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Articles: 2'506'133
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27 April 2024
 
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Results 1 to 14 of 14 for query "Harald Oberhofer". (0.00 sec.)



1.
Machine-learning Based Screening of Lead-free Halide Double Perovskites for Photovoltaic Applications
Elisabetta Landini; Karsten Reuter; Harald Oberhofer;
26 Aug 2022
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2.
Finding the Right Bricks for Molecular Lego: A Data Mining Approach to Organic Semiconductor Design
Christian Kunkel; Christoph Schober; Johannes T. Margraf; Karsten Reuter; Harald Oberhofer;
18 Oct 2021
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3.
Piece-wise Multipole-expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes
Jakob Filser; Karsten Reuter; Harald Oberhofer;
26 Aug 2021
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4.
Atomic structures and orbital energies of 61,489 crystal-forming organic molecules
Annika Stuke; Christian Kunkel; Dorothea Golze; Milica Todorović; Johannes T. Margraf; Karsten Reuter; Patrick Rinke; Harald Oberhofer;
24 Jan 2020
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5.
Mobile Small Polarons Explain Conductivity in Lithium Titanium Oxide Battery Electrodes
Matthias Kick; Cristina Grosu; Markus Schuderer; Christoph Scheurer; Harald Oberhofer;
1 Jan 2020
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6.
Genarris: Random Generation of Molecular Crystal Structures and Fast Screening with a Harris Approximation
Xiayue Li; Farren S. Curtis; Timothy Rose; Christoph Schober; Alvaro Vazquez-Mayagoitia; Karsten Reuter; Harald Oberhofer; Noa Marom;
6 Mar 2018
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7.
Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)
Reinhard J. Maurer; Wei Liu; Igor Poltavsky; Thomas Stecher; Harald Oberhofer; Karsten Reuter; Alexandre Tkatchenko;
10 Mar 2016
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8.
Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values
Christoph Schober; Karsten Reuter; Harald Oberhofer;
1 Dec 2015
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9.
First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutile TiO$_2$(110) surface
Daniel Berger; Harald Oberhofer; Karsten Reuter;
1 Jun 2015
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10.
First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts
Harald Oberhofer; Karsten Reuter;
16 Jul 2013
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11.
Single molecule pulling with large time steps
Harald Oberhofer; Christoph Dellago; Stefan Boresch;
31 May 2007   /  Phys Rev E, 75 (6 Pt 1), 061106
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12.
Optimum bias for fast-switching free energy calculation
Harald Oberhofer; Christoph Dellago;
8 Oct 2007
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13.
Single molecule pulling with large time steps
Harald Oberhofer; Christoph Dellago; Stefan Boresch;
30 Jan 2007
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14.
Equilibrium free energies from fast-switching trajectories with large time steps
Wolfgang Lechner; Harald Oberhofer; Christoph Dellago; Phillip L. Geissler;
15 Jul 2005
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