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

Pubblicazioni

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

Autori: Deepak Ojha, Thomas D. Kühne
Pubblicato in: Scientific Reports, Numero 11/1, 2021, ISSN 2045-2322
Editore: Nature Publishing Group
DOI: 10.1038/s41598-021-81635-4

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

Autori: Jure Gujt, Peter Zimmer, Frederik Zysk, Vicky Süß, Claudia Felser, Matthias Bauer, Thomas D. Kühne
Pubblicato in: Structural Dynamics, Numero 7/3, 2020, Pagina/e 034101, ISSN 2329-7778
Editore: AIP Publishing
DOI: 10.1063/4.0000008

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

Autori: Robert Schade, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, Stephan Mohr, Jürg Hutter, Thomas D. Kühne, Christian Plessl
Pubblicato in: Parallel Computing, Numero 111, 2022, Pagina/e 102920, ISSN 0167-8191
Editore: Elsevier BV
DOI: 10.1016/j.parco.2022.102920

Accurate Sampling with Noisy Forces from Approximate Computing

Autori: Varadarajan Rengaraj, Michael Lass, Christian Plessl, Thomas D. Kühne
Pubblicato in: Computation, Numero 8/2, 2020, Pagina/e 39, ISSN 2079-3197
Editore: MDPI
DOI: 10.3390/computation8020039

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

Autori: Hossam Elgabarty, Thomas D. Kühne
Pubblicato in: Physical Chemistry Chemical Physics, Numero 22/19, 2020, Pagina/e 10397-10411, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c9cp06960g

Disordered crystals from first principles II: Transport coefficients

Autori: Thomas D. Kühne, Julian Heske, Emil Prodan
Pubblicato in: Annals of Physics, Numero 421, 2020, Pagina/e 168290, ISSN 0003-4916
Editore: Academic Press
DOI: 10.1016/j.aop.2020.168290

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

Autori: Sam Azadi, George H. Booth, Thomas D. Kühne
Pubblicato in: The Journal of Chemical Physics, Numero 153/20, 2020, Pagina/e 204107, ISSN 0021-9606
Editore: 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

Autori: Deepak Ojha; Thomas D. Kühne
Pubblicato in: Molecules, Vol 25, Iss 3939, p 3939 (2020), Numero 6, 2020, ISSN 1420-3049
Editore: 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.

Autori: 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
Pubblicato in: Journal of Chemical Physics, 152 (19), Numero 22, 2020, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.5283/epub.45956

Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo

Autori: Jan Kessler, Francesco Calcavecchia, Thomas D. Kühne
Pubblicato in: Advanced Theory and Simulations, Numero 2021, 2021, Pagina/e 2000269, ISSN 2513-0390
Editore: Wiley-VCH
DOI: 10.1002/adts.202000269

A combinatorial study of electrochemical anion intercalation into graphite

Autori: Manjusha Chugh, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini, Thomas D Kühne
Pubblicato in: Materials Research Express, Numero 8/8, 2021, Pagina/e 085502, ISSN 2053-1591
Editore: IOP Publishing
DOI: 10.1088/2053-1591/ac1965

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

Autori: S. Alireza Ghasemi, Thomas D. Kühne
Pubblicato in: Journal of Chemical Physics, Numero 154, 2021, Pagina/e 074107, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0037319

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

Autori: Sam Azadi, T. D. Kühne
Pubblicato in: Physical Review B, Numero 97/20, 2018, Pagina/e 205428, ISSN 2469-9950
Editore: American Physical Society
DOI: 10.1103/PhysRevB.97.205428

Disordered crystals from first principles I: Quantifying the configuration space

Autori: Thomas D. Kühne, Emil Prodan
Pubblicato in: Annals of Physics, Numero 391, 2018, Pagina/e 120-149, ISSN 0003-4916
Editore: Academic Press
DOI: 10.1016/j.aop.2018.01.016

Nuclear quantum effects on the vibrational dynamics of liquid water

Autori: Deepak Ojha, Andrés Henao, Thomas D. Kühne
Pubblicato in: The Journal of Chemical Physics, Numero 148/10, 2018, Pagina/e 102328, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5005500

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

Autori: Francesco Calcavecchia, Thomas D. Kühne
Pubblicato in: Zeitschrift für Naturforschung A, Numero 0/0, 2018, ISSN 0932-0784
Editore: Verlag der Zeitschrift fur Naturforschung
DOI: 10.1515/zna-2018-0180

Unconventional phase III of high-pressure solid hydrogen

Autori: Sam Azadi, Thomas D. Kühne
Pubblicato in: Physical Review B, Numero 100/15, 2019, ISSN 2469-9950
Editore: 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

Autori: Dorothee Richters, Michael Lass, Andrea Walther, Christian Plessl, Thomas D. Kuhne
Pubblicato in: Communications in Computational Physics, Numero 25/2, 2019, ISSN 1815-2406
Editore: 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

Autori: Hossam Elgabarty, Naveen Kumar Kaliannan, Thomas D. Kühne
Pubblicato in: Scientific Reports, Numero 9/1, 2019, ISSN 2045-2322
Editore: Nature Publishing Group
DOI: 10.1038/s41598-019-46449-5

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

Autori: 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
Pubblicato in: Computer Physics Communications, Numero 236, 2019, Pagina/e 214-223, ISSN 0010-4655
Editore: 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

Autori: Timothy Clark, Julian Heske, Thomas D. Kühne
Pubblicato in: ChemPhysChem, Numero 20/19, 2019, Pagina/e 2461-2465, ISSN 1439-4235
Editore: 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

Autori: Naveen Kumar Kaliannan, Andres Henao Aristizabal, Hendrik Wiebeler, Frederik Zysk, Tatsuhiko Ohto, Yuki Nagata, Thomas D. Kühne
Pubblicato in: Molecular Physics, 2019, Pagina/e 1-10, ISSN 0026-8976
Editore: Taylor & Francis
DOI: 10.1080/00268976.2019.1620358

On the Hydrogen Bond Strength and Vibrational Spectroscopy of Liquid Water

Autori: Deepak Ojha, Kristof Karhan, Thomas D. Kühne
Pubblicato in: Scientific Reports, Numero 8/1, 2018, ISSN 2045-2322
Editore: 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

Autori: Ralf Walczak, Aleksandr Savateev, Julian Heske, Nadezda V. Tarakina, Sudhir Sahoo, Jan D. Epping, Thomas D. Kühne, Bogdan Kurpil, Markus Antonietti, Martin Oschatz
Pubblicato in: Sustainable Energy & Fuels, Numero 3/10, 2019, Pagina/e 2819-2827, ISSN 2398-4902
Editore: Royal Society of Chemistry
DOI: 10.1039/c9se00486f

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

Autori: Deepak Ojha, Naveen Kumar Kaliannan, Thomas D. Kühne
Pubblicato in: Communications Chemistry, Numero 2/1, 2019, ISSN 2399-3669
Editore: Nature Publishing Group
DOI: 10.1038/s42004-019-0220-6

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

Autori: Elgabarty, Hossam; Kampfrath, Tobias; Bonthuis, Douwe Jan; Balos, Vasileios; Kaliannan, Naveen Kumar; Loche, Philip; Netz, Roland R.; Wolf, Martin; Kühne, Thomas D.; Sajadi, Mohsen
Pubblicato in: Science Advances, 2020, ISSN 2375-2548
Editore: 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**

Autori: Andrei Gurinov, Benedikt Sieland, Andrey Kuzhelev, Hossam Elgabarty, Thomas D. Kühne, Thomas Prisner, Jan Paradies, Marc Baldus, Konstantin L. Ivanov, Svetlana Pylaeva
Pubblicato in: Angewandte Chemie International Edition, Numero 60/28, 2021, Pagina/e 15371-15375, ISSN 1433-7851
Editore: 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

Autori: Sudhir K. Sahoo, Julian Heske, Markus Antonietti, Qing Qin, Martin Oschatz, Thomas D. Kühne
Pubblicato in: ACS Applied Energy Materials, Numero 3/10, 2020, Pagina/e 10061-10069, ISSN 2574-0962
Editore: ACS Publications
DOI: 10.1021/acsaem.0c01740

On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials

Autori: Sudhir K. Sahoo, Julian Heske, Sam Azadi, Zhenzhe Zhang, Nadezda V. Tarakina, Martin Oschatz, Rustam Z. Khaliullin, Markus Antonietti, Thomas D. Kühne
Pubblicato in: Scientific Reports, Numero 10/1, 2020, ISSN 2045-2322
Editore: 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

Autori: Sudhir K. Sahoo, Ivo F. Teixeira, Aakash Naik, Julian Heske, Daniel Cruz, Markus Antonietti, Aleksandr Savateev, Thomas D. Kühne
Pubblicato in: The Journal of Physical Chemistry C, Numero 125/25, 2021, Pagina/e 13749-13758, ISSN 1932-7447
Editore: American Chemical Society
DOI: 10.1021/acs.jpcc.1c03947

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

Autori: M. Alaraby Salem; Thomas D. Kühne
Pubblicato in: Molecular Physics, 2020, ISSN 0026-8976
Editore: Taylor & Francis
DOI: 10.6084/m9.figshare.12854529.v1

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

Autori: Svetlana Pylaeva, Patrick Marx, Gurjot Singh, Thomas D. Kühne, Michael Roemelt, Hossam Elgabarty
Pubblicato in: The Journal of Physical Chemistry A, Numero 125/3, 2021, Pagina/e 867-874, ISSN 1089-5639
Editore: 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

Autori: Pouya Partovi-Azar, Thomas D. Kühne
Pubblicato in: Micromachines, Numero 12, 2021, Pagina/e 1212, ISSN 2072-666X
Editore: 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

Autori: Michael Lass, Stephan Mohr, Hendrik Wiebeler, Thomas D. Kühne, Christian Plessl
Pubblicato in: Proceedings of the Platform for Advanced Scientific Computing Conference on - PASC '18, 2018, Pagina/e 1-11, ISBN 9781-450358910
Editore: ACM Press
DOI: 10.1145/3218176.3218231

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