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Theoretical and Computational 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

548

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Theoretical and Computational Chemistry

Working Paper

Frozen-Density Embedding Based Many-Body Expansions

Daniel Schmitt-Monreal, Christoph R. Jacob

Version 2 posted 09 March 2020

592

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Analytical 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

245

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Theoretical and Computational Chemistry

Working Paper

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

479

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1

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Physical 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

181

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Physical Chemistry

Working Paper

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

53

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Physical Chemistry

Working Paper

Competition between C–H‧‧‧S and S–H‧‧‧Cl H-bonds in CHCl3-H2S complex: A matrix isolation IR spectroscopic study

Binod Oram, Monu Morwal, Biman Bandyopadhyay

Version 1 posted 29 December 2023

111

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Earth, Space, and Environmental Chemistry

Working Paper

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

143

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Theoretical and Computational 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

210

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Refine Search

9 results in molecular clusters in Keywords: molecular clusters

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

Frozen-Density Embedding Based Many-Body Expansions

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

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

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

Competition between C–H‧‧‧S and S–H‧‧‧Cl H-bonds in CHCl3-H2S complex: A matrix isolation IR spectroscopic study

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

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

9 results in Keywords: molecular clusters