387 related articles for article (PubMed ID: 26605478)
1. First Step in the Reaction of Zerovalent Iron with Water.
Karlický F; Otyepka M
J Chem Theory Comput; 2011 Sep; 7(9):2876-85. PubMed ID: 26605478
[TBL] [Abstract][Full Text] [Related]
2. Reliable predictions of the thermochemistry of boron-nitrogen hydrogen storage compounds: BxNxHy, x = 2, 3.
Matus MH; Anderson KD; Camaioni DM; Autrey ST; Dixon DA
J Phys Chem A; 2007 May; 111(20):4411-21. PubMed ID: 17444621
[TBL] [Abstract][Full Text] [Related]
3. Calculations on noncovalent interactions and databases of benchmark interaction energies.
Hobza P
Acc Chem Res; 2012 Apr; 45(4):663-72. PubMed ID: 22225511
[TBL] [Abstract][Full Text] [Related]
4. Benchmark theoretical study of the π-π binding energy in the benzene dimer.
Miliordos E; Aprà E; Xantheas SS
J Phys Chem A; 2014 Sep; 118(35):7568-78. PubMed ID: 24761749
[TBL] [Abstract][Full Text] [Related]
5. A multi-level quantum mechanics and molecular mechanics study of SN2 reaction at nitrogen: NH2Cl + OH(-) in aqueous solution.
Lv J; Zhang J; Wang D
Phys Chem Chem Phys; 2016 Feb; 18(8):6146-52. PubMed ID: 26847380
[TBL] [Abstract][Full Text] [Related]
6. Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods.
Minenkov Y; Wang H; Wang Z; Sarathy SM; Cavallo L
J Chem Theory Comput; 2017 Aug; 13(8):3537-3560. PubMed ID: 28636351
[TBL] [Abstract][Full Text] [Related]
7. High-level ab initio predictions for the ionization energy, bond dissociation energies, and heats of formations of iron carbide (FeC) and its cation (FeC+).
Lau KC; Chang YC; Lam CS; Ng CY
J Phys Chem A; 2009 Dec; 113(52):14321-8. PubMed ID: 19775110
[TBL] [Abstract][Full Text] [Related]
8. Quantum chemical calculations of the Cl- + CH3I --> CH3Cl + I- potential energy surface.
Zhang J; Lourderaj U; Addepalli SV; de Jong WA; Hase WL
J Phys Chem A; 2009 Mar; 113(10):1976-84. PubMed ID: 19115824
[TBL] [Abstract][Full Text] [Related]
9. Benchmarking of Density Functionals for the Accurate Description of Thiol-Disulfide Exchange.
Neves RP; Fernandes PA; Varandas AJ; Ramos MJ
J Chem Theory Comput; 2014 Nov; 10(11):4842-56. PubMed ID: 26584371
[TBL] [Abstract][Full Text] [Related]
10. Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers.
Dahlke EE; Olson RM; Leverentz HR; Truhlar DG
J Phys Chem A; 2008 May; 112(17):3976-84. PubMed ID: 18393474
[TBL] [Abstract][Full Text] [Related]
11. Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate.
Kurtén T; Sundberg MR; Vehkamäki H; Noppel M; Blomqvist J; Kulmala M
J Phys Chem A; 2006 Jun; 110(22):7178-88. PubMed ID: 16737269
[TBL] [Abstract][Full Text] [Related]
12. Electronic structure theory study of the F(-) + CH(3)I → FCH(3) + I(-) potential energy surface.
Zhang J; Hase WL
J Phys Chem A; 2010 Sep; 114(36):9635-43. PubMed ID: 20443540
[TBL] [Abstract][Full Text] [Related]
13. Structural and relative energy assessments of DFT functionals and the MP2 method to describe the gas phase methylation of nitronates: [R(1)R(2)CNO2](-) + CH3I.
Mahmood A; Longo RL
Phys Chem Chem Phys; 2016 Jun; 18(25):17062-70. PubMed ID: 27299164
[TBL] [Abstract][Full Text] [Related]
14. Modeling σ-Bond Activations by Nickel(0) Beyond Common Approximations: How Accurately Can We Describe Closed-Shell Oxidative Addition Reactions Mediated by Low-Valent Late 3d Transition Metal?
Hu L; Chen K; Chen H
J Chem Theory Comput; 2017 Oct; 13(10):4841-4853. PubMed ID: 28881134
[TBL] [Abstract][Full Text] [Related]
15. CCSD(T) complete basis set limit relative energies for low-lying water hexamer structures.
Bates DM; Tschumper GS
J Phys Chem A; 2009 Apr; 113(15):3555-9. PubMed ID: 19354314
[TBL] [Abstract][Full Text] [Related]
16. Low-lying electronic states of Ir(n) clusters with n = 2-8 predicted at the DFT, CASSCF, and CCSD(T) levels.
Chen M; Dixon DA
J Phys Chem A; 2013 May; 117(17):3676-88. PubMed ID: 23547955
[TBL] [Abstract][Full Text] [Related]
17. High-level ab initio predictions for the ionization energy, bond dissociation energies, and heats of formation of nickel carbide (NiC) and its cation (NiC+).
Lau KC; Chang YC; Shi X; Ng CY
J Chem Phys; 2010 Sep; 133(11):114304. PubMed ID: 20866136
[TBL] [Abstract][Full Text] [Related]
18. Zn Coordination Chemistry: Development of Benchmark Suites for Geometries, Dipole Moments, and Bond Dissociation Energies and Their Use To Test and Validate Density Functionals and Molecular Orbital Theory.
Amin EA; Truhlar DG
J Chem Theory Comput; 2008 Jan; 4(1):75-85. PubMed ID: 26619981
[TBL] [Abstract][Full Text] [Related]
19. About the barriers to reaction of CCl4 with HFeOH and FeCl2.
Ginovska-Pangovska B; Camaioni DM; Dupuis M
J Phys Chem A; 2011 Aug; 115(31):8713-20. PubMed ID: 21707066
[TBL] [Abstract][Full Text] [Related]
20. The highly exothermic hydrogen abstraction reaction H
Tang M; Li G; Guo M; Liu G; Huang Y; Zeng S; Niu Z; Ge N; Xie Y; Schaefer HF
Phys Chem Chem Phys; 2023 Mar; 25(9):6780-6789. PubMed ID: 36789729
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
