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1.
[3 + 2] Cycloadditions and Retrocycloadditions of Niobium Imido Complexes: An Experimental and Computational Mechanistic Study.
Inorg Chem
; 61(17): 6574-6583, 2022 May 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-35436407
2.
Characterization of a Molecule Partially Confined at the Pore Mouth of a Zeotype.
Angew Chem Int Ed Engl
; 60(18): 10239-10246, 2021 04 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-33522703
3.
Electronic Structures of Rhenium(II) ß-Diketiminates Probed by EPR Spectroscopy: Direct Comparison of an Acceptor-Free Complex to Its Dinitrogen, Isocyanide, and Carbon Monoxide Adducts.
J Am Chem Soc
; 142(32): 13805-13813, 2020 08 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-32786815
4.
Dynamic Reorganization and Confinement of TiIV Active Sites Controls Olefin Epoxidation Catalysis on Two-Dimensional Zeotypes.
J Am Chem Soc
; 141(17): 7090-7106, 2019 05 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-30955340
5.
Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma.
Phys Rev Lett
; 123(11): 113001, 2019 Sep 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-31573235
6.
Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states.
J Chem Phys
; 151(21): 214103, 2019 Dec 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-31822103
7.
Independent amplitude approximations in coupled cluster valence bond theory: Incorporation of 3-electron-pair correlation and application to spin frustration in the low-lying excited states of a ferredoxin-type tetrametallic iron-sulfur cluster.
J Chem Phys
; 149(14): 144103, 2018 Oct 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-30316269
8.
Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex and single molecular magnet.
J Chem Phys
; 149(24): 244121, 2018 Dec 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-30599726
9.
Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer.
J Chem Phys
; 147(2): 024107, 2017 Jul 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-28711035
10.
A simple way to test for collinearity in spin symmetry broken wave functions: general theory and application to generalized Hartree Fock.
J Chem Phys
; 142(9): 094112, 2015 Mar 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-25747066
11.
Restricted Hartree Fock using complex-valued orbitals: a long-known but neglected tool in electronic structure theory.
J Chem Phys
; 142(2): 024104, 2015 Jan 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-25591335
12.
A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking.
J Chem Phys
; 137(11): 114103, 2012 Sep 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-22998245
13.
Post-modern valence bond theory for strongly correlated electron spins.
Phys Chem Chem Phys
; 13(43): 19285-97, 2011 Nov 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-21850301
14.
Orbitals that are unrestricted in active pairs for generalized valence bond coupled cluster methods.
J Phys Chem A
; 114(8): 2930-8, 2010 Mar 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-20141227
15.
Remarkable Accuracy of an O(N6) Perturbative Correction to Opposite-Spin CCSD: Are Triples Necessary for Chemical Accuracy in Coupled Cluster?
J Chem Theory Comput
; 16(7): 4014-4020, 2020 Jul 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-32551642
16.
Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations.
J Chem Theory Comput
; 16(7): 4256-4270, 2020 Jul 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-32502350
17.
Isomerism and dynamic behavior of bridging phosphaalkynes bound to a dicopper complex.
Chem Sci
; 11(6): 1607-1616, 2020 Feb 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-32206279
18.
Nickel-catalysed anti-Markovnikov hydroarylation of unactivated alkenes with unactivated arenes facilitated by non-covalent interactions.
Nat Chem
; 12(3): 276-283, 2020 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-32042137
19.
Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model.
J Chem Phys
; 130(8): 084103, 2009 Feb 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-19256593
20.
Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes.
J Chem Theory Comput
; 13(2): 602-615, 2017 Feb 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-28072533