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

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Publications

Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy

Author(s): Deepak Ojha, Thomas D. Kühne
Published in: Scientific Reports, 11/1, 2021, ISSN 2045-2322
Publisher: Nature Publishing Group
DOI: 10.1038/s41598-021-81635-4

Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction

Author(s): Jure Gujt, Peter Zimmer, Frederik Zysk, Vicky Süß, Claudia Felser, Matthias Bauer, Thomas D. Kühne
Published in: Structural Dynamics, 7/3, 2020, Page(s) 034101, ISSN 2329-7778
Publisher: AIP Publishing
DOI: 10.1063/4.0000008

Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms

Author(s): Robert Schade, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, Stephan Mohr, Jürg Hutter, Thomas D. Kühne, Christian Plessl
Published in: Parallel Computing, 111, 2022, Page(s) 102920, ISSN 0167-8191
Publisher: Elsevier BV
DOI: 10.1016/j.parco.2022.102920

Accurate Sampling with Noisy Forces from Approximate Computing

Author(s): Varadarajan Rengaraj, Michael Lass, Christian Plessl, Thomas D. Kühne
Published in: Computation, 8/2, 2020, Page(s) 39, ISSN 2079-3197
Publisher: MDPI
DOI: 10.3390/computation8020039

Tumbling with a limp: local asymmetry in water's hydrogen bond network and its consequences

Author(s): Hossam Elgabarty, Thomas D. Kühne
Published in: Physical Chemistry Chemical Physics, 22/19, 2020, Page(s) 10397-10411, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/c9cp06960g

Disordered crystals from first principles II: Transport coefficients

Author(s): Thomas D. Kühne, Julian Heske, Emil Prodan
Published in: Annals of Physics, 421, 2020, Page(s) 168290, ISSN 0003-4916
Publisher: Academic Press
DOI: 10.1016/j.aop.2020.168290

Equation of state of atomic solid hydrogen by stochastic many-body wave function methods

Author(s): Sam Azadi, George H. Booth, Thomas D. Kühne
Published in: The Journal of Chemical Physics, 153/20, 2020, Page(s) 204107, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0026499

“On-the-fly” calculation of the Vibrational Sum-frequency Generation Spectrum at the Air-water Interface

Author(s): Deepak Ojha; Thomas D. Kühne
Published in: Molecules, Vol 25, Iss 3939, p 3939 (2020), 6, 2020, ISSN 1420-3049
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.20944/preprints202007.0332.v1

CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations.

Author(s): Thomas D. Kühne; Marcella Iannuzzi; Mauro Del Ben; Vladimir V. Rybkin; Patrick Seewald; Frederick Stein; Teodoro Laino; Rustam Z. Khaliullin; Ole Schütt; Florian Schiffmann; Dorothea Golze; Jan Wilhelm; Sergey Chulkov; Mohammad Hossein Bani-Hashemian; Valéry Weber; Urban Borštnik; Mathieu Taillefumier; Alice Shoshana Jakobovits; Alfio Lazzaro; Hans Pabst; Tiziano Müller; Robert Schade; Manuel
Published in: Journal of Chemical Physics, 152 (19), 22, 2020, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.5283/epub.45956

Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo

Author(s): Jan Kessler, Francesco Calcavecchia, Thomas D. Kühne
Published in: Advanced Theory and Simulations, 2021, 2021, Page(s) 2000269, ISSN 2513-0390
Publisher: Wiley-VCH
DOI: 10.1002/adts.202000269

A combinatorial study of electrochemical anion intercalation into graphite

Author(s): Manjusha Chugh, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini, Thomas D Kühne
Published in: Materials Research Express, 8/8, 2021, Page(s) 085502, ISSN 2053-1591
Publisher: IOP Publishing
DOI: 10.1088/2053-1591/ac1965

Artificial neural networks for the kinetic energy functional of non-interacting fermions

Author(s): S. Alireza Ghasemi, Thomas D. Kühne
Published in: Journal of Chemical Physics, 154, 2021, Page(s) 074107, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0037319

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, 97/20, 2018, Page(s) 205428, ISSN 2469-9950
Publisher: American Physical Society
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, 391, 2018, Page(s) 120-149, ISSN 0003-4916
Publisher: Academic Press
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, 148/10, 2018, Page(s) 102328, ISSN 0021-9606
Publisher: American Institute of Physics
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, 0/0, 2018, ISSN 0932-0784
Publisher: Verlag der Zeitschrift fur Naturforschung
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, 100/15, 2019, ISSN 2469-9950
Publisher: American Physical Society
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, 25/2, 2019, ISSN 1815-2406
Publisher: Global Science Press
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, 9/1, 2019, ISSN 2045-2322
Publisher: Nature Publishing Group
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, 236, 2019, Page(s) 214-223, ISSN 0010-4655
Publisher: Elsevier BV
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, 20/19, 2019, Page(s) 2461-2465, ISSN 1439-4235
Publisher: John Wiley & Sons Ltd.
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
Publisher: Taylor & Francis
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, 8/1, 2018, ISSN 2045-2322
Publisher: Nature Publishing Group
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, 3/10, 2019, Page(s) 2819-2827, ISSN 2398-4902
Publisher: Royal Society of Chemistry
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, 2/1, 2019, ISSN 2399-3669
Publisher: Nature Publishing Group
DOI: 10.1038/s42004-019-0220-6

Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation

Author(s): Elgabarty, Hossam; Kampfrath, Tobias; Bonthuis, Douwe Jan; Balos, Vasileios; Kaliannan, Naveen Kumar; Loche, Philip; Netz, Roland R.; Wolf, Martin; Kühne, Thomas D.; Sajadi, Mohsen
Published in: Science Advances, 2020, ISSN 2375-2548
Publisher: American Association for the Advancement of Science
DOI: 10.17169/refubium-29722

Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids**

Author(s): Andrei Gurinov, Benedikt Sieland, Andrey Kuzhelev, Hossam Elgabarty, Thomas D. Kühne, Thomas Prisner, Jan Paradies, Marc Baldus, Konstantin L. Ivanov, Svetlana Pylaeva
Published in: Angewandte Chemie International Edition, 60/28, 2021, Page(s) 15371-15375, ISSN 1433-7851
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202103215

Electrochemical N 2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon

Author(s): Sudhir K. Sahoo, Julian Heske, Markus Antonietti, Qing Qin, Martin Oschatz, Thomas D. Kühne
Published in: ACS Applied Energy Materials, 3/10, 2020, Page(s) 10061-10069, ISSN 2574-0962
Publisher: ACS Publications
DOI: 10.1021/acsaem.0c01740

On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials

Author(s): Sudhir K. Sahoo, Julian Heske, Sam Azadi, Zhenzhe Zhang, Nadezda V. Tarakina, Martin Oschatz, Rustam Z. Khaliullin, Markus Antonietti, Thomas D. Kühne
Published in: Scientific Reports, 10/1, 2020, ISSN 2045-2322
Publisher: Nature Publishing Group
DOI: 10.1038/s41598-020-62638-z

Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials

Author(s): Sudhir K. Sahoo, Ivo F. Teixeira, Aakash Naik, Julian Heske, Daniel Cruz, Markus Antonietti, Aleksandr Savateev, Thomas D. Kühne
Published in: The Journal of Physical Chemistry C, 125/25, 2021, Page(s) 13749-13758, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.1c03947

Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis

Author(s): M. Alaraby Salem; Thomas D. Kühne
Published in: Molecular Physics, 2020, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.6084/m9.figshare.12854529.v1

Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids

Author(s): Svetlana Pylaeva, Patrick Marx, Gurjot Singh, Thomas D. Kühne, Michael Roemelt, Hossam Elgabarty
Published in: The Journal of Physical Chemistry A, 125/3, 2021, Page(s) 867-874, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.0c11296

Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase

Author(s): Pouya Partovi-Azar, Thomas D. Kühne
Published in: Micromachines, 12, 2021, Page(s) 1212, ISSN 2072-666X
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/mi12101212

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, ISBN 9781-450358910
Publisher: ACM Press
DOI: 10.1145/3218176.3218231