Sampling reactive regions in phase space by following the minimum dynamic path

Permutationally Invariant Potential Energy Surfaces

(2018) Chen Qu et al.   Annual Review of Physical Chemistry

Reactive molecular dynamics: From small molecules to proteins

(2018) Markus Meuwly   Wiley Interdisciplinary Reviews-Computational Molecular Science

Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces

(2017) Oliver T. Unke et al.   Journal of Chemical Information and Modeling

Reactive collisions for NO(2Π) + N(4S) at temperatures relevant to the hypersonic flight regime

(2017) Otoniel Denis-Alpizar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Perspective: Ultracold molecules and the dawn of cold controlled chemistry

(2016) N. Balakrishnan   JOURNAL OF CHEMICAL PHYSICS

Analytic dynamical corrections to transition state theory

(2016) Onise Sharia et al.   NEW JOURNAL OF PHYSICS

HSO3Cl: a prototype molecule for studying OH-stretching overtone induced photodissociation

(2016) Juvenal Yosa Reyes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prediction of enhanced solvent-induced enantioselectivity for a ring opening with a bifurcating reaction path

(2015) Barry K. Carpenter et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coherent Control of Bond Making

(2015) Liat Levin et al.   PHYSICAL REVIEW LETTERS

Multisurface Adiabatic Reactive Molecular Dynamics

(2014) Tibor Nagy et al.   Journal of Chemical Theory and Computation

Competitive reaction pathways in vibrationally induced photodissociation of H2SO4

(2014) Juvenal Yosa Reyes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reaction-Pathway Selection in the Structural Dynamics of a Heme Protein

(2013) Karin Nienhaus et al.   CHEMISTRY-A EUROPEAN JOURNAL

Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model

(2013) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

Specific Chemical Reactivities of Spatially Separated 3-Aminophenol Conformers with Cold Ca + Ions

(2013) Yuan-Pin Chang et al.   SCIENCE

Transition state theory in liquids beyond planar dividing surfaces

(2010) Rigoberto Hernandez et al.   CHEMICAL PHYSICS

Zero-point energy constrained quasiclassical, classical, and exact quantum simulations of isomerizations and radial distribution functions of the water trimer using an ab initio potential energy surface

(2010) Gábor Czakó et al.   CHEMICAL PHYSICS LETTERS

The EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions

(2009) Shina C. L. Kamerlin et al.   FARADAY DISCUSSIONS

Cold controlled chemistry

(2008) R. V. Krems   PHYSICAL CHEMISTRY CHEMICAL PHYSICS