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12 research outputs found
Vibrational Spectroscopic Investigation and Theoretical Calculations of (E)-3-Phenyl-N-[4-(Phenyl-Amino) Quinazoline-7-yl] Acrylamide
Author
Jag M.
Kalsi P. S.
+9Â more
McCarty M. F.
Peesole R. L.
Qing Zheng
Sharma Y. R.
Socrates G.
Wedge S. R.
Xiangyun Han
Yang Zhang
Yong Dai
Publication venue
'Informa UK Limited'
Publication date
Field of study
No full text
Crossref
Vibrational investigation on pharmaceutical activity of m
Author
Badawi AM
Colthup NB
+12Â more
Fleming I
Furic K
Lin–Vien D
Lithivinov G.
Pavia DL
Peesole RL
Ramalingam S
Sathyanarayana DN.
Silverstein M
Singh NP
Socrates G.
Varsanyi G.
Publication venue
'Informa UK Limited'
Publication date
Field of study
No full text
Crossref
Growth, thermal, vibrational studies and quantum chemical calculations of 2,6-dibromo-4-nitrophenol: a new nonlinear optical crystal
Author
Ahmed M. K.
Baraistka H
+12Â more
K. Sangeetha
Kalinowski H.O.
L. Guru Prasad
Murray J. S
Peesole R. L.
Pihlaja K
Pople J. A.
Prasad O.
R. Mathammal
Socrates G
Wojtkowaik B
Zhao Y. X
Publication venue
'Informa UK Limited'
Publication date
Field of study
No full text
Crossref
Scaled quantum chemical studies of the structural and vibrational spectra of acetyl coumarin
Author
B. Smith
E. Vogel
+20Â more
G. Fogarasi
G. Fogarasi
G. Rauhut
H.G.M. Edwards
I.M. El-Deen
I.M. El-Deen
J. Baker
J.A. Pople
J.P. Abraham
M.J. Frisch
P. Pulay
P. Pulay
P. Pulay
R.L. Peesole
S.J. Bunce
T. Sundius
T. Sundius
V. Krishnakumar
V. Krishnakumar
W.-L. Zhu
Publication venue
'Walter de Gruyter GmbH'
Publication date
Field of study
No full text
Crossref
Molecular structure, spectroscopic, Fukui function, RDG, anti-microbial and molecular docking analysis of higher concentration star anise content compound methyl 4-methoxybenzoate-DFT study
Author
Altun
Arjunana
+56Â more
Balachandran
Chattaraj
Chen
Chocholousova
Cinar
Colthup
Duchfield
Fausto
Fleming
Frisch
Glendening
Gupta
Huang
Humphrey
Jayamani
Johnson
Kalinowska
Kalsi
Kanchan
Karabacak
Karabacak
Karabacak
Karabacak
Koopmans
Lakshmaiah
Lynas
Marinova
Meganathan
Morell
Morris
Muthu
O’Boyle
Parsons
Pavia
Peesole
Poiyamozhi
Pople
Rath
Raveendran Pillai
Reed
Roeges
Runge
Sajan
Silverstein
Smith
Socrates
Sundaraganesan
Sundaraganesan
Sundius
Swislocka
Varsanyi
Wei
Wolinski
Yang
Yoshida
Zhang
Publication venue
'Elsevier BV'
Publication date
Field of study
No full text
Crossref
Experimental and theoretical spectroscopic (FT-IR, FT-Raman, UV-VIS) analysis, natural bonding orbitals and molecular docking studies on 2-bromo-6-methoxynaphthalene: A potential anti-cancer drug
Author
Anand
Anuradha
+48Â more
Arora
August
Barnes
Becke
Berman
Bolte
Chattaraj
Colthup
Cooper
Fathima Rizwana
Friis
Frisch
Georg
Ghose
Harris
Ikuta
Jomroz
Kuruvilla
Lin-Vien
Lipinski
Lozano
Lu
Morris
Muthu
Muthu
Osaki
Owen Bussey
O’Boyle
Pandey
Peesole
Poater
Rajesh
Ramazani
Rebecca
Rostom
Saji
Shahab
Sheikhi
Shi
Socrates
Socrates
Sundaraganesan
Trabert
Tsai
Varsanyi
Veber
Vidal
Weinhold
Publication venue
'Elsevier BV'
Publication date
Field of study
No full text
Crossref
DFT computation and experimental analysis of vibrational and electronic spectra of phenoxy acetic acid herbicides
Author
Aberg
Aga
+46Â more
Argese
Arul Dhas
Butcher
Careri
Chochollousova
Coates
Cossi
Cox
Creighton
Cserhati
D. Arul Dhas
Davidson
Frisch
Fu
Gece
Hung
I. Hubert Joe
James
Keresztury
Keresztury
Lewis
Matsuura
Muir
Nibbering
Palmeira
Peesole
Pierce
Ravikumar
Reed
S. Balachandran
S.D.D. Roy
Sato
Silverstein
Silverstein
Simon
Smith
Socrates
Stenstrom
Sundaraganesan
Suwalsky
Varsanyi
Vaz
Wain
Weiss
Wiberg
Zychlinski
Publication venue
'Elsevier BV'
Publication date
Field of study
No full text
Crossref
Molecular structure, vibrational spectroscopic, natural bond orbital analysis, frontier molecular orbital analysis and thermodynamic properties of N-tert-butoxy carbonyl-L-phenylalanine by DFT methods
Author
arsanyi G
Assfeld X
+29Â more
B. Raja
B. Revathi
Carl Henrik Gorbitz
Coates J
Dollish FR
Frisch MJ
Gunasekaran S
Gunasekaran S
Ikeda M
Jag M
K. Anitha
Karunakaran V
Lee C
Mohan J
Peesole RL
Rajagopal K
Rajith Leena
Ravikumar B
Sathiyanarayanan DN
Silverstein M
Silverstein RM
Smith B
Srinivasan N
Sundius T
V. Balachandran
Vein DL
Vijayakumar T
Wang JC
Yang E
Publication venue
'Informa UK Limited'
Publication date
Field of study
No full text
Crossref
Vibrational and spectroscopic investigation on the structure of 5H-dibenzo[b,f]azipine-5-carboxamide
Author
Alcolea Palafox
Anandhan
+53Â more
Ataly
Bultinck
Chaltraj
Christiansen
Colthup
Cummings
Einarson
Fogarasi
Gelder
Gunasekaran
Hohenberg
Jothy
Keresztury
Klein man
Kolandaivel
Krishna Kumar
Liu
Mohan
Nagabalasubramanian
Okulik
Pagan none
Parr
Parr
Parr
Parthasarathi
Peesole
Pulay
Ravikumar
Reboul
Roy
S. Muthu
S. Renuga
Sathyanarayana
Schlegel
Schwenke
Scrocco
Sebastin
sidir
Silverstein
Smith
Socrates
Socrates
Sun
Sundaraganesan
Sundaraganesan
Sundius
Sundius
Suryanarayanan
Szafran
Tonannavar
Vijayakumar
Yang
Zhang
Publication venue
'Elsevier BV'
Publication date
Field of study
No full text
Crossref
Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate – DFT approach
Author
Alvarez-Idaboy
Arici
+57Â more
Bahgat
Becke
Boys
Camargo
Clark
Colthup
D. Sajan
D.M. Suresh
Del Bene
Dziembowska
Engelter
Estarellas
Forsyth
George
Glendening
Golcuk
Gronert
Gussoni
Hohenberg
Hung
I. Hubert Joe
Ivan Nemec
Jansen
Kalsi
Katzung
Keresztury
Keresztury
Kestner
Krishnakumar
Lee
Lopez Tocon
M. Amalanathan
Mphahlele
Nibbering
Palafox
Peesole
Qing
Reed
S. Sebastian
Sajan
Salvador
Scott
Shashidar
Singh
Smith
Socrates
Thomson
Tokay
TĂĽrker
V. Bena Jothy
Vaschetto
Wait
Wang
Weinhold
Weinhold
Zwaans
Ă–zel
Publication venue
'Elsevier BV'
Publication date
Field of study
No full text
Crossref
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