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Biological and Medicinal Chemistry

Working Paper

Tautomeric Equilibrium Revisited: proton-tautomerism in solvent and the fundamentals of molecular stability prediction.

Andre Ricardo Carvalho

Version 3 posted 02 October 2019

1,405

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Algorithmic Analysis of Cahn-Ingold-Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation

Robert M. Hanson, John Mayfield, Mikko J. Vainio, Andrey Yerin, Dmitry Redkin, Sophia Musacchio

Version 1 posted 25 May 2018

1,834

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Theoretical and Computational Chemistry

Working Paper

Benchmarking Electronic Structure Methods for Accurate Fixed-Charge Electrostatic Models

Alex Zhou, Michael Schauperl, Paul Nerenberg

Version 2 posted 29 November 2019

867

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Theoretical and Computational Chemistry

Working Paper

Deep Generative Models Enable Navigation in Sparsely Populated Chemical Space

Michael A. Skinnider, R. Greg Stacey, David S. Wishart, Leonard J. Foster

Version 1 posted 27 January 2021

1,508

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3

Citations

Catalysis

Working Paper

Efficiency and suitability when exploring the conformational space of phase transfer catalysts

Iñigo Iribarren, Cristina Trujillo

Version 2 posted 27 July 2022

265

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Theoretical and Computational Chemistry

Working Paper

Benchmarking machine-readable vectors of chemical re- actions on computed activation barriers

Puck van Gerwen, Ksenia R. Briling, Yannick Calvino Alonso, Malte Franke, Clemence Corminboeuf

Version 1 posted 04 September 2023

569

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Theoretical and Computational Chemistry

Working Paper

Linearized Pair-Density Functional Theory for Vertical Excitation Energies

Matthew Hennefarth, Daniel King, Laura Gagliardi

Version 1 posted 07 August 2023

170

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Theoretical and Computational Chemistry

Working Paper

Chemically Accurate Singlet-Triplet Gaps of Arylcarbenes from Local Hybrid Density Functionals

Robin Grotjahn, Justin Purnomo, Dayun Jin, Nicolas Lutfi, Filipp Furche

Version 2 posted 03 May 2024

318

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Physical Chemistry

Working Paper

RotGT-2023: A Benchmark Data Set of Rotational g Tensors

Yury Vishnevskiy

Version 1 posted 21 August 2023

75

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Physical Chemistry

Working Paper

Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory

Hong Zhu, Ruoqi Zhao, Meiyi Liu, Jun Zhang, Jiali Gao

Version 1 posted 21 July 2023

110

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33 results in Benchmark in Keywords: Benchmark

Tautomeric Equilibrium Revisited: proton-tautomerism in solvent and the fundamentals of molecular stability prediction.

Algorithmic Analysis of Cahn-Ingold-Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation

Benchmarking Electronic Structure Methods for Accurate Fixed-Charge Electrostatic Models

Deep Generative Models Enable Navigation in Sparsely Populated Chemical Space

Efficiency and suitability when exploring the conformational space of phase transfer catalysts

Benchmarking machine-readable vectors of chemical re- actions on computed activation barriers

Linearized Pair-Density Functional Theory for Vertical Excitation Energies

Chemically Accurate Singlet-Triplet Gaps of Arylcarbenes from Local Hybrid Density Functionals

RotGT-2023: A Benchmark Data Set of Rotational g Tensors

Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory

33 results in Keywords: Benchmark