Millimeter-wave spectrum of 2,3-difluorobenzonitrile and ab initio DFT calculations

Pradeep R. Varadwaj; A.I. Jaman

doi:10.1016/j.jms.2006.07.009

Millimeter-wave spectrum of 2,3-difluorobenzonitrile and ab initio DFT calculations

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2006.07.009 ◽

2006 ◽

Vol 239 (2) ◽

pp. 216-220 ◽

Cited By ~ 3

Author(s):

Pradeep R. Varadwaj ◽

A.I. Jaman

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Millimeter Wave ◽

Wave Spectrum ◽

Ab Initio Dft

Download Full-text

Centrifugal distortion analysis of the millimeter-wave spectrum of 2-fluorobenzonitrile and ab initio DFT calculations

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2005.12.009 ◽

2006 ◽

Vol 236 (1) ◽

pp. 70-74 ◽

Cited By ~ 5

Author(s):

Pradeep R. Varadwaj ◽

A.I. Jaman

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Millimeter Wave ◽

Wave Spectrum ◽

Centrifugal Distortion ◽

Distortion Analysis ◽

Ab Initio Dft

Download Full-text

Millimeter-wave spectrum and ab initio DFT calculation of the C-gauche conformer of allyl isocyanate

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2009.03.010 ◽

2009 ◽

Vol 255 (2) ◽

pp. 134-138 ◽

Cited By ~ 2

Author(s):

A.I. Jaman ◽

P.R. Bangal

Keyword(s):

Ab Initio ◽

Millimeter Wave ◽

Dft Calculation ◽

Wave Spectrum ◽

Gauche Conformer ◽

Ab Initio Dft

Download Full-text

Ab initio/DFT calculations of butyl ammonium salt of O,O′-dibornyl dithiophosphate

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.03.076 ◽

2014 ◽

Vol 129 ◽

pp. 421-428 ◽

Cited By ~ 12

Author(s):

H.H. Kart ◽

S. Özdemir Kart ◽

M. Karakuş ◽

M. Kurt

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Ammonium Salt ◽

Ab Initio Dft

Download Full-text

Structure−Property Relationships in the Nonlinear Optical Crystal KTiOPO4Investigated Using NMR and ab Initio DFT Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp037473n ◽

2004 ◽

Vol 108 (14) ◽

pp. 4324-4331 ◽

Cited By ~ 19

Author(s):

P. A. Thomas ◽

A. Baldwin ◽

R. Dupree ◽

P. Blaha ◽

K. Schwarz ◽

...

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Nonlinear Optical ◽

Structure Property ◽

Nonlinear Optical Crystal ◽

Structure Property Relationships ◽

Optical Crystal ◽

Ab Initio Dft

Download Full-text

Determination of Absolute Configuration Using Concerted ab Initio DFT Calculations of Electronic Circular Dichroism and Optical Rotation: Bicyclo[3.3.1]nonane Diones

The Journal of Organic Chemistry ◽

10.1021/jo0357061 ◽

2004 ◽

Vol 69 (6) ◽

pp. 1948-1958 ◽

Cited By ~ 77

Author(s):

P. J. Stephens ◽

D. M. McCann ◽

E. Butkus ◽

S. Stončius ◽

J. R. Cheeseman ◽

...

Keyword(s):

Circular Dichroism ◽

Dft Calculations ◽

Ab Initio ◽

Absolute Configuration ◽

Optical Rotation ◽

Electronic Circular Dichroism ◽

Determination Of Absolute Configuration ◽

Circular Dichroïsm ◽

Ab Initio Dft

Download Full-text

An approach to the structure and vibrational analysis of cis- and trans-3-chlorostyrene through IR/Raman and INS spectroscopies and theoretical ab initio/DFT calculations

Physical Chemistry Chemical Physics ◽

10.1039/b314243d ◽

2004 ◽

Vol 6 (6) ◽

pp. 1133-1143 ◽

Cited By ~ 8

Author(s):

J. M. Granadino-Roldán ◽

M. Fernández-Gómez ◽

A. Navarro ◽

T. Peña Ruiz ◽

U. A. Jayasooriya

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Vibrational Analysis ◽

Cis And Trans ◽

Ab Initio Dft

Download Full-text

MOLECULAR STRUCTURE, FTIR, FT-RAMAN, NBO ANALYSIS, FIRST ORDER HYPERPOLARIZABILITIES, THERMODYNAMIC FUNCTIONS AND NMR CHEMICAL SHIELDING ANISOTROPY (CSA) PARAMETERS OF METHYL 2-CHLORONICOTINATE BY AB INITIO DFT CALCULATIONS.

International Journal of Advanced Research ◽

10.21474/ijar01/1843 ◽

2016 ◽

Vol 4 (10) ◽

pp. 654-682

Author(s):

Dr.P. Dinesh. ◽

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Ab Initio ◽

Thermodynamic Functions ◽

Nbo Analysis ◽

Chemical Shielding ◽

First Order ◽

Ft Raman ◽

Ab Initio Dft

Download Full-text

Ab initio DFT Calculations for Materials in Nuclear Research

Communications in Computer and Information Science - High Performance Computing ◽

10.1007/978-3-319-57972-6_24 ◽

2017 ◽

pp. 329-339

Author(s):

E. Mayoral ◽

A. Rey ◽

Jaime Klapp ◽

A. Gómez ◽

M. Mayoral

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Nuclear Research ◽

Ab Initio Dft

Download Full-text

Defect Formation Energy in Spinel LiNi0.5Mn1.5O4-δ Using Ab Initio DFT Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b01661 ◽

2015 ◽

Vol 119 (17) ◽

pp. 9117-9124 ◽

Cited By ~ 22

Author(s):

Hiromasa Shiiba ◽

Nobuyuki Zettsu ◽

Masanobu Nakayama ◽

Shuji Oishi ◽

Katsuya Teshima

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Formation Energy ◽

Defect Formation ◽

Defect Formation Energy ◽

Ab Initio Dft

Download Full-text

Synthesis, electronic structure investigation of 3-pentyl-2,6-di(furan-2-yl)piperidin-4-one by FT-IR, FT-Raman and UV–Visible spectral studies and ab initio/DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.024 ◽

2015 ◽

Vol 151 ◽

pp. 773-784 ◽

Cited By ~ 6

Author(s):

M. Arockia doss ◽

S. Savithiri ◽

G. Rajarajan ◽

V. Thanikachalam ◽

C. Anbuselvan

Keyword(s):

Electronic Structure ◽

Dft Calculations ◽

Ab Initio ◽

Spectral Studies ◽

Structure Investigation ◽

Ft Ir ◽

Uv Visible ◽

Ft Raman ◽

Ab Initio Dft

Download Full-text