Deciphering the Impact of Helium Tagging on Flexible Molecules: Probing Microsolvation Effects of Protonated Acetylene by Quantum Configurational Entropy

Four Generations of High-Dimensional Neural Network Potentials

(2021) Jörg Behler   CHEMICAL REVIEWS

Infrared spectroscopy of carbocations upon electron ionization of ethylene in helium nanodroplets

(2021) Swetha Erukala et al.   JOURNAL OF CHEMICAL PHYSICS

Converged quantum simulations of reactive solutes in superfluid helium: The Bochum perspective

(2020) Fabien Brieuc et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared Spectroscopy of Water and Zundel Cations in Helium Nanodroplets

(2020) Deepak Verma et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Deciphering High-Order Structural Correlations within Fluxional Molecules from Classical and Quantum Configurational Entropy

(2020) Rafał Topolnicki et al.   Journal of Chemical Theory and Computation

Probing Elusive Cations: Infrared Spectroscopy of Protonated Acetic Acid

(2019) Julia A. Davies et al.   Journal of Physical Chemistry Letters

Infrared spectroscopy of a small ion solvated by helium: OH stretching region of HeN−HOCO+

(2019) Julia A. Davies et al.   JOURNAL OF CHEMICAL PHYSICS

High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium

(2018) Christoph Schran et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared spectroscopy of cold trapped molecular ions using He-tagging

(2018) Dieter Gerlich   JOURNAL OF THE CHINESE CHEMICAL SOCIETY

Helium-Tagging of Protonated Methane in Messenger Spectroscopy: Does it Interfere with the Fluxionality of CH5+ ?

(2018) Felix Uhl et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Converged Colored Noise Path Integral Molecular Dynamics Study of the Zundel Cation Down to Ultralow Temperatures at Coupled Cluster Accuracy

(2018) Christoph Schran et al.   Journal of Chemical Theory and Computation

Constructing accurate interaction potentials to describe the microsolvation of protonated methane by helium atoms

(2017) Dennis Kuchenbecker et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Helium Tagging Infrared Photodissociation Spectroscopy of Reactive Ions

(2016) Jana Roithová et al.   ACCOUNTS OF CHEMICAL RESEARCH

Quantum Thermal Bath for Path Integral Molecular Dynamics Simulation

(2016) Fabien Brieuc et al.   Journal of Chemical Theory and Computation

Persistence of Dual Free Internal Rotation in NH4+(H2O)·Hen=0–3 Ion–Molecule Complexes: Expanding the Case for Quantum Delocalization in He Tagging

(2015) Patrick J. Kelleher et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Communication: He-tagged vibrational spectra of the SarGlyH+ and H+(H2O)2,3 ions: Quantifying tag effects in cryogenic ion vibrational predissociation (CIVP) spectroscopy

(2014) Christopher J. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Cryogenic Ion Chemistry and Spectroscopy

(2013) Arron B. Wolk et al.   ACCOUNTS OF CHEMICAL RESEARCH

Reactive path integral quantum simulations of molecules solvated in superfluid helium

(2013) Łukasz Walewski et al.   COMPUTER PHYSICS COMMUNICATIONS

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Nearest Neighbor Estimates of Entropy for Multivariate Circular Distributions

(2010) Neeraj Misra et al.   Entropy

Rotational Study of Carbon Monoxide Solvated with Helium Atoms

(2008) L. A. Surin et al.   PHYSICAL REVIEW LETTERS