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12 results in Keywords: Computational Spectroscopy

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

443

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Physical Chemistry

Working Paper

Partial Density of States Representation for Accurate Deep Neural Network Predictions of X-ray Spectra

Clelia Middleton, Basile Curchod, Thomas Penfold

Version 1 posted 09 February 2024

641

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Citations

Theoretical and Computational Chemistry

Working Paper

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding

Maximilian Scheurer, Peter Reinholdt, Erik Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted

Version 1 posted 30 July 2019

777

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Physical Chemistry

Working Paper

The End of Ice I

Daniel R. Moberg, Daniel Becker, Christoph W. Dierking, Florian Zurheide, Bernhard Bandow, Udo Buck, Arpa Hudait, Valeria Molinero, Paesani Lab, Thomas Zeuch

Version 1 posted 11 July 2019

606

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Physical Chemistry

Working Paper

Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees

Maximilian Scheurer, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted

Version 1 posted 05 March 2021

566

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Theoretical and Computational Chemistry

Working Paper

An efficient protocol for computing MCD spectra in a broad frequency range combining resonant and damped CC2 quadratic response theory

Josefine H. Andersen, Sonia Coriani, Christof Hättig

Version 1 posted 24 May 2023

150

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Citations

Theoretical and Computational Chemistry

Working Paper

Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism

Josefine Hvarregaard Andersen, Christof Hättig, Sonia Coriani, Petr Stepanek

Version 1 posted 31 May 2023

109

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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

324

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Citations

Theoretical and Computational Chemistry

Working Paper

Structure and thermodynamics of water adsorption in NU- 1500-Cr

Ching-Hwa Ho, Mason L. Valentine, Zhijie Chen, Haomiao Xie, Omar K. Farha, Wei Xiong, Francesco Paesani

Version 1 posted 04 January 2023

372

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Theoretical and Computational Chemistry

Working Paper

Polarizable Embedding without Artificial Boundary Polarization

Sonata Kvedaravičiūtė, David Carrasco-Busturia, Klaus B. Møller, Jógvan Magnus Haugaard Olsen

Version 2 posted 15 June 2023

593

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12 results in Computational Spectroscopy in Keywords: Computational Spectroscopy

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

Partial Density of States Representation for Accurate Deep Neural Network Predictions of X-ray Spectra

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding

The End of Ice I

Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees

An efficient protocol for computing MCD spectra in a broad frequency range combining resonant and damped CC2 quadratic response theory

Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism

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

Structure and thermodynamics of water adsorption in NU- 1500-Cr

Polarizable Embedding without Artificial Boundary Polarization

12 results in Keywords: Computational Spectroscopy