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Molecular Mechanism of Spectral Tuning by Chloride Binding in Monkey Green Sensitive Visual Pigment

Kazuhiro J. Fujimoto, Fumika Minowa, Michiya Nishina, Shunta Nakamura, Sayaka Ohashi, Kota Katayama, Hideki Kandori, Takeshi Yanai

Version 1 posted 28 November 2022

122

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Theoretical and Computational Chemistry

Working Paper

Rationalizing aggregate structures with orbital contributions to the exchange-repulsion energy

Johannes Henrichsmeyer, Michael Thelen, Marc Bröckel, Mariam Fadel, Stefan Behnle, Majda Sekkal Rahal, Reinhold Fink

Version 1 posted 15 December 2022

126

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Theoretical and Computational Chemistry

Working Paper

Direct Force Constants for Spectroscopic Analysis from Quantum Mechanical Information: SmartField Force Field

emanuele falbo

Version 1 posted 05 December 2022

120

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Organic Chemistry

Working Paper

Multiconfigurational calculations and photodynamics describe norbornadiene photochemistry

Federico Hernandez, Jordan Cox, Jingbai Li, Rachel Crespo-Otero, Steven Lopez

Version 2 posted 23 November 2022

400

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Theoretical and Computational Chemistry

Working Paper

Accurate quantum-chemical fragmentation calculations for ion-water clusters with the density-based many-body expansion

Stefanie Schürmann, Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob

Version 2 posted 22 November 2022

182

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Theoretical and Computational Chemistry

Working Paper

Effects of Solvent-Salt Charge-Transfer Complexes on Oxidative Stability of Li-Ion Battery Electrolytes

Eric Fadel, Francesco Faglioni, Georgy Samsonidze, Nicola Molinari, Boris V. Merinov, William A. Goddard III, Jeffrey C. Grossman, Jonathan P. Mailoa, Boris Kozinsky

Version 1 posted 21 August 2018

837

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Biological and Medicinal Chemistry

Working Paper

The Geometry of the Catalytic Active Site in [FeFe]-Hydrogenases is Determined by Hydrogen Bonding and Proton Transfer

Jifu Duan, Stefan Mebs, Moritz Senger, Konstantin Laun, Florian Wittkamp, Joachim Heberle, Thomas Happe, Eckhard Hofmann, Ulf-Peter Apfel, Martin Winkler, Michael Haumann, Sven T. Stripp

Version 1 posted 22 February 2019

546

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Theoretical and Computational Chemistry

Working Paper

Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters

Haide Wu, Morten Engsvang, Yosef Knattrup, Jakub Kubečka, Jonas Elm

Version 1 posted 04 September 2023

102

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1

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Theoretical and Computational Chemistry

Working Paper

Prediction of strong solvatochromism in a molecular photocatalyst

Miftahussurur Hamidi Putra, Benedikt Bagemihl, Sven Rau, Axel Gross

Version 1 posted 12 January 2023

177

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Materials Science

Working Paper

Double glass transitions in single-component homogeneous liquids due to intramolecular vitrification

Ben Russell, Mario González-Jiménez, Nikita Tukachev, Laure-Anne Hayes, Tajrian Chowdhury, Uroš Javornik, Gregor Mali, Manlio Tassieri, Joy Farnaby, Hans Senn, Klaas Wynne

Version 3 posted 11 May 2023

478

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127 results in Quantum chemistry in Keywords: Quantum chemistry

Molecular Mechanism of Spectral Tuning by Chloride Binding in Monkey Green Sensitive Visual Pigment

Rationalizing aggregate structures with orbital contributions to the exchange-repulsion energy

Direct Force Constants for Spectroscopic Analysis from Quantum Mechanical Information: SmartField Force Field

Multiconfigurational calculations and photodynamics describe norbornadiene photochemistry

Accurate quantum-chemical fragmentation calculations for ion-water clusters with the density-based many-body expansion

Effects of Solvent-Salt Charge-Transfer Complexes on Oxidative Stability of Li-Ion Battery Electrolytes

The Geometry of the Catalytic Active Site in [FeFe]-Hydrogenases is Determined by Hydrogen Bonding and Proton Transfer

Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters

Prediction of strong solvatochromism in a molecular photocatalyst

Double glass transitions in single-component homogeneous liquids due to intramolecular vitrification

127 results in Keywords: Quantum chemistry