Search

Physical Chemistry

Working Paper

The genesis of OH-stretching vibrational circular dichroism in chiral molecular crystals

Sascha Jähnigen, Rodolphe Vuilleumier, Anne Zehnacker

Version 1 posted 29 November 2024

110

Downloads

Materials Science

Working Paper

Non-Overlapping Arrangement of Identical Objects: An insight for molecular close packing

José Manuel Nápoles Duarte, Juan Pedro Palomares Báez, Rafael Pacheco Contreras, Marco Antonio Chávez Rojo

Version 1 posted 24 May 2024

129

Downloads

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

619

Downloads

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

580

Downloads

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

413

Downloads

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

573

Downloads

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

551

Downloads

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

672

Downloads

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

783

Downloads

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

354

Downloads

Refine Search

21 results in molecular crystals in Keywords: molecular crystals

The genesis of OH-stretching vibrational circular dichroism in chiral molecular crystals

Non-Overlapping Arrangement of Identical Objects: An insight for molecular close packing

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

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

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

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

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

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

21 results in Keywords: molecular crystals