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Theoretical and Computational Chemistry

Working Paper

ONIOM(QM:QM') Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals

Miguel Rivera, Michael Dommett, Rachel Crespo Otero

Version 1 posted 21 November 2018

665

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Physical Chemistry

Working Paper

Coherent Phonon Catalysts: Lattice Vibrations Drive a Photoinduced Phase Transition in a Molecular Crystal

Christopher Rich, Renee Frontiera

Version 1 posted 20 January 2020

767

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Theoretical and Computational Chemistry

Working Paper

A Full Additive QM/MM Scheme for the Computation of Molecular Crystals with Extension to Many-Body Expansions

Thorsten Teuteberg, Marco Eckhoff, Ricardo A. Mata

Version 1 posted 13 November 2018

564

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Theoretical and Computational Chemistry

Working Paper

Fromage: A Library for the Study of Molecular Crystal Excited States at the Aggregate Scale

Miguel Rivera, Michael Dommett, Amir Sidat, Warda Rahim, Rachel Crespo Otero

Version 1 posted 10 September 2019

656

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Theoretical and Computational Chemistry

Working Paper

Contribution of C−H⋯π Interactions to Polymorphic Transitions of a Molecular Crystal with Disordered Fragments

Takuya Taniguchi, Daisuke Takagi, Toru Asahi

Version 1 posted 01 April 2021

297

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Theoretical and Computational Chemistry

Working Paper

Structure and Stability of Molecular Crystals with Many Body Dispersion Inclusive Density Functional Tight Binding

Majid Mortazavi, Jan Gerit Brandenburg, Reinhard J. Maurer, Alexandre Tkatchenko

Version 1 posted 05 December 2017

573

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Materials Science

Working Paper

A New Nonreactive Force Field for Accurate Molecular Dynamics Simulations of TATB at Extreme Conditions

Matthew Kroonblawd, Paul Lafourcade, Laurence Fried, Jean-Bernard Maillet, Tommy Sewell

Version 1 posted 13 December 2023

142

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Theoretical and Computational Chemistry

Working Paper

Graph comparison of molecular crystals in band gap prediction using neural networks

Takuya Taniguchi, Mayuko Hosokawa, Toru Asahi

Version 2 posted 18 July 2023

388

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Physical Chemistry

Working Paper

Mode-Selective Vibrational Energy Transfer Dynamics in 1,3,5-Trinitroperhydro-1,3,5-Triazine (RDX) Thin Films

Neil Cole-Filipiak, Robert Knepper, Mitchell A. Wood, Krupa Ramasesha

Version 1 posted 31 May 2021

334

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Organic Chemistry

Working Paper

Revisiting Van Der Waals Radii: From Comprehensive Structural Analysis to Knowledge-Based Classification of Interatomic Contacts

Ivan Chernyshov, Ivan Ananyev, Evgeny Pidko

Version 1 posted 27 September 2019

495

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Refine Search

19 results in molecular crystals in Keywords: molecular crystals

ONIOM(QM:QM') Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals

Coherent Phonon Catalysts: Lattice Vibrations Drive a Photoinduced Phase Transition in a Molecular Crystal

A Full Additive QM/MM Scheme for the Computation of Molecular Crystals with Extension to Many-Body Expansions

Fromage: A Library for the Study of Molecular Crystal Excited States at the Aggregate Scale

Contribution of C−H⋯π Interactions to Polymorphic Transitions of a Molecular Crystal with Disordered Fragments

Structure and Stability of Molecular Crystals with Many Body Dispersion Inclusive Density Functional Tight Binding

A New Nonreactive Force Field for Accurate Molecular Dynamics Simulations of TATB at Extreme Conditions

Graph comparison of molecular crystals in band gap prediction using neural networks

Mode-Selective Vibrational Energy Transfer Dynamics in 1,3,5-Trinitroperhydro-1,3,5-Triazine (RDX) Thin Films

Revisiting Van Der Waals Radii: From Comprehensive Structural Analysis to Knowledge-Based Classification of Interatomic Contacts

19 results in Keywords: molecular crystals