An ab initio study of model SN2 reactions with inclusion of electron correlation effects through second-order Moeller-Plesset perturbation calculations

Journal of the American Chemical Society ◽

10.1021/ja00175a008 ◽

1990 ◽

Vol 112 (19) ◽

pp. 6789-6796 ◽

Author(s):

Zheng Shi ◽

Russell J. Boyd

Keyword(s):

Ab Initio ◽

Electron Correlation ◽

Second Order ◽

Correlation Effects ◽

Ab Initio Study ◽

Sn2 Reactions ◽

Electron Correlation Effects

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ChemInform Abstract: AN AB INITIO STUDY OF THE HARMONIC FORCE FIELD AND VIBRATIONAL FREQUENCIES OF THIONYL IMIDE: BASIS SET AND ELECTRON CORRELATION EFFECTS

Chemischer Informationsdienst ◽

10.1002/chin.198229001 ◽

1982 ◽

Vol 13 (29) ◽

Author(s):

K. RAGHAVACHARI

Keyword(s):

Force Field ◽

Ab Initio ◽

Electron Correlation ◽

Vibrational Frequencies ◽

Basis Set ◽

Correlation Effects ◽

Ab Initio Study ◽

Harmonic Force ◽

Electron Correlation Effects

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Ab initio study on the stability and properties of XYCO⋅ ⋅ ⋅HZ complexes. III. A comparative study of basis set and electron correlation effects for H2CO⋅ ⋅ ⋅HCl

The Journal of Chemical Physics ◽

10.1063/1.471645 ◽

1996 ◽

Vol 104 (4) ◽

pp. 1441-1451 ◽

Author(s):

Andrzej Nowek ◽

Jerzy Leszczyński

Keyword(s):

Comparative Study ◽

Ab Initio ◽

Electron Correlation ◽

Basis Set ◽

Correlation Effects ◽

Ab Initio Study ◽

Electron Correlation Effects ◽

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Electron correlation effects in the ab initio study on tautomerism of guanine

Chemical Physics Letters ◽

10.1016/0009-2614(90)85357-i ◽

1990 ◽

Vol 174 (3-4) ◽

pp. 347-354 ◽

Author(s):

Jerzy Leszczyński

Keyword(s):

Ab Initio ◽

Electron Correlation ◽

Correlation Effects ◽

Ab Initio Study ◽

Electron Correlation Effects

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C−H···O Contacts in the Adenine···Uracil Watson−Crick and Uracil···Uracil Nucleic Acid Base Pairs: Nonempirical ab Initio Study with Inclusion of Electron Correlation Effects

The Journal of Physical Chemistry B ◽

10.1021/jp0007134 ◽

2000 ◽

Vol 104 (26) ◽

pp. 6286-6292 ◽

Author(s):

Pavel Hobza ◽

Jiří Šponer ◽

Elena Cubero ◽

Modesto Orozco ◽

F. Javier Luque

Keyword(s):

Nucleic Acid ◽

Ab Initio ◽

Electron Correlation ◽

Correlation Effects ◽

Ab Initio Study ◽

Acid Base ◽

Nucleic Acid Base ◽

Electron Correlation Effects

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Corrigendum to “An ab initio study of the peptide bond formation between alanine and glycine: electron correlation effects on the structure and binding energy”[J. Mol. Struct. (Theochem) 577 (2002) 267–279]

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(02)00173-2 ◽

2002 ◽

Vol 586 (1-3) ◽

pp. 241

Author(s):

Puspitapallab Chaudhuri ◽

Sylvio Canuto

Keyword(s):

Binding Energy ◽

Ab Initio ◽

Electron Correlation ◽

Bond Formation ◽

Peptide Bond ◽

Correlation Effects ◽

Ab Initio Study ◽

Peptide Bond Formation ◽

Electron Correlation Effects

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An ab initio study of the peptide bond formation between alanine and glycine: electron correlation effects on the structure and binding energy

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00673-x ◽

2002 ◽

Vol 577 (2-3) ◽

pp. 267-279 ◽

Author(s):

Puspitapallab Chaudhuri ◽

Sylvio Canuto

Keyword(s):

Binding Energy ◽

Ab Initio ◽

Electron Correlation ◽

Bond Formation ◽

Peptide Bond ◽

Correlation Effects ◽

Ab Initio Study ◽

Peptide Bond Formation ◽

Electron Correlation Effects

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Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06499h ◽

2021 ◽

Author(s):

Victor Giovanni de Pina ◽

Bráulio Gabriel Alencar Brito ◽

Guo -Q Hai ◽

Ladir Cândido

Keyword(s):

Monte Carlo ◽

Ab Initio Calculations ◽

Ab Initio ◽

Electron Correlation ◽

Metal Clusters ◽

Correlation Effects ◽

Diffusion Monte Carlo ◽

Coinage Metal ◽

Electron Correlation Effects ◽

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

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Ab initio calculation of the electronic coupling element in bimetallic model compounds [MLM]+, M = Be, Mg, Zn; L = O, S, CH2, CC; electron correlation effects and dependence on the bridge nature

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04760-4 ◽

1997 ◽

Vol 390 (1-3) ◽

pp. 61-65 ◽

Author(s):

C.Jiménez Calzado ◽

J.Fernández Sanz

Keyword(s):

Ab Initio ◽

Electron Correlation ◽

Ab Initio Calculation ◽

Electronic Coupling ◽

Correlation Effects ◽

Model Compounds ◽

Coupling Element ◽

Electron Correlation Effects

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ChemInform Abstract: A Study of Basis Set and Electron Correlation Effects in the ab initio Calculation of the Electric Dipole Hyperpolarizability of Ethene (H2C= CH2).

10.1002/chin.199304049 ◽

2010 ◽

Vol 24 (4) ◽

pp. no-no

Author(s):

G. MAROULIS

Keyword(s):

Ab Initio ◽

Electron Correlation ◽

Electric Dipole ◽

Ab Initio Calculation ◽

Basis Set ◽

Correlation Effects ◽

Electron Correlation Effects

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The additivity of polarization function and electron correlation effects in ab initio molecular-orbital calculations

Chemical Physics Letters ◽

10.1016/0009-2614(82)83053-4 ◽

1982 ◽

Vol 89 (6) ◽

pp. 497-500 ◽

Author(s):

Ross H. Nobes ◽

Willem J. Bouma ◽

Leo Radom

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Electron Correlation ◽

Molecular Orbital Calculations ◽

Correlation Effects ◽

Polarization Function ◽

Electron Correlation Effects

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