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Jan Hermann
Jan Hermann
Microsoft Research AI for Science
Verified email at microsoft.com - Homepage
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Cited by
Cited by
Year
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
B Hourahine, B Aradi, V Blum, F Bonafe, A Buccheri, C Camacho, ...
The Journal of Chemical Physics 152, 124101, 2020
7832020
Recent developments in the PʏSCF program package
Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ...
The Journal of Chemical Physics 153, 024109, 2020
6192020
First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications
J Hermann, RA DiStasio Jr, A Tkatchenko
Chemical Reviews 117, 4714–4758, 2017
5222017
Deep-neural-network solution of the electronic Schrödinger equation
J Hermann, Z Schätzle, F Noé
Nature Chemistry 12, 891–897, 2020
4972020
Roadmap on machine learning in electronic structure
HJ Kulik, T Hammerschmidt, J Schmidt, S Botti, MAL Marques, M Boley, ...
Electronic Structure 4 (2), 023004, 2022
1052022
Nanoscale π–π stacked molecules are bound by collective charge fluctuations
J Hermann, D Alfe, A Tkatchenko
Nature Communications 8, 14052, 2017
962017
Density functional model for van der Waals interactions: Unifying many-body atomic approaches with nonlocal functionals
J Hermann, A Tkatchenko
Physical Review Letters 124 (14), 146401, 2020
772020
Ab initio quantum chemistry with neural-network wavefunctions
J Hermann, J Spencer, K Choo, A Mezzacapo, WMC Foulkes, D Pfau, ...
Nature Reviews Chemistry 7, 692–709, 2023
402023
Electronic exchange and correlation in van der Waals systems: Balancing semilocal and nonlocal energy contributions
J Hermann, A Tkatchenko
Journal of Chemical Theory and Computation 14, 1361-1369, 2018
362018
Theoretical investigation of the Friedländer reaction catalysed by CuBTC: Concerted effect of the adjacent Cu²⁺ sites
M Položij, E Pérez-Mayoral, J Čejka, J Hermann, P Nachtigall
Catalysis Today 204, 101–107, 2013
352013
Unifying microscopic and continuum treatments of van der Waals and Casimir interactions
PS Venkataram, J Hermann, A Tkatchenko, AW Rodriguez
Physical Review Letters 118, 266802, 2017
312017
Electronic excited states in deep variational Monte Carlo
MT Entwistle, Z Schätzle, PA Erdman, J Hermann, F Noé
Nature Communications 14 (1), 274, 2023
302023
Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials
M Stöhr, M Sadhukhan, YS Al-Hamdani, J Hermann, A Tkatchenko
Nature Communications 12, 2021
282021
Quantum chemistry common driver and databases (QCDB) and quantum chemistry engine (QCEngine): Automation and interoperability among computational chemistry programs
DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ...
The Journal of chemical physics 155 (20), 2021
262021
Theoretical investigation of layered zeolite frameworks: Surface properties of 2D zeolites
J Hermann, M Trachta, P Nachtigall, O Bludský
Catalysis Today 227, 2–8, 2014
252014
Convergence to the fixed-node limit in deep variational Monte Carlo
Z Schätzle, J Hermann, F Noé
The Journal of Chemical Physics 154 (12), 124108, 2021
232021
A novel correction scheme for DFT: A combined vdW-DF/CCSD(T) approach
J Hermann, O Bludský
The Journal of Chemical Physics 139, 034115, 2013
192013
Phonon-polariton mediated thermal radiation and heat transfer among molecules and macroscopic bodies: nonlocal electromagnetic response at mesoscopic scales
PS Venkataram, J Hermann, A Tkatchenko, AW Rodriguez
Physical Review Letters 121, 045901, 2018
172018
Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide
W Ouyang, R Sofer, X Gao, J Hermann, A Tkatchenko, L Kronik, M Urbakh, ...
Journal of Chemical Theory and Computation 17 (11), 7237-7245, 2021
142021
Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag₃Co(CN)₆ framework
X Liu, J Hermann, A Tkatchenko
The Journal of Chemical Physics 145 (24), 241101, 2016
142016
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