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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

770

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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

308

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Physical Chemistry

Working Paper

Molecular and Crystalline Requirements for Solid State Fluorescence Exploiting Excited State Intramolecular Proton Transfer

Michael Dommett, Miguel Rivera, Matthew T. H. Smith, Rachel Crespo Otero

Version 1 posted 18 June 2019

615

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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

575

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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

566

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Theoretical and Computational Chemistry

Working Paper

Excited State Mechanisms in Crystalline Carbazole: The Role of Aggregation and Isomeric Defects

Federico J. Hernández, Rachel Crespo Otero

Version 1 posted 19 May 2021

407

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Materials Science

Working Paper

Anisotropic strength behavior of single-crystal TATB

Matthew Kroonblawd, Brad Steele, Matthew Nelms, Laurence Fried, Ryan Austin

Version 1 posted 01 October 2021

353

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Theoretical and Computational Chemistry

Working Paper

Powder-Diffraction-Based Structural Comparison for Crystal Structure Prediction without Prior Indexing

Alberto Otero de la Roza

Version 2 posted 11 July 2024

281

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Materials Chemistry

Working Paper

Exploration of elastic moduli of molecular crystals via database screening by pretrained neural network potential

Takuya Taniguchi

Version 1 posted 25 October 2023

199

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Physical Chemistry

Working Paper

Mechanically-Sensitive Fluorochromism by Molecular Domino Transformation in a Schiff Base Crystal

Toshiyuki Sasaki, Takanori Nakane, Akihiro Kawamoto, Yakai Zhao, Yushi Fujimoto, Tomohiro Nishizawa, Fuyuki Ito, Upadrasta Ramamurty, Ranjit Thakuria, Genji Kurisu

Version 1 posted 18 August 2023

269

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Refine Search

19 results in molecular crystals in Keywords: molecular crystals

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

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

Molecular and Crystalline Requirements for Solid State Fluorescence Exploiting Excited State Intramolecular Proton Transfer

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

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

Excited State Mechanisms in Crystalline Carbazole: The Role of Aggregation and Isomeric Defects

Anisotropic strength behavior of single-crystal TATB

Powder-Diffraction-Based Structural Comparison for Crystal Structure Prediction without Prior Indexing

Exploration of elastic moduli of molecular crystals via database screening by pretrained neural network potential

Mechanically-Sensitive Fluorochromism by Molecular Domino Transformation in a Schiff Base Crystal

19 results in Keywords: molecular crystals