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23 research outputs found
Analysis of the Interactions Taking Place in the Recognition Site of a Bimetallic Mg(II)−Zn(II) Enzyme, Isopentenyl Diphosphate Isomerase. A Parallel Quantum-Chemical and Polarizable Molecular Mechanics Study
Author
Antony J.
Axilrod B. M.
+72 more
Bash H.
Becke A.
Becke A. D.
Becke A. D.
Bennett L.
Boys S. F.
Caldwell J. W.
Cammi R.
Carfi A.
Claverie P.
Concha N. O.
Cubero E.
de Courcy B.
de Courcy B.
De Ruyck J.
Dehez F.
Dunning T. H.
Evangelakis G. A.
Faerman C. H.
Foret J.
Frisch M. J.
Garmer D. R.
Garmer D. R.
Gresh N.
Gresh N.
Gresh N.
Gresh N.
Gresh N.
Gresh N.
Gresh N.
Gresh N.
Gresh N.
Gresh N.
Grimme S.
Grimme S.
Ho M.-H.
Hobza P.
Hobza P.
Jenkins L. M. M.
Jurecka P.
Langlet J.
Ledecq M.
Lee C.
Ma J. C.
Marom N.
Monkkonen H.
Perdew J. W.
Perdew J. W.
Piquemal J. P.
Piquemal J.-P.
Pople J. A.
Pullman A.
Pullman A.
Rogalewicz F.
Rohdich F.
Rohmer M.
Roux C.
Schmidt M. W.
Silman I.
Silvi B.
Sousa S. F.
Sousa S. F.
Sousa S. F.
Sponer J.
Stevens W. J.
Stevens W. J.
Tiraboschi G.
Tiraboschi G.
Tiraboschi G.
Vigné-Maeder F.
Wouters J.
Zhang Y.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
Full text link
Crossref
Theoretical Study of Hydroxylated and Dehydroxylated Surfaces of a Cristobalite Model of Silica
Author
F. Vigné-Maeder
P. Sautet
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
New Insights in adsorption and dehydrogenation of cyclohexene on Pt(111) and ordered PtnSn/Pt(111) surface alloys: Experiment and Theory
Author
Becker C.
Breitbach J.
+3 more
Delbecq F.
Vigné-Maeder F.
Wandelt K.
Publication venue
'American Chemical Society (ACS)'
Publication date
01/01/2008
Field of study
No full text
HAL AMU
HAL Descartes
Hal-Diderot
Powder Neutron and X-ray Diffraction Studies of Benzene Adsorbed in Zeolite ZSM-5
Author
Bushnell-Wye G.
Cockcroft J. K.
+14 more
Fitch A. N.
Hewat A. W.
Mentzen B. F.
Pope C. G.
Rietveld H. M.
Sacerdote-Peronnet M.
Snurr R. Q.
Talu O.
Taylor J. C.
Taylor J. C.
Van Koningsveld H.
Van Koningsveld H.
Van Koningsveld H.
Vigné-Maeder F.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
The Calculation of Intermolecular Potential Energy Surfaces
Author
A Dalgarno
A Dalgarno
+42 more
A Pullman
A Stone
A Stone
A Stone
A Stone
AD Buckingham
AD Buckingham
AJ Stone
AJ Stone
C Douketis
DC Clary
DC Clary
DJ Nesbitt
DJ Nesbitt
DL Cooper
F Vigné-Maeder
F Visser
F Visser
F Visser
G Hall
GJ Hurst
HB Casimir
IC Hayes
IC Hayes
JA Pople
JF Rico
JH Lenthe
K Szalewicz
KT Tang
PE Wormer
PJ Knowles
R Bartlett
RD Amos
S Kita
SF Boys
SL Price
SL Price
SV Oneil
W Rijks
W Rijks
WA Sokalski
YS Kim
Publication venue
'Springer Science and Business Media LLC'
Publication date
01/01/1990
Field of study
No full text
Crossref
Quasi-equilibrium adsorption gravimetry of water on MFI- and ‘FER’-type zeolites and on an AFI-type aluminophosphate
Author
A. Ison
A. Jentys
+31 more
A. Jentys
C. S. Blackwell
D. M. Ruthven
Dr. Goldfarb
E. M. Flanigen
F. Rouquerol
F. Vigné-Maeder
G. T. Kokotailo
H. Stach
H. Thamm
J. L. Guth
J. L. Schlenker
J. Rouquerol
J. Rouquerol
J. Rouquerol
J. Rouquerol
J. Rouquerol
M. Hunger
N. J. Tapp
N. Pellenq
P. J. Barrie
P. J. M. Carrott
P. L. Llewellyn
P. Llewellyn
R. M. Barrer
S. G. Hill
S. T. Wilson
U. Lohse
U. Müller
W. M. Meier
Y. Grillet
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Analytical Estimate of the Entering Probability of Molecules into Crystalline Nanoporous Materials
Author
Ahunbay M. G.
Andreas Schüring
+34 more
Arya G.
Auerbach S. M.
Barrer R. M.
Bates S. P.
Batista E. R.
Beerdsen E.
Corma A.
Demontis P.
Demontis P.
Ford D. M.
Fritzsche S.
Groβ A.
Gulín-González J.
Jentys A.
Jentys A.
Jobic H.
Keil F. J.
Kortunov P.
Kočiřík M.
Kärger J.
Kärger J.
Kärger J.
Kärger J.
Martin M. G.
Newsome D. A.
Schüring A.
Schüring A.
Schüring A.
Sholl D. S.
Simon J.-M.
Takaba H.
Vigné-Maeder F.
Zheng S. R.
Zikánovà A.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
New Insights in Adsorption and Dehydrogenation of Cyclohexene on Pt(111) and Ordered Pt−Sn Surface Alloys: Experiment and Theory
Author
Allinger N. L.
Allinger N. L.
+42 more
Allinger N. L.
Anet F. A. L.
Anet F. A. L.
Anet F. A. L.
Becker C.
Breitbach J.
Bussell M. E.
Christmann K.
Conrad Becker
Delbecq F.
Fabienne Vigné-Maeder
Françoise Delbecq
Geise H. J.
Gland J. L.
Henkelman G.
Henn F. C.
Hugenschmidt M. B.
Jürgen Breitbach
Klaus Wandelt
Kresse G.
Kresse G.
Kresse G.
Kresse G.
Laane J.
Lamont C. L. A.
Lehwald S.
Loffreda D.
Morikawa Y.
Morin C.
Paffett M. T.
Perdew J. P.
Redhead P. A.
Rivera-Gaines V. E.
Rodriguez J. A.
Saebø S.
Saeys M.
Saeys M.
Saeys M.
Sharpen L. H.
Shishkina S. V.
Tsai Y.-L.
Xu C.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Quantum Mechanical ab Initio Characterization of a Simple Periodic Model of the Silica Surface
Author
Alberti A.
Aray Y.
+46 more
Bader R. F. W.
Becke A. D.
Becke A. D.
Catlow C. R.
Civalleri B.
Civalleri B.
Civalleri B.
Civalleri B.
Dovesi R.
Dovesi R.
Engelhardt G.
Frisch M. J.
Fubini B.
Gale J. D.
Garrone E.
Gatti C.
Gatti C.
Gottardi G.
Hill J.-R.
Kustov L. M.
Lee C.
Lindberg B.
Meier W. M.
Moravetski V.
Oliver S.
Orlando R.
Perdew J.
Perdew J. P.
Pisani C.
Pisani C.
Pisani C.
Pisani C.
Press W. H.
Sauer J.
Schröder K.-P.
Senchenya I. N.
Sierka M.
Sindorf D. W.
Smith J. V.
Taylor W. H.
Towler M. D.
Ugliengo P.
Ugliengo P.
Vigné-Maeder F.
Vosko S. H.
Zhuravlev L. T.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Structure of Isolated Molybdenum(VI) and Molybdenum(IV) Oxide Species on Silica: Periodic and Cluster DFT Studies
Author
Andrae D.
Anpo M.
+68 more
Bañares M. A.
Ceresoli D.
Chagarov E
Chempath S.
Chempath S.
Chuang I.-S.
Dapprich S.
De Boer M.
Dennington R.
Desikan A. N.
Frisch M. J.
Gregoriades L. J.
Guo C. S.
Hamraoui K.
Hamraoui K.
Handzlik J.
Handzlik J.
Handzlik J.
Handzlik J.
Handzlik J.
Handzlik J.
Hay P. J.
Hu H.
Iarlori S.
Iijima K.
Iizuka Y.
Iorns T. V.
Iwasawa Y
Jan Ogonowski
Jarosław Handzlik
Kresse G.
Kresse G.
Kresse G.
Kresse G.
Lee E. L.
Lee E. L.
Liu T.
Louis C.
Ma Q.
Mian S. A.
Monkhorst H. J.
Mortensen J. J.
Neikirk D. L.
Ohler N.
Ohler N.
Ohler N.
Ono T.
Peng C.
Perdew J. P.
Radhakrishnan R.
Roder A.
Schultz N. E.
Sindorf D. W.
Sojka Z.
Solans-Monfort X.
Takenaka S.
Thomassen H.
Tian H.
Tielens F.
Vigné-Maeder F.
Vikulov K. A.
Wachs I. E.
Wadt W. R.
Wang X.
Weigend F.
Wright A. F.
Yang J.
Zhang W.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
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