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Physical Chemistry

Working Paper

Evaluation of Infrared Intensities using Diffusion Monte Carlo

Pattrapon Moonkaen, Anne McCoy

Version 1 posted 19 December 2024

20

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Physical Chemistry

Working Paper

The simulation of the femtosecond transient absorption pump-probe spectroscopy under the framework of on-the-fly symmetrical quasi-classical/Meyer-Miller dynamics

Zhaofa Li, Jiawei Peng, Yifei Zhu, Chao Xu, Maxim F. Gelin, Feng Long Gu, Zhenggang Lan

Version 1 posted 12 December 2024

95

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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

268

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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

215

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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

332

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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

1,576

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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

661

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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

283

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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

999

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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

228

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10 results in Theoretical spectroscopy in Keywords: Theoretical spectroscopy

Evaluation of Infrared Intensities using Diffusion Monte Carlo

The simulation of the femtosecond transient absorption pump-probe spectroscopy under the framework of on-the-fly symmetrical quasi-classical/Meyer-Miller dynamics

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

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

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

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

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

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

10 results in Keywords: Theoretical spectroscopy