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18 results in Keywords: coupled cluster theory

Theoretical and Computational Chemistry

Working Paper

Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra

Marta L. Vidal, Pavel Pokhilko, Anna Krylov, Sonia Coriani

Version 1 posted 02 July 2020

410

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Theoretical and Computational Chemistry

Working Paper

Transient Absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study

Daniil A. Fedotov, Alexander C. Paul, Henrik Koch, Fabrizio Santoro, Sonia Coriani, Roberto Improta

Version 1 posted 24 September 2021

291

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Citations

Physical Chemistry

Working Paper

Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets

Pavel Pokhilko, Daniil Izmodenov, Anna I. Krylov

Version 1 posted 25 November 2019

435

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Theoretical and Computational Chemistry

Working Paper

Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study

Simone Ghidinelli, Giovanna Longhi, Sergio Abbate, Christof Hättig, Sonia Coriani

Version 1 posted 28 October 2020

252

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Physical Chemistry

Working Paper

A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled-Cluster Type Methods

Balázs Kozma, Attila Tajti, Baptiste Demoulin, Róbert Izsák, Marcel Nooijen, Péter Szalay

Version 1 posted 18 February 2020

593

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Citations

Theoretical and Computational Chemistry

Working Paper

On the Accurate Description of Photoionization Dynamical Parameters

Torsha Moitra, Aurora Ponzi, Henrik Koch, Sonia Coriani, Piero Decleva

Version 1 posted 06 May 2020

484

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Theoretical and Computational Chemistry

Working Paper

Reduction in Hybridization: Lone Pairs Interacting with Empty p Orbitals

Edmund Doerkson, Ryan Fortenberry

Version 1 posted 17 January 2020

488

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Physical Chemistry

Working Paper

Assessment of Density Functional Theory in Predicting Interaction Energies Between Water and Polycyclic Aromatic Hydrocarbons: From Water on Benzene to Water on Graphene

Adeayo Ajala, Vamsee K. Voora, Narbe Mardirossian, Filipp Furche, Paesani Lab

Version 1 posted 27 November 2018

1,031

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Theoretical and Computational Chemistry

Working Paper

Probing Molecular Chirality of Ground and Electronically Excited States in the UV-vis and X-ray Regimes: An EOM-CCSD Study

Josefine Andersen, Kaushik D. Nanda, Anna I. Krylov, Sonia Coriani

Version 1 posted 20 September 2021

383

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Physical Chemistry

Working Paper

The Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

Marta L. Vidal, Michael Epshtein, Valeriu Scutelnic, Zheyue Yang, Tian Xue, Stephen Leone, Anna I. Krylov, Sonia Coriani

Version 2 posted 25 September 2020

679

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18 results in coupled cluster theory in Keywords: coupled cluster theory

Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra

Transient Absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study

Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets

Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study

A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled-Cluster Type Methods

On the Accurate Description of Photoionization Dynamical Parameters

Reduction in Hybridization: Lone Pairs Interacting with Empty p Orbitals

Assessment of Density Functional Theory in Predicting Interaction Energies Between Water and Polycyclic Aromatic Hydrocarbons: From Water on Benzene to Water on Graphene

Probing Molecular Chirality of Ground and Electronically Excited States in the UV-vis and X-ray Regimes: An EOM-CCSD Study

The Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

18 results in Keywords: coupled cluster theory