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1.
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
2.
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
3.
Assessment of the orbital-optimized coupled-electron pair theory for thermochemistry and kinetics: improving on CCSD and CEPA(1).
J Comput Chem
; 35(14): 1073-81, 2014 May 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-24668486
4.
Aza-Nazarov Cyclization Reactions via Anion Exchange Catalysis.
Org Lett
; 21(2): 554-558, 2019 01 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-30985150
5.
Assessment of Orbital-Optimized MP2.5 for Thermochemistry and Kinetics: Dramatic Failures of Standard Perturbation Theory Approaches for Aromatic Bond Dissociation Energies and Barrier Heights of Radical Reactions.
J Chem Theory Comput
; 11(4): 1564-73, 2015 Apr 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-26574366
6.
Accurate Open-Shell Noncovalent Interaction Energies from the Orbital-Optimized Møller-Plesset Perturbation Theory: Achieving CCSD Quality at the MP2 Level by Orbital Optimization.
J Chem Theory Comput
; 9(11): 4679-83, 2013 Nov 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-26583387
7.
Assessment of Orbital-Optimized Third-Order Møller-Plesset Perturbation Theory and Its Spin-Component and Spin-Opposite Scaled Variants for Thermochemistry and Kinetics.
J Chem Theory Comput
; 9(3): 1452-60, 2013 Mar 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-26587607
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