaki et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Dynamics of Chemical Reactions: Atomistic Visualizations of Organic Reactions, and Homage to van ’t Hoff

(2018) Zhongyue Yang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches

(2018) Maria Besora et al.   JOURNAL OF PHYSICAL CHEMISTRY A

AARON: An Automated Reaction Optimizer for New Catalysts

(2018) Yanfei Guan et al.   Journal of Chemical Theory and Computation

Navigating Past a Fork in the Road: Carbocation−π Interactions Can Manipulate Dynamic Behavior of Reactions Facing Post-Transition-State Bifurcations

(2017) Stephanie R. Hare et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Perspective: chemical dynamics simulations of non-statistical reaction dynamics

(2017) Xinyou Ma et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Post-transition state bifurcations gain momentum – current state of the field

(2017) Stephanie R. Hare et al.   PURE AND APPLIED CHEMISTRY

Stereodivergent, Diels–Alder-initiated organocascades employing α,β-unsaturated acylammonium salts: scope, mechanism, and application

(2017) Mikail E. Abbasov et al.   Chemical Science

Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection

(2016) Benoit Mignolet et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules

(2016) Yi-Pei Li et al.   Journal of Chemical Theory and Computation

The Study of Reactive Intermediates in Condensed Phases

(2016) Barry K. Carpenter et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamics and the Regiochemistry of Nitration of Toluene

(2016) Yexenia Nieves-Quinones et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Case Study of the Mechanism of Alcohol-Mediated Morita Baylis–Hillman Reactions. The Importance of Experimental Observations

(2015) R. Erik Plata et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Importance of Ensemble Averaging in Enzyme Kinetics

(2014) Laura Masgrau et al.   ACCOUNTS OF CHEMICAL RESEARCH

Intrinsic reaction coordinate: Calculation, bifurcation, and automated search

(2014) Satoshi Maeda et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Effect of Anharmonicity on Adsorption Thermodynamics

(2014) GiovanniMaria Piccini et al.   Journal of Chemical Theory and Computation

Solvent-Dependent Enantiodivergence in the Chlorocyclization of Unsaturated Carbamates

(2013) Atefeh Garzan et al.   CHEMISTRY-A EUROPEAN JOURNAL

Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes

(2013) GiovanniMaria Piccini et al.   Journal of Chemical Theory and Computation

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

Entropic Intermediates and Hidden Rate-Limiting Steps in Seemingly Concerted Cycloadditions. Observation, Prediction, and Origin of an Isotope Effect on Recrossing

(2012) Ollie M. Gonzalez-James et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Explaining the Disparate Stereoselectivities of N-Oxide Catalyzed Allylations and Propargylations of Aldehydes

(2012) Tongxiang Lu et al.   ORGANIC LETTERS

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

(2011) Péter G. Szalay et al.   CHEMICAL REVIEWS

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

(2011) Raphael F. Ribeiro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Do we fully understand what controls chemical selectivity?

(2011) Julia Rehbein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Roaming reactions: The third way

(2011) Joel M. Bowman et al.   PHYSICS TODAY

Comment on the Correct Use of Continuum Solvent Models

(2010) Junming Ho et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates

(2009) Carsten Stegelmann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Bifurcations on Potential Energy Surfaces of Organic Reactions

(2008) Daniel H. Ess et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Classical trajectory simulations of post-transition state dynamics

(2008) Upakarasamy Lourderaj et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY