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160 research outputs found
Solvatochromic probe in molecular solvents: implicit versus explicit solvent model
Author
A Eilmes
A Eilmes
+40 more
A Klamt
A Petrone
Andrzej Eilmes
AV Marenich
AV Marenich
C Reichardt
CI Isborn
CM Isborn
DH Douma
E Cances
G Brancato
H Ma
JB Foresman
JD Chai
JE Ridley
JJP Stewart
JM Olsen
JM Olsen
M Caricato
M Caricato
M Cossi
MJ Kamlet
MJ Kamlet
MJ Kamlet
NA Murugan
NA Murugan
NL Allinger
OA Vydrov
P Jaramillo
R Improta
RL Martin
RW Taft
S Miertuš
S Sok
T Sakata
T Schwabe
T Yanai
V Barone
V Garbulo
V Manzoni
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
Get PDF
Crossref
Formation of chlorinated breakdown products during degradation of sunscreen agent, 2-ethylhexyl-4-methoxycinnamate in the presence of sodium hypochlorite
Author
A Chatterjee
A Chatterjee
+113 more
A Chatterjee
A Gackowska
A Jammoul
A Schrader
AD Becke
AD Becke
AD McLean
AJM Santos
AJM Santos
Alicja Gackowska
AS Ӧzen
AT Lebedev
AY Musa
AY Tong
B Delley
B Delley
B Delley
B Delley
B Miehlich
B Witte De
BA Wols
C Lee
C Schlecht
D Ristoiu
DL Giokas
DN Bulloch
DW Kolpin
E Barón
E Damiani
E Gomez
E Paredes
EV Rokhina
F Laturnus
F Qin
FD Lewis
FP Gasparro
G Robinet
GA Boorman
H Frank
HR Buser
I Tarazona
I Turnes
IF Strati
J Michałowicz
J Oppenheimer
J Padmanabhan
J Padmanabhan
J Padmanabhan
J Padmanabhan
Jerzy Gaca
JK Broadbent
JM Brausch
JO Straub
K Fent
K Kimura
K Solakyildirim
L Gao
L Zhou
LA MacManus-Spencer
M Altarawneh
M Bekbolet
M Butler
M Deborde
M Heneweer
M Nakajima
M Schlumpf
Maciej Przybyłek
MD Hilton
ME Balmer
MJ Frisch
MJ Frisch
MS Diaz-Cruz
MS Miranda
N Cruz De la
N Negreira
NG Simões
O Zuloaga
P Cuderman
P Gong
P Morlière
P Thanikaivelan
PL Egerton
PY Kunz
R Krishnan
R Parthasarathi
R Parthasarathi
R Rodil
R Rodil
RA Larson
RE Palma-Goyes
S Chen
S LiuY
S Miertuš
S Miertuš
S Pattanaargson
S Pattanaargson
S Ramos
S Schauder
S Zhang
S-W Nama
T Clark
T Poiger
U Hauri
U Sarkar
VA Sakkas
W Li
W Yang
Waldemar Studziński
WJ Barr
Y Feng
Y Pi
Y Yasman
Z Pan
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
Get PDF
Crossref
Molecular reactivity in solution. Modelling of the effects of the solvent and of its stochastic fluctuation on the SN2 reaction.
Author
Bianco R
Miertuš S
Persico M
Tomasi J
Publication venue
'Elsevier BV'
Publication date
01/01/1992
Field of study
No full text
Archivio della Ricerca - Università di Pisa
Chemical reactions in solution. Modelling of the delay of solvent synchronism (dielectric friction) along the reaction path of a SN2 reaction.
Author
Aguilar M
Bianco Roberto
+3 more
Miertuš S
Persico Maurizio
Tomasi Iacopo
Publication venue
'Elsevier BV'
Publication date
01/01/1993
Field of study
No full text
Archivio della Ricerca - Università di Pisa
The TLC-Bioautography as a Tool for Rapid Enzyme Inhibitors detection - A Review
Author
Al-Kaf A. G.
Barbora Legerská
+8 more
Chmelová D.
Daniela Chmelová
Ingle K. P.
Kužela L. P.
Lim S.-W.
Miroslav Ondrejovič
Ramizer M. R.
Stanislav Miertuš
Publication venue
'Informa UK Limited'
Publication date
Field of study
No full text
Crossref
Synthesis, redox properties, and basicity of substituted 1-aminoanthraquinones: spectroscopic, electrochemical, and computational studies in acetonitrile solutions
Author
A René
A. Wcisło
+33 more
AD Becke
AD Becke
AD Navas
C Lee
D. Zarzeczańska
EY Khmel’nitskaya
F Pankiewicz
J Kostrowicki
J Kostrowicki
J Kostrowicki
J Polster
J. Rak
JF Coetzee
L. Chomicz
M Cossi
M Quan
M Shamsipur
MH Wong
MJ Frisch
MW Lehmann
N El-Najjar
N Gupta
P. Niedziałkowski
R Dennington
R Ditchfield
RL Blankespoor
S Ganapathy
S Miertuš
S Miertuš
S Patai
T Ossowski
T. Ossowski
WJ Hehre
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Prediction of the p K
Author
Andzelm J.
Bachs M.
+34 more
Barone V.
Barone V.
Chipman D.
Christen H. R.
Cossi M.
Cossi M.
Cramer C. J.
Cramer C. J.
Curtiss L. A.
Curtiss L. A.
Dixon S. L.
Ford G. P.
Frisch M. J.
Hansch C.
Hilal S. H.
Klamt A.
Klamt A.
Klopman G.
Lim C.
Luque F. J.
Miertuš S.
Miertuš S.
Ochterski J. W.
Orozco M.
Ozment J. L.
Perrin D. D.
Schüürmann
Schüürmann
Schüürmann G.
Schüürmann G.
Schüürmann G.
Sotomatsu T.
Terada H.
Tomasi J.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Synthesis of cis - and trans-diisothiocyanato-bis(NHC) complexes of nickel(II) and applications in the Kumada-Corriu reaction
Author
Becke A. D.
Berding J.
+44 more
Berding J.
Böhm V. P. W.
Böhm V. P. W.
Chang X.
Clark G. R.
Clark T.
Edge M.
Ercolani C.
Glorius F. A.
Hahn F. E.
Han Y.
Han Y.
Hariharan P. C.
Hay P. J.
Hay P. J.
Hehre W. J.
Herrmann W. A.
Huynh H. V.
Huynh H. V.
Huynh H. V.
Huynh H. V.
Huynh H. V.
Huynh H. V.
Huynh H. V.
Jothibasu R.
Kim Y.-J.
Kuang S.-M.
Lee C. T.
MacDougall J. J.
MacDougall J. J.
Matsubara K.
Matsubara K.
McGuinness D. S.
Miertuš S.
Miertuš S.
Nolan S. P.
Palenik G. J.
Rassolov V. A.
Sánchez G.
Wadt W. R.
Wolf J.
Wong Y. S.
Xi Z.
Zhou Y.
Publication venue
'American Chemical Society (ACS)'
Publication date
13/09/2010
Field of study
No full text
10.1021/om100241vOrganometallics29173746-3752ORGN
Crossref
ScholarBank@NUS
DFT study of solvent effects on 3-hydroxy-2-quinoxalinecarboxylic acid tautomers
Author
H Watanabe
K Fukui
+18 more
K Hatta
L Onsager
L Rivail
M A Palafox
M H Jamróz
M J Frisch
P Frey
P V R Schleyer
P V R Schleyer
R J Hall
S Badoǧlu
S Badoǧlu
S Miertuš
S. Badoǧlu
T M Krygowski
U Erez
W Yan
Ş. Yurdakul
Publication venue
'Pleiades Publishing Ltd'
Publication date
Field of study
No full text
Crossref
Simulation of electrochemical properties of naturally occurring quinones
Author
A Fleming
A Khataee
+42 more
A Medentsev
B Huskinson
B Yang
C Xu
DG Kwabi
DP Tabor
F Fang
F Kurosaki
FM Letters
FT Hansen
H Gong
J Ding
J Heimberger
JD Hofmann
JL Bolton
JP Perdew
JR Tobias Johnsson Wass
JY Chen
K Lin
K Wedege
KM Pelzer
KO Eyong
M Liu
MD Collins
MJS Dewar
MT Huynh
N El-Najjar
P O’Brien
Q Huang
RH Thomson
RH Thomson
RJN Frandsen
S Er
S Miertuš
S Miertuš
SA Khan
SAS Mapari
SD Pineda Flores
TE Sondergaard
V Page
X Di
Y Zhao
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
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