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12 results in Keywords: computational spectroscopy

Theoretical and Computational Chemistry

Working Paper

Polarizable Density Embedding for Large Biomolecular Systems

Peter Reinholdt, Frederik Kamper Jørgensen, Jacob Kongsted, Jógvan Magnus Haugaard Olsen

Version 2 posted 22 July 2020

727

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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

139

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Citations

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

288

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Citations

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

252

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Citations

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

313

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Citations

Theoretical and Computational Chemistry

Working Paper

Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps including Hydrogen Bonds

David Carrasco-Busturia, Jógvan Magnus Haugaard Olsen

Version 3 posted 04 August 2023

286

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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

600

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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

765

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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

101

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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

364

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12 results in computational spectroscopy in Keywords: computational spectroscopy

Polarizable Density Embedding for Large Biomolecular Systems

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

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

Polarizable Embedding without Artificial Boundary Polarization

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

Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps including Hydrogen Bonds

The End of Ice I

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

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

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

12 results in Keywords: computational spectroscopy