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18 research outputs found
1,3-Dipolar Addition of Phenylazide to the Carbon−Carbon Double Bond: An ab Initio Study
Author
Jasna J. Klicić
Richard A. Friesner
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Accurate Prediction of Acidity Constants in Aqueous Solution via Density Functional Theory and Self-Consistent Reaction Field Methods
Author
Jasna J. Klicić
Richard A. Friesner
Shi-Yi Liu
Wayne C. Guida
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Table 5: Predicted pKa values for compound 1
Author
Casasnovas
Eckert
+27 more
Frisch
Govender
Ho
Ho
Ho
Jensen
Jensen
Juranić
Klamt
Klicić
Kromann
Li
Li
Marenich
Morgenthaler
O’Boyle
Rayne
Sastre
Schmidt
Settimo
Seybold
Steinmann
Stewart
Stewart
Toth
Ugur
Vainio
Publication venue
'PeerJ'
Publication date
Field of study
No full text
Crossref
Quantum chemical pKa prediction for complex organic molecules
Author
Bochevarov
Bochevarov
+27 more
Bryantsev
Casasnovas
Eckert
Ferreira
Florence
Fraczkiewicz
Guasch
Haworth
Ho
Ho
Jang
Jang
Jia
Keša
Khalili
Klicić
Liptak
Liptak
Mirzahosseini
Parchment
Rebollar-Zepeda
Seyda
Shelley
Szakács
Thapa
Thapa
Varughese
Publication venue
'Wiley'
Publication date
Field of study
No full text
Crossref
Accurate p K
Author
Becke
Black
+34 more
Bryantsev
Cossi
Cramer
Curtiss
da Silva
da Silva
Gangarapu
Halgren
Hunter
Idem
Jang
Jou
Kallies
Kelly
Kim
Klicić
Lim
Liptak
Magill
Marenich
Marenich
Nagy
Pankratov
Peverati
Pliego
Rao
Rogstad
Schwabe
Schüürmann
Shao
Soriano
Tehan
Yang
Zhao
Publication venue
'Wiley'
Publication date
Field of study
No full text
Crossref
DFT, CBS-Q, W1BD and G4MP2 calculation of the proton and electron affinities, gas phase basicities and ionization energies of saturated and unsaturated carboxylic acids (C 1
Author
Bell
Benoit
+39 more
Biot
Brundle
Chang
Curtiss
Curtiss
Curtiss
Curtiss
Dam
Frisch
Gora
Holmes
Hunter
Klicić
Knowles
Liptak
Loerting
Martin
Matthews
Miller
Mohmand
Montgomery
Namazian
Namazian
National Institute of Standards and Technology (NIST)
Niessen
Pople
Rienstra-Kiracofe
Roca-Sanjuán
Sweigart
Sánchez-García
Tabrizchi
Thomas
Traeger
Watanabe
Watanabe
Wei
Wei
Zhan
Zhao
Publication venue
'Wiley'
Publication date
Field of study
No full text
Crossref
The Enantioselective Dakin-West Reaction
Author
Allinger
Amere
+56 more
Behbahani
Black
Blanchet
Blank
Brunner
Brunner
Buchanan
Cleland
Cornforth
Curran
Dakin
Dakin
Dalla-Vechia
Davie
De Jersey
Dietz
Doran
Dulla
Godfrey
Höfle
Höfle
Jarvo
Johnson
Kam
Klicić
Levene
Lewandowski
Lewin
Marinescu
Mohr
Mohr
Müller
Nair
Nakamura
Okrasa
Otake
Pan
Powers
Rondestvedt
Ruble
Seitz
Sengupta
Steglich
Steglich
Steglich
Steglich
Steglich
Steglich
Tite
Wagner
Wang
Wanka
Wennemers
Woodward
Yu
Zhao
Publication venue
'Wiley'
Publication date
Field of study
No full text
Crossref
Accurate prediction of basicity in aqueous solution with COSMO-RS
Author
Ahlrichs
Ahlrichs
+75 more
Albert
Andonovski
Andzelm
Bartberger
Becke
Brinck
Byun
Chen
Chen
Chipman
Cramer
Cramer
da Silva
da Silva
Eckert
Eckert
Eichkorn
Figueirido
Gao
Guissani
Himo
Jang
Jayaram
Jia
Kallies
Kawata
Kawata
Klamt
Klamt
Klamt
Klamt
Klamt
Klamt
Klamt
Klicić
Kovaceviae
Kubicki
Kubicki
Lamarche
Lee
Lee
Li
Li
Lim
Liptak
Maksiae
Marten
Morgantini
Perdew
Peräkylä
Peräkylä
Peräkylä
Pliego
Rashin
Richardson
Rullmann
Sakurai
Sato
Sato
Schäfer
Schüürmann
Schüürmann
Schüürmann
Shapley
Silla
Tanaka
Tawa
Topol
Topol
Topol
Toth
Wiberg
Williams
Zhan
Zhou
Publication venue
'Wiley'
Publication date
01/01/2005
Field of study
No full text
Crossref
The Enantioselective Dakin-West Reaction
Author
Allinger
Amere
+56 more
Behbahani
Black
Blanchet
Blank
Brunner
Brunner
Buchanan
Cleland
Cornforth
Curran
Dakin
Dakin
Dalla-Vechia
Davie
De Jersey
Dietz
Doran
Dulla
Godfrey
Höfle
Höfle
Jarvo
Johnson
Kam
Klicić
Levene
Lewandowski
Lewin
Marinescu
Mohr
Mohr
Müller
Nair
Nakamura
Okrasa
Otake
Pan
Powers
Rondestvedt
Ruble
Seitz
Sengupta
Steglich
Steglich
Steglich
Steglich
Steglich
Steglich
Tite
Wagner
Wang
Wanka
Wennemers
Woodward
Yu
Zhao
Publication venue
'Wiley'
Publication date
Field of study
No full text
Crossref
In silico design of novel proton-pump inhibitors with reduced adverse effects
Author
A Wiener
C Durand
+32 more
C Grüber
C Martín Argila de
CA Lipinski
CY Chen
D Wishart
D Wu
DJ Hetzel
DS Wishart
E Lim
E Sarzynski
F Zhu
G Landrum
G Polimeni
GR Bickerton
GT Balogh
H Song
HA Bowlby
J Ahmed
JC Shelley
JJ Klicić
JL Reymond
L Olbe
L Ruddigkeit
L Settimo
M Kanehisa
M Rupp
S Tian
S Vellay
T Hagiwara
V Law
W Liu
WP Walters
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
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