822 related articles for article (PubMed ID: 22697502)
1. DFT functional benchmarking on the energy splitting of chromium spin states and mechanistic study of acetylene cyclotrimerization over the Phillips Cr(II)/silica catalyst.
Liu Z; Cheng R; He X; Wu X; Liu B
J Phys Chem A; 2012 Jul; 116(28):7538-49. PubMed ID: 22697502
[TBL] [Abstract][Full Text] [Related]
2. Reactivity of compound II: electronic structure analysis of methane hydroxylation by oxoiron(IV) porphyrin complexes.
Rosa A; Ricciardi G
Inorg Chem; 2012 Sep; 51(18):9833-45. PubMed ID: 22946694
[TBL] [Abstract][Full Text] [Related]
3. Theoretical study of thermal spin transition between the singlet state and the quintet state in the [Fe(2-picolylamine)(3)](2+) spin crossover system.
Shiota Y; Sato D; Juhász G; Yoshizawa K
J Phys Chem A; 2010 May; 114(18):5862-9. PubMed ID: 20405889
[TBL] [Abstract][Full Text] [Related]
4. DFT and CASPT2 study on the mechanism of ethylene dimerization over Cr(II)OH+ cation.
Liu Z; Zhong L; Yang Y; Cheng R; Liu B
J Phys Chem A; 2011 Jul; 115(28):8131-41. PubMed ID: 21648399
[TBL] [Abstract][Full Text] [Related]
5. Cobalt-mediated cyclic and linear 2:1 cooligomerization of alkynes with alkenes: a DFT study.
Gandon V; Agenet N; Vollhardt KP; Malacria M; Aubert C
J Am Chem Soc; 2006 Jul; 128(26):8509-20. PubMed ID: 16802817
[TBL] [Abstract][Full Text] [Related]
6. Excited state dynamics and activation parameters of remarkably slow photoinduced CO loss from (η⁶-benzene)Cr(CO)₃ in n-heptane solution: a DFT and picosecond-time-resolved infrared study.
Clark IP; George MW; Greetham GM; Harvey EC; Long C; Manton JC; Pryce MT
J Phys Chem A; 2010 Nov; 114(43):11425-31. PubMed ID: 20939621
[TBL] [Abstract][Full Text] [Related]
7. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.
Khvostichenko D; Choi A; Boulatov R
J Phys Chem A; 2008 Apr; 112(16):3700-11. PubMed ID: 18348545
[TBL] [Abstract][Full Text] [Related]
8. Transition states for the dimerization of 1,3-cyclohexadiene: a DFT, CASPT2, and CBS-QB3 quantum mechanical investigation.
Ess DH; Hayden AE; Klärner FG; Houk KN
J Org Chem; 2008 Oct; 73(19):7586-92. PubMed ID: 18763823
[TBL] [Abstract][Full Text] [Related]
9. Concerted and stepwise reaction mechanisms for the addition of ozone to acetylene: a computational study.
Chan WT; Weng C; Goddard JD
J Phys Chem A; 2007 Jun; 111(22):4792-803. PubMed ID: 17500541
[TBL] [Abstract][Full Text] [Related]
10. Molecular dynamics investigations of ozone on an ab initio potential energy surface with the utilization of pattern-recognition neural network for accurate determination of product formation.
Le HM; Dinh TS; Le HV
J Phys Chem A; 2011 Oct; 115(40):10862-70. PubMed ID: 21888438
[TBL] [Abstract][Full Text] [Related]
11. Intersystem crossings of the triplet and singlet States in cobalt and copper mononitrosyls.
Uzunova EL
J Phys Chem A; 2009 Oct; 113(42):11266-72. PubMed ID: 19788202
[TBL] [Abstract][Full Text] [Related]
12. Triplet pathways in diarylethene photochromism: photophysical and computational study of dyads containing ruthenium(II) polypyridine and 1,2-bis(2-methylbenzothiophene-3-yl)maleimide units.
Indelli MT; Carli S; Ghirotti M; Chiorboli C; Ravaglia M; Garavelli M; Scandola F
J Am Chem Soc; 2008 Jun; 130(23):7286-99. PubMed ID: 18479107
[TBL] [Abstract][Full Text] [Related]
13. Insights into the structure and reactivity of acylperoxo complexes in the Kochi-Jacobsen-Katsuki catalytic system. A density functional study.
Khavrutskii IV; Musaev DG; Morokuma K
J Am Chem Soc; 2003 Nov; 125(45):13879-89. PubMed ID: 14599228
[TBL] [Abstract][Full Text] [Related]
14. Monosilicon-substituted cyanoacetylene: a computational study.
Yang LM; Ding YH; Wang Q; Sun CC
J Comput Chem; 2006 Apr; 27(5):578-95. PubMed ID: 16470670
[TBL] [Abstract][Full Text] [Related]
15. Mechanistic aspects of propene epoxidation by hydrogen peroxide. Catalytic role of water molecules, external electric field, and zeolite framework of TS-1.
Stare J; Henson NJ; Eckert J
J Chem Inf Model; 2009 Apr; 49(4):833-46. PubMed ID: 19267473
[TBL] [Abstract][Full Text] [Related]
16. DFT/TDDFT exploration of the potential energy surfaces of the ground state and excited states of Fe2(S2C3H6)(CO)6: a simple functional model of the [FeFe] hydrogenase active site.
Bertini L; Greco C; De Gioia L; Fantucci P
J Phys Chem A; 2009 May; 113(19):5657-70. PubMed ID: 19378958
[TBL] [Abstract][Full Text] [Related]
17. Comparison of electronic structures and light-induced excited spin state trapping between [Fe(2-picolylamine)(3)](2+) and its iron(III) analogue.
Ando H; Nakao Y; Sato H; Sakaki S
Dalton Trans; 2010 Feb; 39(7):1836-45. PubMed ID: 20449430
[TBL] [Abstract][Full Text] [Related]
18. A DFT-based analysis of the grossly varying reactivity pattern in room-temperature activation and dehydrogenation of CH4 by main-group atomic M+ (M=Ga, Ge, As, and Se).
Zhang X; Schwarz H
Chemistry; 2009 Nov; 15(43):11559-65. PubMed ID: 19774572
[TBL] [Abstract][Full Text] [Related]
19. New insight into the gas-phase bimolecular self-reaction of the HOO radical.
Anglada JM; Olivella S; Solé A
J Phys Chem A; 2007 Mar; 111(9):1695-704. PubMed ID: 17290977
[TBL] [Abstract][Full Text] [Related]
20. Dimers of and tautomerism between 2-pyrimidinethiol and 2(1H)-pyrimidinethione: a density functional theory (DFT) study.
Freeman F; Po HN
J Phys Chem A; 2006 Jun; 110(25):7904-12. PubMed ID: 16789779
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]