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6 results in Keywords: Theoretical Spectroscopy

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

208

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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

1,495

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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

222

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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

639

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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

946

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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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6 results in Theoretical Spectroscopy in Keywords: Theoretical Spectroscopy

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

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

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

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

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

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

6 results in Keywords: Theoretical Spectroscopy