An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis

Computation and Experiment: A Powerful Combination to Understand and Predict Reactivities

(2016) Theresa Sperger et al.   ACCOUNTS OF CHEMICAL RESEARCH

First-Principles Molecular Dynamics Studies of Organometallic Complexes and Homogeneous Catalytic Processes

(2016) Pietro Vidossich et al.   ACCOUNTS OF CHEMICAL RESEARCH

Catalytic Control in Cyclizations: From Computational Mechanistic Understanding to Selectivity Prediction

(2016) Qian Peng et al.   ACCOUNTS OF CHEMICAL RESEARCH

Automated Prediction of Catalytic Mechanism and Rate Law Using Graph-Based Reaction Path Sampling

(2016) Scott Habershon   Journal of Chemical Theory and Computation

Full rate constant matrix contraction method for obtaining branching ratio of unimolecular decomposition

(2016) Yosuke Sumiya et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Nickel-Catalyzed Hydroacylation of Styrenes with Simple Aldehydes: Reaction Development and Mechanistic Insights

(2016) Li-Jun Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Photodissociation of acryloyl chloride at 193 nm: interpretation of the product energy distributions, and new elimination pathways

(2016) Raúl Pérez-Soto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the gas phase fragmentation of protonated uracil: a statistical perspective

(2016) Estefanía Rossich Molina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights

(2015) Theresa Sperger et al.   CHEMICAL REVIEWS

Kinetic Profiling of Catalytic Organic Reactions as a Mechanistic Tool

(2015) Donna G. Blackmond   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

HCN elimination from vinyl cyanide: product energy partitioning, the role of hydrogen–deuterium exchange reactions and a new pathway

(2015) Saulo A. Vázquez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An automated transition state search using classical trajectories initialized at multiple minima

(2015) Emilio Martínez-Núñez   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation

(2014) Laura E. Rush et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

An automated method to find transition states using chemical dynamics simulations

(2014) Emilio Martínez-Núñez   JOURNAL OF COMPUTATIONAL CHEMISTRY

Discovering chemistry with an ab initio nanoreactor

(2014) Lee-Ping Wang et al.   Nature Chemistry

Recent applications of boxed molecular dynamics: a simple multiscale technique for atomistic simulations

(2014) J. Booth et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Carboxylate-Assisted Ruthenium-Catalyzed Alkyne Annulations by C–H/Het–H Bond Functionalizations

(2013) Lutz Ackermann   ACCOUNTS OF CHEMICAL RESEARCH

Localized saddle-point search and application to temperature-accelerated dynamics

(2013) Yunsic Shim et al.   JOURNAL OF CHEMICAL PHYSICS

Automated discovery of chemically reasonable elementary reaction steps

(2013) Paul M. Zimmerman   JOURNAL OF COMPUTATIONAL CHEMISTRY

GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations

(2012) Julio Daniel Carvalho Maia et al.   Journal of Chemical Theory and Computation

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

(2012) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

Chemistry with Methane: Concepts Rather than Recipes

(2011) Helmut Schwarz   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Copper-Catalyzed Aerobic Oxidative CH Functionalizations: Trends and Mechanistic Insights

(2011) Alison E. Wendlandt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

StochKit2: software for discrete stochastic simulation of biochemical systems with events

(2011) K. R. Sanft et al.   BIOINFORMATICS

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

Umbrella sampling

(2011) Johannes Kästner   Wiley Interdisciplinary Reviews-Computational Molecular Science

A computational study of phosphine ligand effects in Suzuki–Miyaura coupling☆

(2010) Jesús Jover et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Copper-Catalyzed Aerobic Oxidative Functionalization of an Arene C−H Bond: Evidence for an Aryl-Copper(III) Intermediate

(2010) Amanda E. King et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Markovian milestoning with Voronoi tessellations

(2009) Eric Vanden-Eijnden et al.   JOURNAL OF CHEMICAL PHYSICS

Free Energy and Kinetics of Conformational Transitions from Voronoi Tessellated Milestoning with Restraining Potentials

(2009) Luca Maragliano et al.   Journal of Chemical Theory and Computation

Kinetics of Helix Unfolding: Molecular Dynamics Simulations with Milestoning†

(2009) Krzysztof Kuczera et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the assumptions underlying milestoning

(2008) Eric Vanden-Eijnden et al.   JOURNAL OF CHEMICAL PHYSICS