tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics

Automated Transition State Search and Its Application to Diverse Types of Organic Reactions

(2017) Leif D. Jacobson et al.   Journal of Chemical Theory and Computation

Reliable and efficient reaction path and transition state finding for surface reactions with the growing string method

(2017) Mina Jafari et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Finding reaction mechanisms, intuitive or otherwise

(2017) Amanda L. Dewyer et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

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

(2017) J. A. Varela et al.   Chemical Science

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

(2016) Theresa Sperger 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

Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces

(2016) Satoshi Maeda et al.   CHEMICAL RECORD

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

(2016) Connie W. Gao et al.   COMPUTER PHYSICS COMMUNICATIONS

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

(2016) Scott Habershon   Journal of Chemical Theory and Computation

Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways

(2016) Lee-Ping Wang et al.   Journal of Chemical Theory and Computation

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

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

(2015) Scott Habershon   JOURNAL OF CHEMICAL PHYSICS

Perspective: Insight into reaction coordinates and dynamics from the potential energy landscape

(2015) D. J. Wales   JOURNAL OF CHEMICAL PHYSICS

Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods

(2015) Yury V. Suleimanov et al.   Journal of Chemical Theory and Computation

Heuristics-Guided Exploration of Reaction Mechanisms

(2015) Maike Bergeler et al.   Journal of Chemical Theory and Computation

Single-ended transition state finding with the growing string method

(2015) Paul M. Zimmerman   JOURNAL OF COMPUTATIONAL CHEMISTRY

Reaction sampling and reactivity prediction using the stochastic surface walking method

(2015) Xiao-Jie Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Transition state geometry prediction using molecular group contributions

(2015) Pierre L. Bhoorasingh et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multi-path variational transition state theory for chiral molecules: the site-dependent kinetics for abstraction of hydrogen from 2-butanol by hydroperoxyl radical, analysis of hydrogen bonding in the transition state, and dramatic temperature dependence of the activation energy

(2015) Junwei Lucas Bao et al.   Chemical Science

Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation

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

Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways

(2014) Bastian Schaefer et al.   JOURNAL OF CHEMICAL PHYSICS

Accounting for conformational flexibility and torsional anharmonicity in the H + CH3CH2OH hydrogen abstraction reactions: A multi-path variational transition state theory study

(2014) Rubén Meana-Pañeda et al.   JOURNAL OF CHEMICAL PHYSICS

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry

(2014) Dmitrij Rappoport 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

Navigating molecular space for reaction mechanisms: an efficient, automated procedure

(2014) Paul M. Zimmerman   MOLECULAR SIMULATION

Discovering chemistry with an ab initio nanoreactor

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

Growing string method with interpolation and optimization in internal coordinates: Method and examples

(2013) Paul M. Zimmerman   JOURNAL OF CHEMICAL PHYSICS

Reliable Transition State Searches Integrated with the Growing String Method

(2013) Paul Zimmerman   Journal of Chemical Theory and Computation

Automated discovery of chemically reasonable elementary reaction steps

(2013) Paul M. Zimmerman   JOURNAL OF COMPUTATIONAL CHEMISTRY

Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method

(2013) Satoshi Maeda et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods

(2013) Satoshi Maeda et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chemistry with Methane: Concepts Rather than Recipes

(2011) Helmut Schwarz   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Multipath Variational Transition State Theory: Rate Constant of the 1,4-Hydrogen Shift Isomerization of the 2-Cyclohexylethyl Radical

(2011) Tao Yu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Graph Theory MeetsAb InitioMolecular Dynamics: Atomic Structures and Transformations at the Nanoscale

(2011) Fabio Pietrucci et al.   PHYSICAL REVIEW LETTERS

Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity

(2011) Tao Yu et al.   Chemical Science

Communications: A systematic method for locating transition structures of A+B→X type reactions

(2010) Satoshi Maeda et al.   JOURNAL OF CHEMICAL PHYSICS

Isomerization of stilbene using enforced geometry optimization

(2010) Jon Baker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Kinetics and Mechanism for Formation of Enols in Reaction of Hydroxide Radical with Propene

(2009) Chong-Wen Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Kinetics of Enol Formation from Reaction of OH with Propene

(2009) Lam K. Huynh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The reaction between propene and hydroxyl

(2009) Judit Zádor et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Automated exploration of reaction channels

(2008) K Ohno et al.   PHYSICA SCRIPTA