Infrared and Raman Spectroscopic Studies of Tris(trimethylsilyl)silane Derivatives of ((CH3)3Si)3Si-X [X = H, Cl, OH, CH3, OCH3, Si(CH3)3]: Vibrational Assignments by Hartree-Fock and Density-functional Theory Calculations

Density Functional ◽

Spectroscopic Studies ◽

Functional Theory ◽

Vibrational Assignments ◽

Raman Spectroscopic ◽

Hartree Fock ◽

Derivatives Of

Vibrational Assignments, First-Order Hyperpolarizability and Molecular Structure of 5-(2-Chlorphenyl)-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-one by Hartree-Fock and Density Functional Theory Calculations

Asian Journal of Chemistry ◽

10.14233/ajchem.2013.14622 ◽

2013 ◽

Vol 25 (12) ◽

pp. 6771-6776 ◽

Cited By ~ 1

Author(s):

M. Prasath ◽

S. Muthu

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Functional Theory ◽

Vibrational Assignments ◽

First Order ◽

Overtones of νC≡N Vibration as a Probe of Structure of Liquid CH3CN, CD3CN, and CCl3CN: Combined Infrared, Near-Infrared, and Raman Spectroscopic Studies with Anharmonic Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b02170 ◽

2019 ◽

Vol 123 (20) ◽

pp. 4431-4442 ◽

Cited By ~ 10

Author(s):

Krzysztof Bernard Beć ◽

Daniel Karczmit ◽

Michał Kwaśniewicz ◽

Yukihiro Ozaki ◽

Mirosław Antoni Czarnecki

Keyword(s):

Density Functional ◽

Near Infrared ◽

Spectroscopic Studies ◽

Functional Theory ◽

Raman Spectroscopic ◽

Structure Of Liquid

Vibrational and UV spectroscopic studies of 2-coumaranone by experimental and density functional theory calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.05.033 ◽

2017 ◽

Vol 1144 ◽

pp. 535-544

Author(s):

Y. Sushma Priya ◽

K. Ramachandra Rao ◽

P.V. Chalapathi ◽

M. Satyavani ◽

A. Veeraiah

Keyword(s):

Density Functional ◽

Spectroscopic Studies ◽

Functional Theory

Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

Physical Chemistry Chemical Physics ◽

10.1039/c8cp00990b ◽

2018 ◽

Vol 20 (27) ◽

pp. 18844-18849 ◽

Cited By ~ 3

Author(s):

Hengxin Tan ◽

Yuanchang Li ◽

S. B. Zhang ◽

Wenhui Duan

Keyword(s):

Band Gap ◽

Density Functional ◽

Local Density ◽

Optimal Choice ◽

Functional Theory ◽

Hartree Fock ◽

Local Density Functional Theory ◽

Local Density Functional

Optimal choice of the element-specific pseudopotential improves the band gap.

Spectroscopic studies, Density Functional Theory calculations, and non‐linear optical properties of binuclear Fe( III ), Co( II ), Ni( II ), Cu( II ), and Zn( II ) complexes of OONN Schiff base ligand

Journal of the Chinese Chemical Society ◽

10.1002/jccs.202000024 ◽

2020 ◽

Vol 67 (10) ◽

pp. 1783-1793

Author(s):

Hussein Moustafa ◽

Gehad G. Mohamed ◽

Salwa Elramly

Keyword(s):

Optical Properties ◽

Schiff Base ◽

Schiff Base Ligand ◽

Density Functional ◽

Spectroscopic Studies ◽

Functional Theory ◽

Non Linear ◽

Linear Optical Properties

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

The Journal of Chemical Physics ◽

10.1063/1.3700154 ◽

2012 ◽

Vol 136 (15) ◽

pp. 154101 ◽

Cited By ~ 292

Author(s):

Holger Kruse ◽

Stefan Grimme

Keyword(s):

Molecular Basis ◽

Density Functional ◽

Basis Set ◽

Functional Theory ◽

Basis Set Superposition Error ◽

Hartree Fock ◽

Large Systems

Density functional theory, restricted Hartree–Fock simulations and vibrational spectroscopic studies of nicorandil

Molecular Simulation ◽

10.1080/08927020903583822 ◽

2010 ◽

Vol 36 (6) ◽

pp. 425-433 ◽

Cited By ~ 22

Author(s):

R. Meenakshi ◽

Lakshmi Jaganathan ◽

S. Gunasekaran ◽

S. Srinivasan

Keyword(s):

Density Functional ◽

Spectroscopic Studies ◽

Functional Theory ◽

FTIR and FT Raman, molecular geometry, vibrational assignments, ab initio and density functional theory calculations for 1,5-methylnaphthalene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.09.002 ◽

2010 ◽

Vol 77 (5) ◽

pp. 1099-1107 ◽

Cited By ~ 31

Author(s):

P.B. Nagabalasubramanian ◽

S. Periandy

Keyword(s):

Ab Initio ◽

Density Functional ◽

Molecular Geometry ◽

Functional Theory ◽

Vibrational Assignments ◽

Ft Raman

Molecular Structure and IR Vibrational Analysis of 3-Acetamidophenol Using Hartree-Fock and Density Functional Theory Calculations

Asian Journal of Chemistry ◽

10.14233/ajchem.2015.17851 ◽

2015 ◽

Vol 27 (5) ◽

pp. 1759-1767

Author(s):

Kani Arici

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Vibrational Analysis ◽

Functional Theory ◽

The molecular structure and vibrational spectra of 3-acetyl-4-[N-(2′-aminopyridinyl)-3-amino]-3-buten-2-one by Hartree-Fock and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.10.008 ◽

2007 ◽

Vol 67 (5) ◽

pp. 1201-1205 ◽

Cited By ~ 1

Author(s):

H. Feki ◽

N. Fourati ◽

Y. Abid ◽

C. Minot

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽