Optimized coordinates in vibrational coupled cluster calculations B Thomsen, K Yagi, O Christiansen The Journal of Chemical Physics 140 (15), 154102, 2014 | 63 | 2014 |

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^{+}(H_{2}O)_{4}, in Eigen and Zundel Forms Studied by Vibrational Quasi-Degenerate Perturbation TheoryK Yagi, B Thomsen The Journal of Physical Chemistry A 121 (12), 2386-2398, 2017 | 35 | 2017 |

Tensor Decomposition and Vibrational Coupled Cluster Theory IH Godtliebsen, B Thomsen, O Christiansen The Journal of Physical Chemistry A 117 (32), 7267-7279, 2013 | 31 | 2013 |

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 | 30 | 2014 |

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 | 26 | 2018 |

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 | 26 | 2012 |

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 | 17 | 2020 |

Nuclear quantum effects on autoionization of water isotopologs studied by *ab initio* path integral molecular dynamicsB Thomsen, M Shiga The Journal of Chemical Physics 154 (8), 084117, 2021 | 15 | 2021 |

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 | 13 | 2022 |

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 | 13 | 2017 |

*Ab initio* study of nuclear quantum effects on sub- and supercritical waterB Thomsen, M Shiga The Journal of Chemical Physics 155 (19), 194107, 2021 | 6 | 2021 |

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 | 4 | 2019 |

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 | 3 | 2022 |

Inelastic neutron scattering of hydrogen in palladium studied by semiclassical dynamics M Shiga, B Thomsen, H Kimizuka Physical Review B 109 (5), 054303, 2024 | 1 | 2024 |

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 |