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6 research outputs found

Theoretical description of bonding in cis-W(CO)4(piperidine)2 and its dimer

Author: A Becke
A Michalak
A Michalak
C Elschenbroich
C Fonesca Geurra
E Cariati
EI Solomon
EI Solomon
EJ Baerends
F Pruchnik
FA Cotton
FA Cotton
G Frenking
G Velde te
H Werner
J Chatt
JE Ellis
JG Snijders
JG Snijders
JP Perdew
JP Perdew
L Mond
M Mitoraj
M Mitoraj
M Mitoraj
M Mitoraj
M Mitoraj
M Zhou
MJS Dewar
P Braunstein
PM Boerrigter
R Davidson
RF Nalewajski
RF Nalewajski
RF Nalewajski
RF Nalewajski
RF Nalewajski
RF Nalewajski
SW Ragsdale
T Ziegler
T Ziegler
T Ziegler
T Ziegler
T Ziegler
Publication venue: 'Springer Science and Business Media LLC'
Publication date
Field of study

Applications of natural orbitals for chemical valence in a description of bonding in conjugated molecules

Author: A Becke
AE Reed
Artur Michalak
AW Ehlers
C Edmiston
C Edmiston
C Fonesca Geurra
DO Hughes
DW Rogers
DW Rogers
EJ Baerends
FL Hirshfeld
G TeVelde
G TeVelde
GB Kistiakowsky
H Kollmar
I Fernández
I Mayer
J Chatt
JB Conant
JB Conn
JP Perdew
JP Perdew
K Exner
K Wiberg
L Versluis
LC Pauling
LC Pauling
LS Bartell
M Mitoraj
M Mitoraj
M Mitoraj
M Mitoraj
M Smith
Mariusz Mitoraj
MD Wodrich
MJS Dewar
MJS Dewar
MS Gopinathan
PD Jarowski
PM Boerrigter
PO Löwdin
RF Nalewajski
RF Nalewajski
RF Nalewajski
RF Nalewajski
RF Nalewajski
RF Nalewajski
RF Nalewajski
RG Parr
RS Mulliken
S Dapprich
S Gronert
S Gronert
SF Boys
Publication venue: 'Springer Science and Business Media LLC'
Publication date
Field of study

ETS-NOCV description of σ-hole bonding

Author: A Becke
A Hesselmann
A Michalak
AC Legon
AC Legon
Artur Michalak
C Fonesca Geurra
G Velde te
J Chen
JE Bene Del
JP Perdew
JS Murray
JS Murray
JS Murray
JS Murray
JS Murray
JS Murray
JS Murray
JS Murray
Karol Dyduch
KE Riley
KE Riley
KE Riley
M Erdѐlyi
M Mitoraj
M Mitoraj
Mariusz P. Mitoraj
MJ Hennemann
N Ramasubbu
O Hassel
O Hassel
P Auffinger
P Metrangolo
P Metrangolo
P Politzer
P Politzer
P Politzer
P Politzer
P Politzer
P Politzer
P Politzer
R Bertania
R Kurczab
S Grabowski
S Grabowski
S Grimme
T Brinck
T Clark
T Ziegler
WA Sokalski
ZP Shields
Publication venue: 'Springer Science and Business Media LLC'
Publication date
Field of study

Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV)

Author: A Becke
A Michalak
A Michalak
AB Prescott
AC Legon
AC Legon
Artur Michalak
C Fonesca Geurra
EJ Baerends
EJ Baerends
F Guthrie
G Velde te
G Velde te
HA Benesi
JP Perdew
JS Murray
KE Riley
KE Riley
M Mitoraj
M Mitoraj
M Mitoraj
M Mitoraj
M Mitoraj
M Mitoraj
M Srebro
M Srebro
Mariusz P. Mitoraj
MG Babashkina
MG Chudzinski
MP Mitoraj
O Hassel
O Hassel
P Auffinger
P Hobza
P Metrangolo
P Politzer
R Bertania
R Kurczab
R Tonner
R Tonner
R Tonner
RF Nalewajski
RF Nalewajski
RF Nalewajski
RF Nalewajski
RF Nalewajski
RF Nalewajski
RM Keefer
RS Mulliken
S Grabowski
S Grabowski
S Grimme
SK Kim
SM Walter
T Brinck
T Clark
T Ziegler
Publication venue: 'Springer Science and Business Media LLC'
Publication date
Field of study

DFT Studies on the Copolymerization of α-Olefins with Polar Monomers: Comonomer Binding by Nickel- and Palladium-Based Catalysts with Brookhart and Grubbs Ligands

Author: Aaltonen P.
Aaltonen P.
Aaltonen P.
Alt H. G.
Angermund K.
Arlman E. J.
Baerends E. J.
Becke A.
Boerrigter P. M.
Boffa L. S.
Boffa L. S.
Boffa L. S.
Brintzinger H. H.
Chan M.
Chung T. C.
Chung T. C.
Chung T. C.
Chung T. C.
Chung T. C.
Coates G. W.
Collins S.
Coose P.
Correia S. G.
Deng L.
Deng L.
Deng L.
Doak K. W.
Elia C. N.
Fonesca Geurra C.
Froese R. D. J.
Functional Polymers
Hakala K.
Ihara E.
Ittel S. D.
Johnson L. K.
Johnson L. K.
Kaminsky W.
Kesti M. R.
Killian C. M.
Klabunde U.
Krijn J.
Li Y.
Margl P.
Marques M. M.
Marques M. M.
Mashima K.
McKnight A. L.
Mecking S.
Metalorganic Catalysts
Michalak A.
Michalak A.
Musaev D. G.
Musaev D. G.
Natta G.
Natta G.
Perdew J. P.
Perdew J. P.
Purgett M. D.
Purgett M. D.
Purgett M. D.
Rappe A. K.
Resconi L.
Sinn H.
Sinn H.
Snijders J. G.
Snijders J. G.
Snijders J. G.
Svejda S. A.
Tempel D. J.
Velde G.
Vernoijs P.
Versluis L.
Vogl O.
Vogl O.
Wang C.
Wild F. R. W. P.
Wilén C.-E.
Woo T. K.
Yamashita M.
Yasuda H.
Yasuda H.
Yasuda H.
Younkin T. R.
Ziegler K.
Ziegler K.
Ziegler T.
Ziegler T.
Publication venue: 'American Chemical Society (ACS)'
Publication date
Field of study

Theoretical Modeling of Ethylene Insertion by Nickel Iminophosphonamide and Amidinate Complexes

Author: Arikan B.
Arjunan P.
Baerends E. J.
Becke A.
Beigzadeh D.
Beigzadeh D.
Beigzadeh D.
Beigzadeh D.
Bianchini C.
Boerrigter P. M.
Capacchione C.
Chai J.
Clark M.
Coates G. W.
Cotts P. M.
Deng L.
Deng L.
Fonesca Geurra C.
Galland G. B.
Gates D. P.
Genkina G. K.
Gottfried A. C.
Gottfried A. C.
Gottfried A. C.
Guan Z.
Guan Z.
Guan Z.
Guan Z.
Hadjichristidis N.
Harrison D.
Heinicke J.
Held A.
Jenkins J. C.
Johnson L. K.
Kabachnik M. I.
Kasi R. M.
Keim W.
Killian C. M.
Kitiachvili K. D.
Komon Z. J. A.
Komon Z. J. A.
Kunrath F. A.
Leatherman M. D.
Li H.
Li L.
Liu W.
Malmberg A.
Mecking S.
Michalak A.
Michalak A.
Michalak A.
Michalak A.
Michalak A.
Michalak A.
Miyashita A.
Möhring V. M.
Nele M.
Nelkenbaum E.
Nelkenbaum E.
Patil R.
Perdew J. P.
Perdew J. P.
Plentz-Meneghetti S.
Rappé A. K.
Schroeder D. L.
Schubbe R.
Shultz L. H.
Shultz L. H.
Simon L. C.
Simon L. C.
Simon L. C.
Simon L. C.
Snijders J. G.
Soares J. B. P.
Soares J. B. P.
Soares J. B. P.
Soares J. B. P.
Soares J. B. P.
Soares J. B. P.
Sperber O.
Stadler F. J.
Stapleton R. A.
Stapleton R. A.
Stapleton R. A.
Stevens J. C.
Svejda S. A.
Sworen J. C.
Tanner M. J.
te Velde G.
Tempel D. J.
TeVelde G.
Versluis L.
Walter P.
Wang J.
Woo T. K.
Woo T. K.
Yano A.
Zou H.
Publication venue: 'American Chemical Society (ACS)'
Publication date
Field of study

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