Detalhe da pesquisa
1.
Interoperable workflows by exchanging grid-based data between quantum-chemical program packages.
J Chem Phys
; 160(16)2024 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38686818
2.
A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions.
J Comput Chem
; 44(18): 1634-1644, 2023 07 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-37171574
3.
Efficient automatic construction of atom-economical QM regions with point-charge variation analysis.
Phys Chem Chem Phys
; 25(20): 14484-14495, 2023 May 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-37190855
4.
Protein network centralities as descriptor for QM region construction in QM/MM simulations of enzymes.
Phys Chem Chem Phys
; 25(30): 20183-20188, 2023 Aug 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-37489261
5.
Coupled-Cluster Density-Based Many-Body Expansion.
J Phys Chem A
; 127(43): 9139-9148, 2023 Nov 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-37871170
6.
A new ultrafast energy funneling material harvests three times more diffusive solar energy for GaInP photovoltaics.
Proc Natl Acad Sci U S A
; 117(52): 32929-32938, 2020 Dec 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-33318220
7.
Biased Borate Esterification during Nucleoside Phosphorylase-Catalyzed Reactions: Apparent Equilibrium Shifts and Kinetic Implications.
Angew Chem Int Ed Engl
; 62(20): e202218492, 2023 05 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-36655928
8.
Accurate quantum-chemical fragmentation calculations for ion-water clusters with the density-based many-body expansion.
Phys Chem Chem Phys
; 25(1): 736-748, 2022 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-36507782
9.
Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI.
J Chem Phys
; 157(24): 244107, 2022 Dec 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36586972
10.
Electrocatalytic Activation of Donor-Acceptor Cyclopropanes and Cyclobutanes: An Alternative C(sp3 )-C(sp3 ) Cleavage Mode.
Angew Chem Int Ed Engl
; 60(29): 15928-15934, 2021 Jul 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-33890714
11.
Spin-state dependence of exchange-correlation holes.
Faraday Discuss
; 224(0): 56-78, 2020 Dec 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-32914802
12.
Electronic Structure of the Hieber Anion [Fe(CO)3(NO)]- Revisited by X-ray Emission and Absorption Spectroscopy.
Inorg Chem
; 59(6): 3551-3561, 2020 Mar 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-32125149
13.
The DIRAC code for relativistic molecular calculations.
J Chem Phys
; 152(20): 204104, 2020 May 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-32486677
14.
QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry.
J Chem Inf Model
; 59(7): 3191-3197, 2019 07 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-31260292
15.
Description of intermolecular charge transfer with subsystem density-functional theory.
J Chem Phys
; 151(13): 131103, 2019 Oct 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31594348
16.
On the choice of coordinates in anharmonic theoretical vibrational spectroscopy: Harmonic vs. anharmonic coupling in vibrational configuration interaction.
J Chem Phys
; 150(5): 054107, 2019 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-30736699
17.
Revisiting the Dependence of Cu K-Edge X-ray Absorption Spectra on Oxidation State and Coordination Environment.
Inorg Chem
; 57(17): 10591-10607, 2018 Sep 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-30113840
18.
Simulation of FRET dyes allows quantitative comparison against experimental data.
J Chem Phys
; 148(12): 123321, 2018 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29604831
19.
Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.
J Comput Chem
; 38(4): 238-249, 2017 02 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-27910112
20.
No need for external orthogonality in subsystem density-functional theory.
Phys Chem Chem Phys
; 18(31): 21001-9, 2016 Aug 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-26878703