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1.
MacroQC 1.0: An electronic structure theory software for large-scale applications.
J Chem Phys
; 156(4): 044801, 2022 Jan 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-35105088
2.
Accurate property prediction by second order perturbation theory: The REMP and OO-REMP hybrids.
J Chem Phys
; 157(10): 104111, 2022 Sep 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-36109214
3.
Efficient and regioselective synthesis of dihydroxy-substituted 2-aminocyclooctane-1-carboxylic acid and its bicyclic derivatives.
Beilstein J Org Chem
; 18: 77-85, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-35047084
4.
A computational study of the reaction mechanism of 2,2-azobis(isobutyronitrile)-initiated oxidative cleavage of geminal alkenes.
Org Biomol Chem
; 19(43): 9483-9490, 2021 11 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-34709277
5.
Efficient implementations of the symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method with the density-fitting approximation.
J Chem Phys
; 155(11): 114104, 2021 Sep 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-34551547
6.
State-of-the-art computations of dipole moments using analytic gradients of high-level density-fitted coupled-cluster methods with focal-point approximations.
J Comput Chem
; 41(8): 769-779, 2020 Mar 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-31837038
7.
Computational Study for the Reaction Mechanism of N-Hydroxyphthalimide-Catalyzed Oxidative Cleavage of Alkenes.
J Org Chem
; 85(15): 10136-10142, 2020 Aug 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-32672962
8.
Assessment of the Density-Fitted Second-Order Quasidegenerate Perturbation Theory for Transition Energies: Accurate Computations of Singlet-Triplet Gaps for Charge-Transfer Compounds.
J Phys Chem A
; 124(34): 6889-6898, 2020 Aug 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-32786988
9.
Energy and analytic gradients for the orbital-optimized coupled-cluster doubles method with the density-fitting approximation: An efficient implementation.
J Chem Phys
; 153(24): 244115, 2020 Dec 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-33380091
10.
Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory.
J Chem Phys
; 152(12): 124109, 2020 Mar 31.
Artículo
en Inglés
| MEDLINE | ID: mdl-32241148
11.
Psi4 1.4: Open-source software for high-throughput quantum chemistry.
J Chem Phys
; 152(18): 184108, 2020 May 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-32414239
12.
An anomalous addition of chlorosulfonyl isocyanate to a carbonyl group: the synthesis of ((3aS,7aR,E)-2-ethyl-3-oxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-ylidene)sulfamoyl chloride.
Beilstein J Org Chem
; 15: 931-936, 2019.
Artículo
en Inglés
| MEDLINE | ID: mdl-31164929
13.
Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation.
J Comput Chem
; 39(7): 351-360, 2018 Mar 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-29164639
14.
State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans' Theorem Integrated with the CCSD(T) Method.
J Phys Chem A
; 122(17): 4375-4380, 2018 May 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-29517234
15.
Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics.
J Chem Phys
; 148(12): 124307, 2018 Mar 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-29604818
16.
Transition Metal Cation-π Interactions: Complexes Formed by Fe2+, Co2+, Ni2+, Cu2+, and Zn2+ Binding with Benzene Molecules.
J Phys Chem A
; 121(34): 6500-6509, 2017 Aug 31.
Artículo
en Inglés
| MEDLINE | ID: mdl-28787577
17.
Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation.
J Chem Phys
; 147(4): 044104, 2017 Jul 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-28764345
18.
Assessment of the extended Koopmans' theorem for the chemical reactivity: Accurate computations of chemical potentials, chemical hardnesses, and electrophilicity indices.
J Comput Chem
; 37(3): 345-53, 2016 Jan 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-26458329
19.
Charge-Transfer Complex of p-Aminodiphenylamine with Maleic Anhydride: Spectroscopic, Electrochemical, and Physical Properties.
Chemphyschem
; 17(13): 2056-65, 2016 Jul 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-26990700
20.
A rare γ-pyranopyrazole skeleton: design, one-pot synthesis and computational study.
Org Biomol Chem
; 14(31): 7490-4, 2016 Aug 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-27405663