Detalhe da pesquisa
1.
Correlation consistent auxiliary basis sets in density fitting Hartree-Fock: The atoms sodium through argon revisited.
J Comput Chem
; 44(11): 1119-1128, 2023 Apr 30.
Artigo
Inglês
| MEDLINE | ID: mdl-36636897
2.
BasisOpt: A Python package for quantum chemistry basis set optimization.
J Chem Phys
; 159(4)2023 Jul 28.
Artigo
Inglês
| MEDLINE | ID: mdl-37489650
3.
The quantum chemical solvation of indole: accounting for strong solute-solvent interactions using implicit/explicit models.
Phys Chem Chem Phys
; 24(5): 3357-3369, 2022 Feb 02.
Artigo
Inglês
| MEDLINE | ID: mdl-35060986
4.
Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements.
J Chem Phys
; 155(17): 174113, 2021 Nov 07.
Artigo
Inglês
| MEDLINE | ID: mdl-34742216
5.
Efficient enumeration of bosonic configurations with applications to the calculation of non-radiative rates.
J Chem Phys
; 154(8): 084102, 2021 Feb 28.
Artigo
Inglês
| MEDLINE | ID: mdl-33639737
6.
Computational Investigations of Dispersion Interactions between Small Molecules and Graphene-like Flakes.
J Phys Chem A
; 124(46): 9552-9561, 2020 Nov 19.
Artigo
Inglês
| MEDLINE | ID: mdl-33166136
7.
Psi4 1.4: Open-source software for high-throughput quantum chemistry.
J Chem Phys
; 152(18): 184108, 2020 May 14.
Artigo
Inglês
| MEDLINE | ID: mdl-32414239
8.
Interplay between hydrogen bonding and nâπ* interaction in an analgesic drug salicin.
Phys Chem Chem Phys
; 20(27): 18361-18373, 2018 Jul 11.
Artigo
Inglês
| MEDLINE | ID: mdl-29942975
9.
Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials.
J Chem Phys
; 147(7): 074108, 2017 Aug 21.
Artigo
Inglês
| MEDLINE | ID: mdl-28830178
10.
Halogen Bonding with Phosphine: Evidence for Mulliken Inner Complexes and the Importance of Relaxation Energy.
J Phys Chem A
; 120(42): 8461-8468, 2016 Oct 27.
Artigo
Inglês
| MEDLINE | ID: mdl-27700095
11.
Advancing structural biology through breakthroughs in AI.
Curr Opin Struct Biol
; 80: 102601, 2023 06.
Artigo
Inglês
| MEDLINE | ID: mdl-37182397
12.
A first principles examination of phosphorescence.
RSC Adv
; 12(39): 25440-25448, 2022 Sep 05.
Artigo
Inglês
| MEDLINE | ID: mdl-36199319
13.
Exciton Dynamics of a Diketo-Pyrrolopyrrole Core for All Low-Lying Electronic Excited States Using Density Functional Theory-Based Methods.
J Chem Theory Comput
; 18(3): 1838-1848, 2022 Mar 08.
Artigo
Inglês
| MEDLINE | ID: mdl-35196857
14.
CHARMM-DYES: Parameterization of Fluorescent Dyes for Use with the CHARMM Force Field.
J Chem Theory Comput
; 16(12): 7817-7824, 2020 Dec 08.
Artigo
Inglês
| MEDLINE | ID: mdl-33226216
15.
A Linear-Scaling Method for Noncovalent Interactions: An Efficient Combination of Absolutely Localized Molecular Orbitals and a Local Random Phase Approximation Approach.
J Chem Theory Comput
; 15(10): 5352-5369, 2019 Oct 08.
Artigo
Inglês
| MEDLINE | ID: mdl-31465215
16.
Approaching the Hartree-Fock Limit through the Complementary Auxiliary Basis Set Singles Correction and Auxiliary Basis Sets.
J Chem Theory Comput
; 13(4): 1691-1698, 2017 Apr 11.
Artigo
Inglês
| MEDLINE | ID: mdl-28245126
17.
Comparison of high-performance liquid chromatography of cyclotriphosphazene derivatives with one or two equivalent stereogenic centres.
J Chromatogr A
; 1132(1-2): 201-5, 2006 Nov 03.
Artigo
Inglês
| MEDLINE | ID: mdl-16965786
18.
The Pre-Anschluss Vienna School of Medicine - The medical scientists: Karl Landsteiner (1868-1943) and Otto Loewi (1873-1961).
J Med Biogr
; 24(3): 289-301, 2016 Aug.
Artigo
Inglês
| MEDLINE | ID: mdl-25052151
19.
The pre-Anschluss Vienna School of Medicine - the physicians: Sigmund Freud (1856-1939), Julius Wagner-Jauregg (1857-1940) and Karel Wenckebach (1864-1940).
J Med Biogr
; 24(2): 158-68, 2016 May.
Artigo
Inglês
| MEDLINE | ID: mdl-25052152
20.
The Pre-Anschluss Vienna School of Medicine--The surgeons: Ignaz Semmelweis (1818-1865), Theodor Billroth (1829-1894) and Robert Bárány (1876-1936).
J Med Biogr
; 24(1): 11-22, 2016 Feb.
Artigo
Inglês
| MEDLINE | ID: mdl-25052153