Общедоступные статьи - Christoph RiplingerПодробнее...
4 статьи недоступны нигде
Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework
WB Schneider, G Bistoni, M Sparta, M Saitow, C Riplinger, AA Auer, ...
Journal of Chemical Theory and Computation 12 (10), 4778-4792, 2016
Финансирование: German Research Foundation
Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD (T0/T)]
Y Guo, C Riplinger, DG Liakos, U Becker, M Saitow, F Neese
The Journal of Chemical Physics 152 (2), 024116, 2020
Финансирование: German Research Foundation
Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application
S Haldar, C Riplinger, B Demoulin, F Neese, R Izsak, AK Dutta
Journal of chemical theory and computation 15 (4), 2265-2277, 2019
Финансирование: Department of Science & Technology, India
Efficient EOM-CC-based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study
M Mukherjee, D Tripathi, M Brehm, C Riplinger, AK Dutta
Journal of Chemical Theory and Computation 17 (1), 105-116, 2020
Финансирование: German Research Foundation, Department of Science & Technology, India
22 статьи доступны в некоторых источниках
The ORCA quantum chemistry program package
F Neese, F Wennmohs, U Becker, C Riplinger
The Journal of Chemical Physics 152 (22), 224108, 2020
Финансирование: German Research Foundation
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
C Riplinger, P Pinski, U Becker, EF Valeev, F Neese
The Journal of Chemical Physics 144 (2), 024109, 2016
Финансирование: US National Science Foundation, German Research Foundation
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
M Saitow, U Becker, C Riplinger, EF Valeev, F Neese
The Journal of Chemical Physics 146 (16), 164105, 2017
Финансирование: US National Science Foundation, German Research Foundation
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate …
P Pinski, C Riplinger, EF Valeev, F Neese
The Journal of chemical physics 143 (3), 034108, 2015
Финансирование: German Research Foundation
Nudged elastic band method for molecular reactions using energy-weighted springs combined with eigenvector following
V Ásgeirsson, BO Birgisson, R Bjornsson, U Becker, F Neese, C Riplinger, ...
Journal of Chemical Theory and Computation 17 (8), 4929-4945, 2021
Финансирование: Icelandic Centre for Research
NAMD goes quantum: an integrative suite for hybrid simulations
MCR Melo, RC Bernardi, T Rudack, M Scheurer, C Riplinger, JC Phillips, ...
Nature methods 15 (5), 351-354, 2018
Финансирование: US National Science Foundation, US National Institutes of Health
SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals
F Pavošević, C Peng, P Pinski, C Riplinger, F Neese, EF Valeev
The Journal of Chemical Physics 146 (17), 174108, 2017
Финансирование: US National Science Foundation, US Department of Energy, German Research …
Interaction of Radical Pairs Through-Bond and Through-Space: Scope and Limitations of the Point− Dipole Approximation in Electron Paramagnetic Resonance Spectroscopy
C Riplinger, JPY Kao, GM Rosen, V Kathirvelu, GR Eaton, SS Eaton, ...
Journal of the American Chemical Society 131 (29), 10092-10106, 2009
Финансирование: US National Institutes of Health
SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals
F Pavošević, P Pinski, C Riplinger, F Neese, EF Valeev
The Journal of Chemical Physics 144 (14), 144109, 2016
Финансирование: US National Science Foundation, German Research Foundation
Electronic Structure Analysis of the Oxygen‐Activation Mechanism by FeII‐ and α‐Ketoglutarate (αKG)‐Dependent Dioxygenases
S Ye, C Riplinger, A Hansen, C Krebs, JM Bollinger Jr, F Neese
Chemistry–A European Journal 18 (21), 6555-6567, 2012
Финансирование: US National Institutes of Health, German Research Foundation
Treating sub-valence correlation effects in domain based pair natural orbital coupled cluster calculations: an out-of-the-box approach
G Bistoni, C Riplinger, Y Minenkov, L Cavallo, AA Auer, F Neese
Journal of Chemical Theory and Computation, 2017
Финансирование: German Research Foundation
Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation
Y Minenkov, G Bistoni, C Riplinger, AA Auer, F Neese, L Cavallo
Physical Chemistry Chemical Physics 19 (14), 9374-9391, 2017
Финансирование: German Research Foundation
ENDOR spectroscopy and DFT calculations: Evidence for the hydrogen-bond network within α2 in the PCET of E. coli ribonucleotide reductase
T Argirević, C Riplinger, JA Stubbe, F Neese, M Bennati
Journal of the American Chemical Society 134 (42), 17661-17670, 2012
Финансирование: US National Institutes of Health, German Research Foundation
Observation of Surface-Bound Negatively Charged Hydride and Hydroxide on GaP (110) in H2O Environments
CX Kronawitter, M Lessio, P Zhao, C Riplinger, A Boscoboinik, DE Starr, ...
The Journal of Physical Chemistry C 119 (31), 17762-17772, 2015
Финансирование: US Department of Energy
Direct detection and characterization of chloride in the active site of the low-pH form of sulfite oxidase using electron spin echo envelope modulation spectroscopy, isotopic …
EL Klein, AV Astashkin, D Ganyushin, C Riplinger, K Johnson-Winters, ...
Inorganic chemistry 48 (11), 4743-4752, 2009
Финансирование: US National Institutes of Health, German Research Foundation
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD (T)
O Caldararu, MA Olsson, C Riplinger, F Neese, U Ryde
Journal of computer-aided molecular design 31, 87-106, 2017
Финансирование: Knut and Alice Wallenberg Foundation, Swedish Research Council
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