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8 research outputs found
Investigation of ab initio density functional theory for determining structural and electronic properties of multi-wall beryllium monoxide nanotubes
Author
A Rubio
AK Jissy
+23 more
AK Jissy
AK Jissy
AL Ivanovskii
B Baumeier
E Hernández
G Vidal-Valat
GY Guo
HJ Xiang
J He
J Jia
J. Jalilian
JP Perdew
K Kholiya
K Schwarz
L Vaccarini
MA Gorbunova
PB Sorokin
R Moradian
R Moradian
S Duman
S Iijima
S. M. Elahi
Sh Valedbagi
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Density functional theory, comparative vibrational spectroscopic studies, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis of Linezolid
Author
AD Becke
AK Jissy
+30 more
AK Jissy
AK Jissy
AP Wilson
C Lee
D Sajan
G Brancatelli
J Binoy
JP Abraham
K Rajalakshmi
K. Rajalakshmi
M Arivazhagan
M Szafran
MM El-Nahass
MS Weiss
N Sundaraganesan
PL Polavarapu
R Zhang
RS Mulliken
S Gunasekaran
S Gunasekaran
S Sebastian
S. Gunasekaran
S. Kumaresan
SJ Brickner
TA Olszak
V Arjunan
V Arjunan
V Krishnakumar
V Krishnakumar
VM Geskin
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Theoretical investigation of phenazine derivatives by using ab initio calculations
Author
A Datta
A Nansathit
+34 more
A Nijamudheen
AK Jissy
AK Jissy
AM Panagopoulos
C Darby
CM Rohlfing
FJ Luque
G Gece
GA Carter
GS Byng
JA Kitchen
JM Turner
JP Dirlam
JR Cheeseman
K Wozniak
M Feng
M González
M McDonald
M Patel
M. Karakaya
M. Yildiz
ML Edwards
N Okulik
N Ozdemir
P Corona
P Politzer
R Ditchfield
S Nakaike
SA Abraham
SM Delaney
TA Keith
TFC Chin-A-Woeng
Y Zhao
Y Zhao
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Boron carbide nanoclusters as H2 and N2 gases nanosensors: theoretical investigation
Author
A Ahmadi
A Ahmadi
+41 more
A Datta
A Ektarawong
A Kaczmarek
A Reed
AK Jissy
AK Jissy
F Baletto
F. Fallahpour
H Chang
H Woolf
HW Kroto
J Alper
J Beheshtian
J Beheshtian
J Beheshtian
J Beheshtian
L Schlapbach
M Contreras
M Schmidt
M. Nouraliei
MHF Sluiter
N O’Boyle
NL Rosi
NS Venkataramanan
P Politzer
PO Krasnov
Q Sun
R StrÖbel
RD Cortight
RT Paine
S Tetasang
S Zhuiykov
S. Soleimani Gorgani
T Oku
TC Dinadayalane
TC Dinadayalane
TC Dinadayalane
TC Dinadayalene
V Domnich
VL Solozhenko
VV Struzhkin
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Inductive effect of methyl group in a series of methylated indoles: A graph theoretical analysis in the light of density functional theory and correlation with experimental charge transfer transition energies
Author
A Gupta
A Nijamudheen
+42 more
A Sreitwieser Jr
AD Becke
AK Jissy
AK Jissy
AMIT S TIWARY
AS Tiwary
AS Tiwary
ASOK K MUKHERJEE
BJ McClelland
BS Jursic
BT Webber
C Ghosh
C Lee
CA Coulson
D Hagebaum-Reignier
D Jose
E Hückel
GG Hall
J Aihara
JK Sarkar
JR Dias
JR Dias
JR Dias
JR Dias
JR Dias
JR Dias
JR Platt
K Datta
K Srinivasu
KK Datta
MJ Frisch
MJ Frisch
NK Jena
P Hohenberg
R Foster
RS Mulliken
RS Mulliken
S Ulam
T Mistri
TA Koopmans
W Kohn
Y Zhao
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
DFT study of adenine–cytosine mismatch in quaternary systems involving DNA bases
Author
A Ranganathan
AE Reed
+30 more
AK Jissy
C Fonseca Guerra
CDM Churchilla
E Espinosa
ED Glendening
F Biegler König
H Karabıyık
Hamid Reza Masoodi
HR Masoodi
I Rozas
JD Watson
KE Riley
KM Guckian
MF Goodman
MJ Frisch
OO Brovarets’
OO Brovarets’
OO Brovarets’
RFW Bader
SF Boys
Sotoodeh Bagheri
T Lu
TS Koritsanszky
TY Nikolaienko
VH Harris
VI Danilov
W Humphrey
W Wang
Y Zhao
Zahra Anvari
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Quantum Chemical Approaches in Modeling the Structure of DNA Quadruplexes and Their Interaction with Metal Ions and Small Molecules
Author
A Ambrus
A De Cian
+119 more
A De Cian
A Paul
A. Warshel
AD Becke
AD Becke
AK Jain
AK Jissy
AK Jissy
AK Jissy
AK Subramanian
B Juskowiak
B Okumus
C Fonseca Guerra
C Fonseca Guerra
C Lee
C Schlachter
CB Harley
CC Hardin
CJ Lech
CM Olsen
D Sun
D Yang
D-L Ma
D-L Ma
D. Monchaud
DA Pearlman
da Silva M Webba
E Gavathiotis
EF Pettersen
EH Clay
F Meng
G.W Collie
GN Parkinson
H Chen
H Liu
I Rozas
I Tarkanyi
J Dai
J Gu
J Gu
J Li
J Li
J Novotny
J Szolomájer
J Šponer
J Šponer
J Šponer
J Šponer
J-Q Hou
J-Q Hou
JA McCammon
JE Redman
JL Huppert
JM Nicoludis
JR Williamson
JW Hehre
JY Lee
KE Riley
KL Rudolph
LV Dubey
M Adrian
M Cavallari
M Cossi
M Duchler
M Kaushik
M Meyer
M Meyer
M Meyer
M Von Arnim
M Vorlíčková
M-H Li
MA Read
MM Ilchenko
N Kumar
N Špačková
NH Campbell
O Acevedo
O Vahtras
P Akhshi
P Banáš
P Deepa
P Murat
PA Holt
R Ahlrichs
R Ferreira
R Palchaudhuri
R Trotta
RA Kendall
RFW Bader
S Agrawal
S Alcaro
S Balasubramanian
S Burge
S Chowdhury
S Haider
S Mezzache
S Miertus
S Millevoi
S Neidle
S Neidle
S Schlund
SF Boys
SLB König
T van Mourik
TM Bryan
TVT Le
VN Zozulya
VV Negrutska
WD Cornell
X Ji
X Tian
Y Hua
Y Wang
Y Xu
Y Xu
Y Zhao
Y Zhao
Y Zhao
Y Zhao
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Molecular Structures, Relative Stability, and Proton Affinities of Nucleotides: Broad View and Novel Findings
Author
A Ebrahimi
A Hocquet
+95 more
A Hocquet
A Hocquet
A Liguori
AD Becke
AK Jissy
AW Francis
C Cao
C Colominas
C Giovangelle
C Lee
CD Mol
CK Chu
D Cremer
D Svozil
D Řeha
DS Sapse
F Boussicault
F Greco
GV Palamarchuk
GV Palamarchuk
H-T Lee
HN Lalitha
HR Drew
J Florián
J Šponer
J Šponer
J Šponer
J Šponer
K Grzeskowiak
KB Green-Church
KB Green-Church
KN Trueblood
L Di Donna
L Gorb
L Gorb
L Gorb
M Cossi
M Liu
M Lukin
M Meot-Ner
M Sundaralingam
M Sundaralingam
M-P Gaigeot
MA Kurinovich
MA Kurinovich
MD Frank-Kamenetskii
MS Wilson
N Foloppe
N Foloppe
N Leulliot
N Leulliot
N Spacková
NC Gonnella
O Isayev
O Jardetsky
O V Shishkin
O V Shishkin
O V Shishkin
OV Shishkin
OV Shishkin
OV Shishkin
OV Shishkin
OV Shishkin
OV Shishkin
OV Shishkin
P Hobza
P Slavícek
PJ Berti
PJ O
PLA Popelier
PO Lowdin
R Bonaccorsi
R Cammi
R Rios-Font
RA McClelland
RD Brown
RG Parr
RSR Sinden
S Loverix
S Miertuš
S Neidle
S Pan
S-F Qi
SA Kennedy
SG Lias
SM Hecht
SP Samijlenko
T Sato
U Koch
W Saenger
X-Y Chen
Y Podolyan
YP Yurenko
YP Yurenko
YV. Zefirov
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref