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Theoretical and Computational Chemistry

Review

Linnett is back: understanding chemical bonds through the lens of Born maxima

María Menéndez-Herrero, Evelio Francisco, Angel Martín Pendás

Version 1 posted 09 December 2024

69

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Physical Chemistry

Working Paper

Pyrolytic Conversion of Glucose into Hydroxymethylfurfural and Furfural: A Survey of Mechanisms and Benchmark Quantum-Chemical Calculations

Roberto López, Dimas Suárez

Version 1 posted 10 November 2023

167

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Theoretical and Computational Chemistry

Working Paper

Large Language Models as Molecular Design Engines

Debjyoti Bhattacharya, Harrison Cassady, Michael Hickner, Wesley Reinhart

Version 3 posted 29 August 2024

1,255

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Physical Chemistry

Working Paper

Rediscovering the particle in a box: Machine learning regression analysis for hypothesis generation in physical chemistry lab

Elizabeth Thrall, Fernando Martinez Lopez, Thomas Egg, Seung Eun Lee, Joshua Schrier, Yijun Zhao

Version 2 posted 03 October 2023

480

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Materials Chemistry

Working Paper

Theoretical investigations on surface stabilities of CuBi2O4 and CuFeO2

Julian Beßner, Stefanie E. Bogenrieder, Robert Neuhoff, Björn Kirchhoff, Timo Jacob

Version 1 posted 21 February 2024

605

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1

Citations

Organic Chemistry

Working Paper

Electrospray ionization tandem mass spectrometry of 4-aryl-3,4-dihydrocoumarins

Herbert Dias, William Santos, Luiz Carlos Silva-Filho, Eduardo Crevelin, J. Scott McIndoe, Ricardo Vessecchi, Antônio Crotti

Version 1 posted 09 February 2024

177

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Theoretical and Computational Chemistry

Working Paper

Revisiting Ion-Pair Interactions in Phase Transfer Catalysis: From Pure Ionic Compounds to Real Catalyst Systems

Iñigo Iribarren, Eric Mates, Cristina Trujillo

Version 1 posted 29 August 2023

235

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Theoretical and Computational Chemistry

Working Paper

MMAEVe: a Versatile Program for Constructing Systems for Molecular Dynamics Simulations and Visualization

Samuel Lindsay, Wesley Sanchez, Yumin Li

Version 1 posted 28 August 2024

94

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Theoretical and Computational Chemistry

Review

Large Language Models in Drug Discovery: A Survey

Raghad AbuNasser

Version 1 posted 03 October 2024

271

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Theoretical and Computational Chemistry

Working Paper

Charting the chemical space of modular heterocyclic nucleophiles for CO₂ capture

Avni Singhal, Glen Junor, Rafael Gomez-Bombarelli

Version 1 posted 04 November 2024

320

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Refine Search

198 results in computational chemistry in Keywords: computational chemistry

Linnett is back: understanding chemical bonds through the lens of Born maxima

Pyrolytic Conversion of Glucose into Hydroxymethylfurfural and Furfural: A Survey of Mechanisms and Benchmark Quantum-Chemical Calculations

Large Language Models as Molecular Design Engines

Rediscovering the particle in a box: Machine learning regression analysis for hypothesis generation in physical chemistry lab

Theoretical investigations on surface stabilities of CuBi2O4 and CuFeO2

Electrospray ionization tandem mass spectrometry of 4-aryl-3,4-dihydrocoumarins

Revisiting Ion-Pair Interactions in Phase Transfer Catalysis: From Pure Ionic Compounds to Real Catalyst Systems

MMAEVe: a Versatile Program for Constructing Systems for Molecular Dynamics Simulations and Visualization

Large Language Models in Drug Discovery: A Survey

Charting the chemical space of modular heterocyclic nucleophiles for CO₂ capture

198 results in Keywords: computational chemistry