Search

12 results in Keywords: transition states

Physical Chemistry

Working Paper

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

Yasemin Basdogan, John Keith

Version 1 posted 28 March 2018

568

Downloads

Theoretical and Computational Chemistry

Working Paper

Trapping the Transition State in a [2,3]-Sigmatropic Rearrangement by Applying Pressure

Sourabh Kumar, Tim Stauch

Version 1 posted 26 July 2021

290

Downloads

Theoretical and Computational Chemistry

Working Paper

Reactants, Products, and Transition States of Elementary Chemical Reactions Based on Quantum Chemistry

Colin Grambow, Lagnajit Pattanaik, William H. Green

Version 2 posted 01 April 2020

1,352

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

G-RMSD: Root Mean Square Deviation Based Method for Three-dimensional Molecular Similarity Determination

Tomonori Fukutani,, kohei Miyazawa, Satoru Iwata, Hiroko Satoh

Version 1 posted 05 March 2020

1,375

Downloads

Theoretical and Computational Chemistry

Working Paper

SVECV-f12: benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers.

Oscar Ventura, Martina Kieninger, Aline Katz, Mauricio Vega-Teijido, Marc E. Segovia, Kenneth Irving

Version 2 posted 01 February 2021

662

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

Combined Graph/relational Database Management System for Calculated Chemical Reaction Pathway Data

Timur Gimadiev, Ramil Nugmanov, Dinar Batyrshin, Timur Madzhidov, Satoshi Maeda, Pavel Sidorov, Alexandre Varnek

Version 1 posted 23 October 2020

812

Downloads

Theoretical and Computational Chemistry

Working Paper

Application of numerical basis sets with a family of DFT methods to predict the transition states of Diels-Alder reactions: Assessing the accuracy through synchronous transit method

Saurav Dutta, Bhabani S. Mallik

Version 1 posted 18 December 2017

955

Downloads

Organometallic Chemistry

Working Paper

Evaluating Transition Metal Barrier Heights with the Latest DFT Exchange–Correlation Functionals – the MOBH35 Benchmark Dataset

Mark Iron, Trevor Janes

Version 2 posted 09 April 2019

1,370

Downloads

Theoretical and Computational Chemistry

Working Paper

An automated method for graph-based chemical space exploration and transition state finding.

Pablo Ramos-Sánchez, Jeremy Harvey, Jose Gámez

Version 2 posted 02 June 2022

894

Downloads

Theoretical and Computational Chemistry

Working Paper

An Investigation into Transition States of Cyclic Tetra-Atomic Silicon and Germanium Interstellar Dust Compounds: Si(x)C(4−x), Ge(x)C(4−x), and Ge(x)Si(4−x) (x ∈ {1, 2, 3})

Adam Mackenzie Flowers, Alex Brown, Mariusz Klobukowski

Version 1 posted 13 May 2024

137

Downloads

Citations

Search

Refine Search

12 results in transition states in Keywords: transition states

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

Trapping the Transition State in a [2,3]-Sigmatropic Rearrangement by Applying Pressure

Reactants, Products, and Transition States of Elementary Chemical Reactions Based on Quantum Chemistry

G-RMSD: Root Mean Square Deviation Based Method for Three-dimensional Molecular Similarity Determination

SVECV-f12: benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers.

Combined Graph/relational Database Management System for Calculated Chemical Reaction Pathway Data

Application of numerical basis sets with a family of DFT methods to predict the transition states of Diels-Alder reactions: Assessing the accuracy through synchronous transit method

Evaluating Transition Metal Barrier Heights with the Latest DFT Exchange–Correlation Functionals – the MOBH35 Benchmark Dataset

An automated method for graph-based chemical space exploration and transition state finding.

An Investigation into Transition States of Cyclic Tetra-Atomic Silicon and Germanium Interstellar Dust Compounds: Si(x)C(4−x), Ge(x)C(4−x), and Ge(x)Si(4−x) (x ∈ {1, 2, 3})

12 results in Keywords: transition states