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Theoretical and Computational Chemistry

Working Paper

Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI

Julia Brüggemann, Mario Wolter, Christoph Jacob

Version 2 posted 14 December 2022

254

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Theoretical and Computational Chemistry

Working Paper

Excited-state properties for extended systems: Efficient hybrid density functional methods.

Anna-Sophia Hehn, Beliz Sertcan, Fabian Belleflamme, Sergey K. Chulkov, Matthew B. Watkins, Jürg Hutter

Version 1 posted 14 February 2022

990

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Physical Chemistry

Working Paper

Interfacial versus confinement effects in the anisotropic frequency-dependent dielectric, THz and IR response of nanoconfined water

Maximilian Becker, Roland Netz

Version 1 posted 20 September 2024

144

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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

276

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Inorganic Chemistry

Working Paper

Revisiting the Dependence of Cu K-Edge X-Ray Absorption Spectra on Oxidation State and Coordination Environment

Julian Rudolph, Christoph R. Jacob

Version 2 posted 03 July 2018

1,553

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Theoretical and Computational Chemistry

Working Paper

Towards Theoretical Spectroscopy with Error Bars: Systematic Quantification of the Structural Sensitivity of Calculated Spectra

Tobias G. Bergmann, Michael O. Welzel, Christoph R. Jacob

Version 2 posted 13 December 2019

656

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Theoretical and Computational Chemistry

Working Paper

Structural Dependence of Extended Amide III Vibrations in Two-Dimensional Infrared Spectra

Julia Brüggemann, Maria Chekmeneva, Mario Wolter, Christoph Jacob

Version 3 posted 05 October 2023

307

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Theoretical and Computational Chemistry

Working Paper

Perturbative spin-orbit couplings for the simulation of extended framework materials

Jan-Robert Vogt, Jan Wilhelm, Huayna Terraschke, Norbert Stock, Anna-Sophia Hehn

Version 1 posted 09 August 2024

178

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8 results in Theoretical Spectroscopy in Keywords: Theoretical Spectroscopy

Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI

Excited-state properties for extended systems: Efficient hybrid density functional methods.

Interfacial versus confinement effects in the anisotropic frequency-dependent dielectric, THz and IR response of nanoconfined water

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

Revisiting the Dependence of Cu K-Edge X-Ray Absorption Spectra on Oxidation State and Coordination Environment

Towards Theoretical Spectroscopy with Error Bars: Systematic Quantification of the Structural Sensitivity of Calculated Spectra

Structural Dependence of Extended Amide III Vibrations in Two-Dimensional Infrared Spectra

Perturbative spin-orbit couplings for the simulation of extended framework materials

8 results in Keywords: Theoretical Spectroscopy