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Unravelling the Nature of Green Organic “On-Water” Catalysis via Novel Quantum Chemical Methods

Publications

Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings

Author(s): Sam Azadi, T. D. Kühne
Published in: Physical Review B, Issue 97/20, 2018, Page(s) 205428, ISSN 2469-9950
DOI: 10.1103/PhysRevB.97.205428

Disordered crystals from first principles I: Quantifying the configuration space

Author(s): Thomas D. Kühne, Emil Prodan
Published in: Annals of Physics, Issue 391, 2018, Page(s) 120-149, ISSN 0003-4916
DOI: 10.1016/j.aop.2018.01.016

Nuclear quantum effects on the vibrational dynamics of liquid water

Author(s): Deepak Ojha, Andrés Henao, Thomas D. Kühne
Published in: The Journal of Chemical Physics, Issue 148/10, 2018, Page(s) 102328, ISSN 0021-9606
DOI: 10.1063/1.5005500

Metal-Insulator Transition of Solid Hydrogen by the Antisymmetric Shadow Wave Function

Author(s): Francesco Calcavecchia, Thomas D. Kühne
Published in: Zeitschrift für Naturforschung A, Issue 0/0, 2018, ISSN 0932-0784
DOI: 10.1515/zna-2018-0180

Unconventional phase III of high-pressure solid hydrogen

Author(s): Sam Azadi, Thomas D. Kühne
Published in: Physical Review B, Issue 100/15, 2019, ISSN 2469-9950
DOI: 10.1103/physrevb.100.155103

A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices

Author(s): Dorothee Richters, Michael Lass, Andrea Walther, Christian Plessl, Thomas D. Kuhne
Published in: Communications in Computational Physics, Issue 25/2, 2019, ISSN 1815-2406
DOI: 10.4208/cicp.oa-2018-0053

Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse

Author(s): Hossam Elgabarty, Naveen Kumar Kaliannan, Thomas D. Kühne
Published in: Scientific Reports, Issue 9/1, 2019, ISSN 2045-2322
DOI: 10.1038/s41598-019-46449-5

i-PI 2.0: A universal force engine for advanced molecular simulations

Author(s): Venkat Kapil, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair Litman, Thomas Spura, Bingqing Cheng, Alice Cuzzocrea, Robert H. Meißner, David M. Wilkins, Benjamin A. Helfrecht, Przemysław Juda, Sébastien P. Bienvenue, Wei Fang, Jan Kessler, Igor Poltavsky, Steven Vandenbrande, Jelle Wieme, Clemence Corminboeuf, Thomas D. Kühne, David E. Manolopoulos, Thomas E. Markland, Jeremy O. Rich
Published in: Computer Physics Communications, Issue 236, 2019, Page(s) 214-223, ISSN 0010-4655
DOI: 10.1016/j.cpc.2018.09.020

Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H 2 O and D 2 O

Author(s): Timothy Clark, Julian Heske, Thomas D. Kühne
Published in: ChemPhysChem, Issue 20/19, 2019, Page(s) 2461-2465, ISSN 1439-4235
DOI: 10.1002/cphc.201900839

Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface

Author(s): Naveen Kumar Kaliannan, Andres Henao Aristizabal, Hendrik Wiebeler, Frederik Zysk, Tatsuhiko Ohto, Yuki Nagata, Thomas D. Kühne
Published in: Molecular Physics, 2019, Page(s) 1-10, ISSN 0026-8976
DOI: 10.1080/00268976.2019.1620358

On the Hydrogen Bond Strength and Vibrational Spectroscopy of Liquid Water

Author(s): Deepak Ojha, Kristof Karhan, Thomas D. Kühne
Published in: Scientific Reports, Issue 8/1, 2018, ISSN 2045-2322
DOI: 10.1038/s41598-018-35357-9

Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design

Author(s): Ralf Walczak, Aleksandr Savateev, Julian Heske, Nadezda V. Tarakina, Sudhir Sahoo, Jan D. Epping, Thomas D. Kühne, Bogdan Kurpil, Markus Antonietti, Martin Oschatz
Published in: Sustainable Energy & Fuels, Issue 3/10, 2019, Page(s) 2819-2827, ISSN 2398-4902
DOI: 10.1039/c9se00486f

Time-dependent vibrational sum-frequency generation spectroscopy of the air-water interface

Author(s): Deepak Ojha, Naveen Kumar Kaliannan, Thomas D. Kühne
Published in: Communications Chemistry, Issue 2/1, 2019, ISSN 2399-3669
DOI: 10.1038/s42004-019-0220-6

A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices

Author(s): Michael Lass, Stephan Mohr, Hendrik Wiebeler, Thomas D. Kühne, Christian Plessl
Published in: Proceedings of the Platform for Advanced Scientific Computing Conference on - PASC '18, 2018, Page(s) 1-11
DOI: 10.1145/3218176.3218231