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45 research outputs found
DFT study of 1,3-dipolar cycloadditions of C,N-disubstituted aldonitrones to chalcones evidenced by NMR and X-ray analysis
Author
A Banerji
A Banerji
+37Â more
A Banerji
A Padwa
AD Becke
AE Reed
AK Chandra
Avijit Banerji
C Barba
C Lee
D Iannazzo
EC Magnuson
FP Cossio
GM Sheldrick
K Foltino
K Koyano
K Koyano
KBG Torssell
L Pauling
LR Domingo
LR Domingo
M Carda
MJ Frisch
Nivedita Acharjee
P Merino
P Merino
P Perez
PK Chattaraj
RG Parr
RG Parr
RG Parr
S Miertus
S Miertus
Thierry Prangé
U Chiacchio
V Barone
W Benchouk
W Yang
YL Zhang
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Local electrophilicity
Author
A Cedillo
AD Becke
+93Â more
AD Becke
AE Reed
Andrés Robles
C Cardenas
C Cárdenas
C Morell
C Morell
C Morell
CA Polanco-RamĂrez
Carlos Cárdenas
CM Breneman
CT Lee
F Heidar Zadeh
F Heidar-Zadeh
F Heidar-Zadeh
F Heidar-Zadeh
F Heidar-Zadeh
FL Hirshfeld
H Chermette
J Gázquez
JL Gázquez
JL Gázquez
JL Gázquez
JL Gázquez
JL Gázquez
JL Gázquez
JL Reed
José L. Gázquez
JP Perdew
K Kim
LR Domingo
M Berkowitz
M Franco-Perez
M Franco-PĂ©rez
M Franco-PĂ©rez
M Franco-PĂ©rez
M Franco-PĂ©rez
M Torrent-Sucarrat
Marco Franco-PĂ©rez
MJ Frisch
MM Gonzalez
P Fuentealba
P Geerlings
P Hohenberg
P PĂ©rez
Patricio Fuentealba
PJ Stephens
PK Chattaraj
PK Chattaraj
PK Chattaraj
PK Chattaraj
PK Chattaraj
PK Chattaraj
PK Chattaraj
PK Chattaraj
PK Chattaraj
PK Chattaraj
PK Chattaraj
PK Chattaraj
PW Ayers
PW Ayers
PW Ayers
PW Ayers
PW Ayers
PW Ayers
PW Ayers
PW Ayers
PW Ayers
PW Ayers
RA Miranda-Quintana
RF Nalewajski
RF Nalewajski
RG Parr
RG Parr
RG Parr
RG Parr
RG Parr
RG Parr
RG Pearson
RG Pearson
RG Pearson
RG Pearson
RG Pearson
RR Contreras
S Kullback
S Kullback
S-B Liu
V Tognetti
W Kohn
WT Yang
WT Yang
WT Yang
WT Yang
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
DFT investigation onto axial ligand effects on the TPP ligand and its manganese complexes [Mn(TPP)(O)(X)] (X=F-, Cl-, Br-)
Author
AA Recio-Despaigne
AT Maynard
+58Â more
B Basheer
B Jannik
C Catherine
C Lee
C VineetKumar
CM Davis
D Bene
D Chen
D Gust
E Serpil
F D’Souza
F Hartl
F Xin-Tian
FC Gong
G Pagona
G Paul
G Tim
IA Oskina
J Kandhadi
J Padmanabhan
L Giribabu
L Giribabu
L Giribabu
L Leherte
L Liu
L Pauling
LH Mendoza-Huizar
M Govindarajan
M Virendra
M Yu
ME El-Khouly
ML Seol
MS Masoud
OA El-Gammal
P Florian
P Politzer
P Thanikaivelan
R Kanaparthi
R Krishnan
R Parthasarathi
RFW Bader
RG Parr
RG Parr
RG Parr
RG Parr
RG Pearson
S Arun
S Tong
S Tsutomu
SJ Grabowski
SK Ghosh
SV Rao
T Ripolles-Sanchis
TA Yousef
VA Montes
W Yang
Z Jingjing
Z Yan
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Three-component coupling reaction of the C60 fullerene, indole and propargyl bromide: a theoretical study
Author
A Hirsch
AE Reed
+56Â more
B Nie
BE Evans
C Bingel
C Caron
C Gonzalez
C Gonzalez
C Lee
CJ Brabec
CJ Brabec
CZ Li
DH Ess
E Allard
E Osawa
F Li
F Wahl
GR Humphrey
HW Kroto
I Lamparth
JE Carpenter
KJ Laidler
LR Domingo
LR Domingo
LR Domingo
LR Domingo
LR Domingo
M Anafcheh
M Keshavarz-K
M Soleymani
M Soleymani
M Soleymani
M Soleymani
M Soleymani
M Soleymani
MJ Frisch
N Ikuma
NS Schneider
P Geerlings
P Jaramillo
P PĂŞrez
PJ Stephens
R Subramanian
RG Parr
RG Parr
RG Parr
RJ Sundberg
SA Siadati
SR Wilson
V Barone
VN Ivanova
W Si
W Yang
Y Matsuo
Y Matsuo
Y Matsuo
Y Zhang
Y Zhao
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
A density functional reactivity theory (DFRT) based approach to understand the interaction of cisplatin analogues with protecting agents
Author
A Cedillo
A Sarmah
+106Â more
A Sarmah
A Sarmah
AD Becke
AD Becke
AEC Korst
AEM Boelrijk
AM Lamsabhi
Amrit Sarmah
AT Maynard
B Rosenberg
BC Millar
BH Stephen
C Cárdenas
CT Lee
DJ Wilton
DL Bodenner
DL Bodenner
DP Bancroft
ER Jamieson
F Elferink
G Laurell
GA Peterson
GA Peterson
HC Harder
HH Frederick
J Raber
J Raber
J Reedijk
JA Howle
JA Mello
JC Dabrowiak
JKC Lau
JL Aull
JS Berners-Price
K Spiegel
LR Domingo
LZ Cubeddu
M Marty
M Treskes
M Yoshida
M Zeizinger
MA Fuertes
ME Palm-Espling
O Rixe
P Bagaria
P Bagaria
P Geerlings
P Jaramillo
P Jaramillo
P Perez
P PĂ©rez
P Sarmah
P Sarmah
PC Dedon
PD Dans
PJ Hay
PJ Hay
PJ Hay
PK Chattaraj
PK Chattaraj
PW Ayers
PW Ayers
R Dennington
R Ditchfield
RA Alderden
Ram Kinkar Roy
RB Weiss
RF Ozols
RG Parr
RG Parr
RG Parr
RG Parr
RG Parr
RG Parr
RG Pearson
RG Pearson
RG Pearson
RK Roy
RK Roy
RK Roy
RK Roy
RK Roy
RK Roy
RS Go
RS Mulliken
S Krishnamurty
S Saha
S Saha
S Saha
S Saha
S Saha
SB Howell
SE Sherman
Shigeta Y MatsuiT
V Murray
V Sresht
W Koch
W Yang
W Yang
W Yang
WJ Hehre
Y Jung
Y Kasherman
Y Mantri
Y Zhang
Z Chval
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Allylation of active methylene compounds with cyclic Baylis–Hillman alcohols: a DFT study
Author
A Hocquet
AD Becke
+61Â more
AD McLean
AE Reed
C Lee
C Lee
Christophe Morell
D Basavaiah
D Basavaiah
DR Roy
E Chamorro
F Bisaro
F Nazari
F Ozawa
F Vleeschouwer De
FR Ramos-Morales
G Klopman
H Chermette
H Chermette
Henry Chermette
I Ciofini
IE Charif
J Correa
J MartĂnez
J Padmanabhan
J Sanderson
JL Moncada
JS Yadav
K Manabe
K Marakchi
K Motokura
Karim Harrath
Khaled Essalah
LR Domingo
M Noji
M Rueping
M Yasuda
MJ Frisch
MT Benson
N Flores-HolguĂn
NT Patil
O Mhasni
P Fuentealba
P Geerlings
P PĂ©rez
P Salehi
PK Chattaraj
R Krishnan
R Sanz
RG Parr
RG Parr
RG Pearson
RG Pearson
RG Pearson
RG Pearson
Salima Boughdiri
T Mineva
U Jana
V Labet
W Benchouk
W Rao
W Yang
Y Kayaki
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Testing exchange–correlation functionals at fractional electron numbers
Author
A Savin
AD Becke
+55Â more
AJ Cohen
AJ Cohen
AJ Cohen
AJ Cohen
AJ Cohen
Ali Malek
Andrzej Holas
AP Gaiduk
C Almbladh
C Lee
DE Woon
Degao Peng
E Kraisler
E Lieb
ER Johnson
H Aggelen van
JC Slater
JD Chai
JP Perdew
JP Perdew
JP Perdew
JP Perdew
JP Perdew
L Kleinman
M Levy
ND Mermin
P Ayers
P Mori-Sanchez
P Mori-Sanchez
PW Ayers
PW Ayers
PW Ayers
PW Ayers
R Balawender
RA Kendall
RA Miranda-Quintana
RG Parr
RG Parr
Robert Balawender
S Parveen
SH Vosko
T Stein
T Stein
T Yanai
TH Dunning
W Yang
W Yang
W Yang
Weitao Yang
X Zheng
X Zheng
Y Imamura
Y Imamura
Y Imamura
Y Yang
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Naringenin encapsulation in β-CD and in heptakis(2,6-di-O-methyl)-β-CD:NMR, NBO and QTAIM analysis
Author
A Ghosal
A. Boufelfel
+61Â more
AA Rafati
AD Becke
AE Reed
C Felgines
C Lee
CF Matta
EE Mulvihill
F Weinhold
FW Bader
G Uccello-Barretta
H Matsuda
HB Schlegel
I Rozas
J Padmanabhan
JA Yáñez
JA Yáñez
JD Chai
K Uekama
K Wolinski
KM Al Azzam
L Liu
L Liu
L Seridi
L Seridi
L Seridi
L Seridi
L. Seridi
LJ Yang
M Karelson
M Lopez-Lazaro
M Svensson
ME Brewster
MJ Frisch
MJ Jenita
MK Khan
MP Repasky
N Issaoui
P Kolandaivel
R Arun
R Ficarra
RFW Bader
RFW Bader
RG Parr
RG Parr
RG Parr
RG Pearson
RN Singh
RR Ortiz-Andrade
S Dapprich
S Gunasekaran
S Shimpi
SJ Grabowski
SS Jambhekar
T Loftsson
U Koch
W Koch
W Ren
W Sangpheak
Y Zhao
Y Zhao
Z Zhou
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Investigation of the reactivity indices for the formation of substituted dinitroanilines and correlations to their dockings on α-tubulin of Plasmodium falciparum
Author
A Mitra
AD Becke
+47Â more
AD Becke
AT Maynard
C Calabrese
C Kalyanaraman
C Lee
Chukwuemeka Isanbor
E Nogales
F De Vleeschouwer
F O’Hara
G Colmenarejo
G Heimel
GA Jeffrey
GM Morris
GM Ullmann
H Li
Inemesit A. Udofia
J Sánchez-Márquez
JR Mulder
JS Lu
K Kowalska
KB Wiberg
LR Domingo
M Schapira
MJ Arrowood
MJ Frisch
N Eswar
NS Morrissette
Oluwakemi A. Oloba-Whenu
P Hohenberg
P PĂ©rez
PK Chattaraj
PK Chattaraj
Ponnadurai Ramasami
RG Anthony
RG Parr
RG Parr
RK Roy
Roman A. Laskowski
S Dallakyan
T Siodła
Taofeek B. Ogunbayo
TJ Stokkermans
W Humphrey
W Yang
Y Zhao
YA Duan
YM Traub-Cseko
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Regioselectivity of 1,3-dipolar cycloadditions between aryl azides and an electron-deficient alkyne through DFT reactivity descriptors
Author
A Nouri
AD Becke
+60Â more
AE Reed
AK Chandra
AK Chandra
Arezu Nouri
Azita Nouri
B Gmez
B Souad
C Della Rosa
C Lee
CN Alves
DG Williamson
E Paredes
EFV Scriven
Ehsan Zahedi
F Himo
F Mendez
H Chemouri
HB Schlegel
J Barluenga
J Geittner
J Wei
JL Gazquez
KN Houk
KN Houk
L Nyulaszi
LR Domingo
LR Domingo
LR Domingo
LR Domingo
LR Domingo
LR Domingo
LR Domingo
LR Domingo
M Regitz
M Torrent-Sucarrat
MT Nguyen
Nazli Javani Dizaji
P Geerlings
P Griess
PK Chattaraj
PK Chattaraj
PME Mancini
R Ditchfield
R Huisgen
R Huisgen
RA Firestone
RA Firestone
RG Parr
RG Parr
RG Parr
RG Pearson
S Bouacha
S Noorizadeh
SA Blair
SA Siadati
Seyed Majid Musavi
TA Koopmans
TMVD Pinho e Melo
W Kohn
W Yang
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
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