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Journal of Chemical Theory and Computation|August 23, 2022
Infrared Spectra at Coupled Cluster Accuracy from Neural Network RepresentationsRichard Beckmann, Fabien Brieuc, Christoph Schran, et al.Biophysical Journal|March 3, 2004
Temperature-dependent conformational transitions and hydrogen-bond dynamics of the elastin-like octapeptide GVG(VPGVG): a molecular-dynamics studyRoger Rousseau, Eduard Schreiner, Axel Kohlmeyer, et al.The Journal of Chemical Physics|March 17, 2018
High-dimensional neural network potentials for solvation: The case of protonated water clusters in heliumChristoph Schran, Felix Uhl, Jörg Behler, et al.Journal of Chemical Theory and Computation|March 27, 2023
Structural Sampling and Solvation Models for the Simulation of Electronic Spectra: Pyrazine as a Case StudyShota Tsuru, Bikramjit Sharma, Dominik Marx, et al.Journal of Chemical Theory and Computation|May 17, 2025
Computing Bulk Phase IR Spectra from Finite Cluster Data via Equivariant Neural NetworksAman Jindal, Philipp Schienbein, Banshi Das, et al.Physical Review Letters|October 4, 2005
Electronic origin of disorder and diffusion at a molecule-metal interface: self-assembled monolayers of CH3S on Cu111Martin Konôpka, Roger Rousseau, Ivan Stich, et al.The Journal of Chemical Physics|October 3, 2015
Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlatedSergei D Ivanov, Ian M Grant, Dominik MarxChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|December 13, 2017
Force-Induced Catastrophes on Energy Landscapes: Mechanochemical Manipulation of Downhill and Uphill Bifurcations Explains the Ring-Opening Selectivity of CyclopropanesMiriam Wollenhaupt, Christoph Schran, Martin Krupička, et al.Physical Chemistry Chemical Physics : PCCP|October 29, 2020
Mechanochemical disulfide reduction reveals imprints of noncovalent sulfuroxygen chalcogen bonds in protein-inspired mimics in aqueous solutionPrzemyslaw Dopieralski, Martin E Zoloff Michoff, Dominik MarxPhysical Chemistry Chemical Physics : PCCP|February 10, 2015
Editorial of the PCCP themed issue on "Solvation Science"Karina Morgenstern, Dominik Marx, Martina Havenith, et al.Pageof 23