Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis

Efficient Basin-Hopping Sampling of Reaction Intermediates through Molecular Fragmentation and Graph Theory

(2014) Yeonjoon Kim et al.   Journal of Chemical Theory and Computation

Zero-point energy effects in anion solvation shells

(2014) Scott Habershon   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

(2013) Scott Habershon et al.   Annual Review of Physical Chemistry

Water Evaporation: A Transition Path Sampling Study

(2012) Patrick Varilly et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Thermodynamic integration from classical to quantum mechanics

(2011) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms

(2011) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)3-Catalyzed Hydroformylation

(2011) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

Vibrationally Quantum-State-Specific Reaction Dynamics of H Atom Abstraction by CN Radical in Solution

(2011) S. J. Greaves et al.   SCIENCE

Onsager–Machlup action-based path sampling and its combination with replica exchange for diffusive and multiple pathways

(2010) Hiroshi Fujisaki et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient stochastic thermostatting of path integral molecular dynamics

(2010) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Large-scale conformational sampling of proteins using temperature-accelerated molecular dynamics

(2010) C. F. Abrams et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ultrafast Electron Diffraction Reveals Dark Structures of the Biological Chromophore Indole

(2008) Sang Tae Park et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water

(2008) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and Direct Generation of Multidimensional Free Energy Surfaces via Adiabatic Dynamics without Coordinate Transformations

(2008) Jerry B. Abrams et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Automated exploration of reaction channels

(2008) K Ohno et al.   PHYSICA SCRIPTA