A theoretical study of Si4H2 cluster with ab initio and density functional theory methods

The Journal of Chemical Physics ◽

10.1063/1.1316032 ◽

2001 ◽

Vol 114 (3) ◽

pp. 1278-1285 ◽

Author(s):

Wen-Ning Wang ◽

Hai-Rong Tang ◽

Kang-Nian Fan ◽

Suehiro Iwata

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory

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ChemInform Abstract: Stable Carbocations. Part 300. 13C NMR Spectroscopic and Density Functional Theory (DFT), ab initio, and IGLO Theoretical Study of Protonated Cycloalkylcarboxylic Acids (Carboxonium Ions) and Their Acyl Cations (Oxocarbenium Ions).

10.1002/chin.199702036 ◽

2010 ◽

Vol 28 (2) ◽

pp. no-no

Author(s):

G. K. S. PRAKASH ◽

G. RASUL ◽

G. LIANG ◽

G. A. OLAH

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

13C Nmr ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Oxocarbenium Ions

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13C NMR Spectroscopic and Density Functional Theory (DFT), ab Initio, and IGLO Theoretical Study of Protonated Cycloalkylcarboxylic Acids (Carboxonium Ions) and Their Acyl Cations (Oxocarbenium Ions)

World Scientific Series in 20th Century Chemistry - Across Conventional Lines ◽

10.1142/9789812791405_0064 ◽

2003 ◽

pp. 343-347

Author(s):

G. K. Surya Prakash ◽

Golam Rasul ◽

G. Liang ◽

G. A. Olah

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

13C Nmr ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Oxocarbenium Ions

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Theoretical study of the water activation by a cobalt cation: Ab initio multireference theory versus density functional theory

The Journal of Chemical Physics ◽

10.1063/1.1336568 ◽

2001 ◽

Vol 114 (12) ◽

pp. 5216-5223 ◽

Author(s):

Yoshihide Nakao ◽

Kimihiko Hirao ◽

Tetsuya Taketsugu

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Water Activation ◽

Theory Versus ◽

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13C NMR Spectroscopic and Density Functional Theory (DFT),ab Initio, and IGLO Theoretical Study of Protonated Cycloalkylcarboxylic Acids (Carboxonium Ions) and Their Acyl Cations (Oxocarbenium Ions)1

The Journal of Physical Chemistry ◽

10.1021/jp961676c ◽

1996 ◽

Vol 100 (39) ◽

pp. 15805-15809 ◽

Author(s):

G. K. Surya Prakash ◽

Golam Rasul ◽

G. Liang ◽

G. A. Olah

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

13C Nmr ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Oxocarbenium Ions

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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation

The European Physical Journal Special Topics ◽

10.1140/epjst/e2013-02003-2 ◽

2013 ◽

Vol 222 (9) ◽

pp. 2257-2266 ◽

Author(s):

M. Łabuda ◽

J. Guthmuller

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Photoelectron Spectrum ◽

Theoretical Study ◽

Ethyl Formate ◽

Functional Theory

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Gas phase isomerization enthalpies of organic compounds: A semiempirical, density functional theory, and ab initio post-Hartree–Fock theoretical study

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2010.02.030 ◽

2010 ◽

Vol 948 (1-3) ◽

pp. 102-107 ◽

Author(s):

Sierra Rayne ◽

Kaya Forest

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Organic Compounds ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

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Theoretical study on reactions of alkene molecules on H-terminated Si(111): Density functional theory and ab initio molecular dynamics

Chemical Physics Letters ◽

10.1016/j.cplett.2007.02.049 ◽

2007 ◽

Vol 438 (1-3) ◽

pp. 53-58 ◽

Author(s):

Haihui Jiang ◽

Shiling Yuan ◽

Gang Liu ◽

Qilong Wang

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Theoretical Study ◽

Ab Initio Molecular Dynamics ◽

Functional Theory

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Theoretical study on the second hyperpolarizabilities of tetrathiafulvalene (TTF) and tetrathiapentalene (TTP) using highly correlated ab initio MO and the density functional theory methods

Synthetic Metals ◽

10.1016/j.synthmet.2005.12.016 ◽

2006 ◽

Vol 156 (5-6) ◽

pp. 375-378

Author(s):

Satoru Yamada ◽

Masayoshi Nakano ◽

Ryohei Kishi ◽

Suguru Ohta ◽

Hideaki Takahashi ◽

...

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

The Density Functional Theory ◽

Ab Initio Mo ◽

Highly Correlated

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Mechanistic insight into H2-mediated Ni surface diffusion and deposition to form branched Ni nanocrystals: a theoretical study

Physical Chemistry Chemical Physics ◽

10.1039/d0cp03126g ◽

2020 ◽

Vol 22 (41) ◽

pp. 23869-23877

Author(s):

Yan Li ◽

Ning Liu ◽

Chengna Dai ◽

Ruinian Xu ◽

Bin Wu ◽

...

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Ab Initio ◽

Surface Diffusion ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Mechanistic Insight ◽

Present work investigates the kinetic role of H2 during Ni surface diffusion and deposition to generate branched Ni nanostructures by employing density functional theory (DFT) calculations and ab initio molecule dynamic (AIMD) simulations.

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An experimental and theoretical study of molecular structure and vibrational spectra of pentafluorophenylboronic acid molecule by density functional theory and ab initio Hartree Fock calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2007.03.050 ◽

2008 ◽

Vol 874 (1-3) ◽

pp. 159-169 ◽

Author(s):

Mustafa Kurt

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Theoretical Study ◽

Acid Molecule ◽

Functional Theory ◽

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