Cikkek nyilvánosan hozzáférhető megbízással - Thomas JagauTovábbi információ
Sehol sem hozzáférhető: 9
Analytic gradients for Mukherjee’s multireference coupled-cluster method using two-configurational self-consistent-field orbitals
TC Jagau, E Prochnow, FA Evangelista, J Gauss
The Journal of chemical physics 132 (14), 2010
Megbízások: German Research Foundation
Linear-response theory for Mukherjee's multireference coupled-cluster method: Excitation energies
TC Jagau, J Gauss
The Journal of Chemical Physics 137 (4), 2012
Megbízások: German Research Foundation
Locating Exceptional Points on Multidimensional Complex-Valued Potential Energy Surfaces
Z Benda, TC Jagau
The journal of physical chemistry letters 9 (24), 6978-6984, 2018
Megbízások: German Research Foundation
Understanding processes following resonant electron attachment: Minimum-energy crossing points between anionic and neutral potential energy surfaces
Z Benda, TC Jagau
Journal of chemical theory and computation 14 (8), 4216-4223, 2018
Megbízások: German Research Foundation
Ground and excited state geometries via Mukherjee’s multireference coupled-cluster method
TC Jagau, J Gauss
Chemical Physics 401, 73-87, 2012
Megbízások: German Research Foundation
Linear-response theory for Mukherjee's multireference coupled-cluster method: Static and dynamic polarizabilities
TC Jagau, J Gauss
The Journal of Chemical Physics 137 (4), 2012
Megbízások: German Research Foundation
Structure Optimization of Temporary Anions
Z Benda, K Rickmeyer, TC Jagau
Journal of chemical theory and computation 14 (7), 3468-3478, 2018
Megbízások: German Research Foundation
Resolution-of-the-identity approximation for complex-scaled basis functions
M Hernández Vera, TC Jagau
The Journal of chemical physics 151 (11), 2019
Megbízások: German Research Foundation
A Schwarz inequality for complex basis function methods in non-Hermitian quantum chemistry
TH Thompson, C Ochsenfeld, TC Jagau
The Journal of Chemical Physics 151 (18), 2019
Megbízások: German Research Foundation
Valahol hozzáférhető: 39
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
Megbízások: US Department of Energy, US National Institutes of Health
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
Megbízások: US National Science Foundation, US Department of Energy, US Department of …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
DA Matthews, L Cheng, ME Harding, F Lipparini, S Stopkowicz, TC Jagau, ...
The Journal of Chemical Physics 152 (21), 2020
Megbízások: US National Science Foundation, US Department of Energy, German Research …
Extending quantum chemistry of bound states to electronic resonances
TC Jagau, KB Bravaya, AI Krylov
Annual review of physical chemistry 68 (1), 525-553, 2017
Megbízások: US Department of Defense
Electrochemical Synthesis of Biaryls via Oxidative Intramolecular Coupling of Tetra (hetero) arylborates
A Music, AN Baumann, P Spieß, A Plantefol, TC Jagau, D Didier
Journal of the American Chemical Society 142 (9), 4341-4348, 2020
Megbízások: German Research Foundation
Theory of electronic resonances: fundamental aspects and recent advances
TC Jagau
Chemical Communications 58 (34), 5205-5224, 2022
Megbízások: German Research Foundation, European Commission
Coupled-cluster treatment of molecular strong-field ionization
TC Jagau
The Journal of chemical physics 148 (20), 2018
Megbízások: German Research Foundation
In search of molecular ions for optical cycling: a difficult road
MV Ivanov, TC Jagau, GZ Zhu, ER Hudson, AI Krylov
Physical Chemistry Chemical Physics 22 (30), 17075-17090, 2020
Megbízások: US Department of Energy, German Research Foundation
Electro‐Olefination—A Catalyst Free Stereoconvergent Strategy for the Functionalization of Alkenes
AN Baumann, A Music, J Dechent, N Müller, TC Jagau, D Didier
Chemistry–A European Journal 26 (38), 8382-8387, 2020
Megbízások: German Research Foundation
Embedded equation-of-motion coupled-cluster theory for electronic excitation, ionisation, electron attachment, and electronic resonances
V Parravicini, TC Jagau
Molecular Physics 119 (21-22), e1943029, 2021
Megbízások: Research Foundation (Flanders), European Commission
Photocatalyzed Transition‐Metal‐Free Oxidative Cross‐Coupling Reactions of Tetraorganoborates
A Music, AN Baumann, F Boser, N Müller, F Matz, TC Jagau, D Didier
Chemistry–A European Journal 27 (13), 4322-4326, 2021
Megbízások: German Research Foundation, European Commission
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