Detalhe da pesquisa
1.
Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach.
J Comput Chem
; 41(24): 2151-2157, 2020 09 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-32640497
2.
Training atomic neural networks using fragment-based data generated in virtual reality.
J Chem Phys
; 153(15): 154105, 2020 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-33092381
3.
Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution.
J Chem Inf Model
; 59(5): 2063-2078, 2019 05 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30794388
4.
Exploring ultraviolet photoinduced charge-transfer dynamics in a model dinucleotide of guanine and thymine.
Phys Chem Chem Phys
; 21(26): 14407-14417, 2019 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-30869082
5.
Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality.
J Phys Chem A
; 123(20): 4486-4499, 2019 May 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-30892040
6.
Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework.
J Chem Phys
; 150(22): 220901, 2019 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31202243
7.
Correcting density-driven errors in projection-based embedding.
J Chem Phys
; 146(8): 084113, 2017 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28249446
8.
Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set.
J Chem Phys
; 143(2): 024105, 2015 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26178088
9.
Multiscale analysis of enantioselectivity in enzyme-catalysed 'lethal synthesis' using projector-based embedding.
R Soc Open Sci
; 5(2): 171390, 2018 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-29515856
10.
Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies.
J Phys Chem Lett
; 8(22): 5559-5565, 2017 Nov 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-29076727
11.
A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase.
J Chem Theory Comput
; 12(6): 2689-97, 2016 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-27159381
12.
Electronic and Magnetic Properties of Kremer's tris-Hydroxo Bridged Chromium Dimer: A Challenge for DFT.
J Chem Theory Comput
; 8(12): 4915-21, 2012 Dec 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-26593185