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Bo Thomsen
Bo Thomsen
Special Topic Researcher
Verified email at jaea.go.jp - Homepage
Title
Cited by
Cited by
Year
Optimized coordinates in vibrational coupled cluster calculations
B Thomsen, K Yagi, O Christiansen
The Journal of Chemical Physics 140 (15), 154102, 2014
632014
MidasCpp: Molecular interactions, dynamics and simulations Chemistry program package in C++. 2019
O Christiansen, IH Godtliebsen, EM Gras, W Győrffy, MB Hansen, ...
36*
Infrared Spectra of Protonated Water Clusters, H+(H2O)4, in Eigen and Zundel Forms Studied by Vibrational Quasi-Degenerate Perturbation Theory
K Yagi, B Thomsen
The Journal of Physical Chemistry A 121 (12), 2386-2398, 2017
352017
Tensor Decomposition and Vibrational Coupled Cluster Theory
IH Godtliebsen, B Thomsen, O Christiansen
The Journal of Physical Chemistry A 117 (32), 7267-7279, 2013
312013
A simple state-average procedure determining optimal coordinates for anharmonic vibrational calculations
B Thomsen, K Yagi, O Christiansen
Chemical Physics Letters 610, 288-297, 2014
302014
Employing general fit-bases for construction of potential energy surfaces with an adaptive density-guided approach
EL Klinting, B Thomsen, IH Godtliebsen, O Christiansen
The Journal of Chemical Physics 148 (6), 064113, 2018
262018
Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm
B Thomsen, MB Hansen, P Seidler, O Christiansen
The Journal of chemical physics 136 (12), 124101, 2012
262012
Amide A band is a fingerprint for water dynamics in reverse osmosis polyamide membranes
D Surblys, T Yamada, B Thomsen, T Kawakami, I Shigemoto, J Okabe, ...
Journal of Membrane Science 596, 117705, 2020
172020
Nuclear quantum effects on autoionization of water isotopologs studied by ab initio path integral molecular dynamics
B Thomsen, M Shiga
The Journal of Chemical Physics 154 (8), 084117, 2021
152021
Artificial neural network-based path integral simulations of hydrogen isotope diffusion in palladium
H Kimizuka, B Thomsen, M Shiga
Journal of Physics: Energy 4 (3), 034004, 2022
132022
Weight-Averaged Anharmonic Vibrational Analysis of Hydration Structures of Polyamide 6
B Thomsen, T Kawakami, I Shigemoto, Y Sugita, K Yagi
The Journal of Physical Chemistry B 121 (24), 6050-6063, 2017
132017
Ab initio study of nuclear quantum effects on sub- and supercritical water
B Thomsen, M Shiga
The Journal of Chemical Physics 155 (19), 194107, 2021
62021
Weight Averaged Anharmonic Vibrational Calculations: Applications to Polypeptide, Lipid Bilayers, and Polymer Materials
K Yagi, H Otaki, PC Li, B Thomsen, Y Sugita
Molecular Spectroscopy: A Quantum Chemistry Approach 1, 147-170, 2019
42019
Structures of liquid and aqueous water isotopologues at ambient temperature from ab initio path integral simulations
B Thomsen, M Shiga
Physical Chemistry Chemical Physics 24 (18), 10851-10859, 2022
32022
Inelastic neutron scattering of hydrogen in palladium studied by semiclassical dynamics
M Shiga, B Thomsen, H Kimizuka
Physical Review B 109 (5), 054303, 2024
12024
Theoretical study of cellobiose conversion by supported metal catalysts
Y Nakata, T Sasaki, B Thomsen, M Shiga
Chemical Physics Letters 845, 141285, 2024
2024
Developments and Generalizations in Molecular Vibrational Structure Theory: PhD Thesis
B Thomsen
COMI-Center for Oxygen Microscopy, Aarhus University, 2014
2014
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