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

Publicaciones

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

Autores: Deepak Ojha, Thomas D. Kühne
Publicado en: Scientific Reports, Edición 11/1, 2021, ISSN 2045-2322
Editor: Nature Publishing Group
DOI: 10.1038/s41598-021-81635-4

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

Autores: Jure Gujt, Peter Zimmer, Frederik Zysk, Vicky Süß, Claudia Felser, Matthias Bauer, Thomas D. Kühne
Publicado en: Structural Dynamics, Edición 7/3, 2020, Página(s) 034101, ISSN 2329-7778
Editor: AIP Publishing
DOI: 10.1063/4.0000008

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

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

Accurate Sampling with Noisy Forces from Approximate Computing

Autores: Varadarajan Rengaraj, Michael Lass, Christian Plessl, Thomas D. Kühne
Publicado en: Computation, Edición 8/2, 2020, Página(s) 39, ISSN 2079-3197
Editor: MDPI
DOI: 10.3390/computation8020039

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

Autores: Hossam Elgabarty, Thomas D. Kühne
Publicado en: Physical Chemistry Chemical Physics, Edición 22/19, 2020, Página(s) 10397-10411, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/c9cp06960g

Disordered crystals from first principles II: Transport coefficients

Autores: Thomas D. Kühne, Julian Heske, Emil Prodan
Publicado en: Annals of Physics, Edición 421, 2020, Página(s) 168290, ISSN 0003-4916
Editor: Academic Press
DOI: 10.1016/j.aop.2020.168290

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

Autores: Sam Azadi, George H. Booth, Thomas D. Kühne
Publicado en: The Journal of Chemical Physics, Edición 153/20, 2020, Página(s) 204107, ISSN 0021-9606
Editor: 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

Autores: Deepak Ojha; Thomas D. Kühne
Publicado en: Molecules, Vol 25, Iss 3939, p 3939 (2020), Edición 6, 2020, ISSN 1420-3049
Editor: 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.

Autores: 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
Publicado en: Journal of Chemical Physics, 152 (19), Edición 22, 2020, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.5283/epub.45956

Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo

Autores: Jan Kessler, Francesco Calcavecchia, Thomas D. Kühne
Publicado en: Advanced Theory and Simulations, Edición 2021, 2021, Página(s) 2000269, ISSN 2513-0390
Editor: Wiley-VCH
DOI: 10.1002/adts.202000269

A combinatorial study of electrochemical anion intercalation into graphite

Autores: Manjusha Chugh, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini, Thomas D Kühne
Publicado en: Materials Research Express, Edición 8/8, 2021, Página(s) 085502, ISSN 2053-1591
Editor: IOP Publishing
DOI: 10.1088/2053-1591/ac1965

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

Autores: S. Alireza Ghasemi, Thomas D. Kühne
Publicado en: Journal of Chemical Physics, Edición 154, 2021, Página(s) 074107, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0037319

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

Autores: Sam Azadi, T. D. Kühne
Publicado en: Physical Review B, Edición 97/20, 2018, Página(s) 205428, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/PhysRevB.97.205428

Disordered crystals from first principles I: Quantifying the configuration space

Autores: Thomas D. Kühne, Emil Prodan
Publicado en: Annals of Physics, Edición 391, 2018, Página(s) 120-149, ISSN 0003-4916
Editor: Academic Press
DOI: 10.1016/j.aop.2018.01.016

Nuclear quantum effects on the vibrational dynamics of liquid water

Autores: Deepak Ojha, Andrés Henao, Thomas D. Kühne
Publicado en: The Journal of Chemical Physics, Edición 148/10, 2018, Página(s) 102328, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5005500

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

Autores: Francesco Calcavecchia, Thomas D. Kühne
Publicado en: Zeitschrift für Naturforschung A, Edición 0/0, 2018, ISSN 0932-0784
Editor: Verlag der Zeitschrift fur Naturforschung
DOI: 10.1515/zna-2018-0180

Unconventional phase III of high-pressure solid hydrogen

Autores: Sam Azadi, Thomas D. Kühne
Publicado en: Physical Review B, Edición 100/15, 2019, ISSN 2469-9950
Editor: 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

Autores: Dorothee Richters, Michael Lass, Andrea Walther, Christian Plessl, Thomas D. Kuhne
Publicado en: Communications in Computational Physics, Edición 25/2, 2019, ISSN 1815-2406
Editor: 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

Autores: Hossam Elgabarty, Naveen Kumar Kaliannan, Thomas D. Kühne
Publicado en: Scientific Reports, Edición 9/1, 2019, ISSN 2045-2322
Editor: Nature Publishing Group
DOI: 10.1038/s41598-019-46449-5

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

Autores: 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
Publicado en: Computer Physics Communications, Edición 236, 2019, Página(s) 214-223, ISSN 0010-4655
Editor: 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

Autores: Timothy Clark, Julian Heske, Thomas D. Kühne
Publicado en: ChemPhysChem, Edición 20/19, 2019, Página(s) 2461-2465, ISSN 1439-4235
Editor: 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

Autores: Naveen Kumar Kaliannan, Andres Henao Aristizabal, Hendrik Wiebeler, Frederik Zysk, Tatsuhiko Ohto, Yuki Nagata, Thomas D. Kühne
Publicado en: Molecular Physics, 2019, Página(s) 1-10, ISSN 0026-8976
Editor: Taylor & Francis
DOI: 10.1080/00268976.2019.1620358

On the Hydrogen Bond Strength and Vibrational Spectroscopy of Liquid Water

Autores: Deepak Ojha, Kristof Karhan, Thomas D. Kühne
Publicado en: Scientific Reports, Edición 8/1, 2018, ISSN 2045-2322
Editor: 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

Autores: Ralf Walczak, Aleksandr Savateev, Julian Heske, Nadezda V. Tarakina, Sudhir Sahoo, Jan D. Epping, Thomas D. Kühne, Bogdan Kurpil, Markus Antonietti, Martin Oschatz
Publicado en: Sustainable Energy & Fuels, Edición 3/10, 2019, Página(s) 2819-2827, ISSN 2398-4902
Editor: Royal Society of Chemistry
DOI: 10.1039/c9se00486f

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

Autores: Deepak Ojha, Naveen Kumar Kaliannan, Thomas D. Kühne
Publicado en: Communications Chemistry, Edición 2/1, 2019, ISSN 2399-3669
Editor: Nature Publishing Group
DOI: 10.1038/s42004-019-0220-6

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

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

Autores: Andrei Gurinov, Benedikt Sieland, Andrey Kuzhelev, Hossam Elgabarty, Thomas D. Kühne, Thomas Prisner, Jan Paradies, Marc Baldus, Konstantin L. Ivanov, Svetlana Pylaeva
Publicado en: Angewandte Chemie International Edition, Edición 60/28, 2021, Página(s) 15371-15375, ISSN 1433-7851
Editor: 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

Autores: Sudhir K. Sahoo, Julian Heske, Markus Antonietti, Qing Qin, Martin Oschatz, Thomas D. Kühne
Publicado en: ACS Applied Energy Materials, Edición 3/10, 2020, Página(s) 10061-10069, ISSN 2574-0962
Editor: ACS Publications
DOI: 10.1021/acsaem.0c01740

On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials

Autores: Sudhir K. Sahoo, Julian Heske, Sam Azadi, Zhenzhe Zhang, Nadezda V. Tarakina, Martin Oschatz, Rustam Z. Khaliullin, Markus Antonietti, Thomas D. Kühne
Publicado en: Scientific Reports, Edición 10/1, 2020, ISSN 2045-2322
Editor: 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

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

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

Autores: M. Alaraby Salem; Thomas D. Kühne
Publicado en: Molecular Physics, 2020, ISSN 0026-8976
Editor: Taylor & Francis
DOI: 10.6084/m9.figshare.12854529.v1

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

Autores: Svetlana Pylaeva, Patrick Marx, Gurjot Singh, Thomas D. Kühne, Michael Roemelt, Hossam Elgabarty
Publicado en: The Journal of Physical Chemistry A, Edición 125/3, 2021, Página(s) 867-874, ISSN 1089-5639
Editor: 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

Autores: Pouya Partovi-Azar, Thomas D. Kühne
Publicado en: Micromachines, Edición 12, 2021, Página(s) 1212, ISSN 2072-666X
Editor: 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

Autores: Michael Lass, Stephan Mohr, Hendrik Wiebeler, Thomas D. Kühne, Christian Plessl
Publicado en: Proceedings of the Platform for Advanced Scientific Computing Conference on - PASC '18, 2018, Página(s) 1-11, ISBN 9781-450358910
Editor: ACM Press
DOI: 10.1145/3218176.3218231

Buscando datos de OpenAIRE...

Publicaciones

Compartir esta página

Descargar