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Chemistry

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Frozen-Density Embedding Based Many-Body Expansions

Daniel Schmitt-Monreal, Christoph R. Jacob

Version 2 posted 09 March 2020

580

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Chemistry

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CAP-EOM-CCSD Method with Smooth Voronoi CAP for Metastable Electronic States in Molecular Clusters

James Gayvert, Ksenia Bravaya

Version 1 posted 21 September 2020

471

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1

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Chemistry

Working Paper

The Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters

Daniel Schmitt-Monreal, Christoph R. Jacob

Version 2 posted 01 June 2021

517

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Chemistry

Working Paper

On the role of charge transfer in many-body non-covalent interactions

Jan Řezáč, Aurélien de la Lande

Version 3 posted 04 July 2023

170

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Chemistry

Working Paper

Supramolecular Secondary Ion Mass Spectrometry - Revealing Molecular Surroundings and Inter-Molecular Interactions in Organic Matter

Maciej Kawecki, Laetitia Bernard, Daniele Passerone, Rowena Crockett

Version 1 posted 19 October 2020

230

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Chemistry

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Computational Tools for Handling Molecular Clusters: Configurational Sampling, Storage, Analysis, and Machine Learning

Jakub Kubečka, Vitus Besel, Ivo Neefjes, Yosef Knattrup, Theo Kurtén, Hanna Vehkamäki, Jonas Elm

Version 1 posted 25 September 2023

106

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Chemistry

Working Paper

Solvent-Mediated Charge Transfer Dynamics of a Model Brown Carbon Aerosol Chromophore: Photophysics of 1-Phenylpyrrole Induced by Water Solvation

Brianna Peterson, Megan Alfieri, David Hood, Christian Hettwer, Daniel Costantino, Daniel Tabor, Nathanael Kidwell

Version 1 posted 01 February 2022

166

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Chemistry

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Revisiting IR spectra of H2S in argon matrix: Identification and assignment of monomer to tetramer

Monu Morwal, Binod Oram, Biman Bandyopadhyay

Version 1 posted 05 December 2023

15

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8 results in molecular clusters in Keywords: molecular clusters

Frozen-Density Embedding Based Many-Body Expansions

CAP-EOM-CCSD Method with Smooth Voronoi CAP for Metastable Electronic States in Molecular Clusters

The Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters

On the role of charge transfer in many-body non-covalent interactions

Supramolecular Secondary Ion Mass Spectrometry - Revealing Molecular Surroundings and Inter-Molecular Interactions in Organic Matter

Computational Tools for Handling Molecular Clusters: Configurational Sampling, Storage, Analysis, and Machine Learning

Solvent-Mediated Charge Transfer Dynamics of a Model Brown Carbon Aerosol Chromophore: Photophysics of 1-Phenylpyrrole Induced by Water Solvation

Revisiting IR spectra of H2S in argon matrix: Identification and assignment of monomer to tetramer

8 results in Keywords: molecular clusters