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6 research outputs found

Insertion of isonitrile into the Mo-C bond of [MoCp2(CH3)(CNH)]+: a density functional

Author: Baerends E.J.
Calhorda M.J.
Lopes P.E.M.
Publication venue
Publication date: 01/01/2000
Field of study

The reaction of CNH with the methyl group in the transition metal complex [MoC

VU Research Portal

Towards time-dependent, non-equilibrium charge-transfer force fields

Author: A.F. Diaz
A.R. Oganov
D. Mathieu
D.G. Pettifor
G.L. Warren
J. Lowell
J. Neumann von
J.C. Tully
J.S. Reparaz
K.D. Nielson
L.S. McCarthy
M. Born
M.H. Müser
M.T. Knippenberg
Martin H. Müser
N.J. Mosey
N.J. Mosey
P. Itskowitz
P.E.M. Lopes
P.T. Mikulski
R.A. Nistor
R.A. Nistor
R.G. Parr
R.W. Gurney
S.M. Valone
S.M. Valone
S.W. Rick
T. Verstraelen
T. Verstraelen
T. Verstraelen
W.J. Mortier
Wolf B. Dapp
Publication venue: 'Springer Science and Business Media LLC'
Publication date
Field of study

The chemical hardness of molecules and the band gap of solids within charge equilibration formalisms

Author: A. Görling
A.J. Lee
A.K. Rappé
C. Zener
C.G. Zhan
D. Mathieu
D.C. Ghosh
G.L. Warren
J. Morales
J. Robles
J.P. Perdew
L.D. Landau
M. H. Müser
M.H. Müser
M.J.L. Sangster
P. Itskowitz
P.E.M. Lopes
P.M.S.A.J. Cohen
P.T. Mikulski
P.W. Ayers
R. Chelli
R. Mulliken
R.A. Marcus
R.A. Marcus
R.A. Nistor
R.A. Nistor
R.G. Parr
R.G. Parr
R.G. Pearson
S.M. Valone
S.W. Rick
S.W. Rick
T. Verstraelen
T. Verstraelen
U. Dinur
W.J. Mortier
W.J. Mortier
W.T. Yang
W.T. Yang
Publication venue: 'Springer Science and Business Media LLC'
Publication date
Field of study

Molecular dynamics approach to locally resolve elastic constants in nanocomposites and thin films: Mechanical description of solid-soft matter interphases via Young's modulus, Poisson's ratio and shear modulus

Author: A. Ghanbari
A. Ghanbarim
A.A. Gusev
A.V. Lyulin
C. Chevigny
D.N. Theodorou
D.N. Theodorou
E. Riccardi
E.T. Thostenson
Enrico Riccardi
F. Mège
F. Müller-Plathe
F. Yang
Florian Müller-Plathe
G. Bourkas
G.J. Papakonstantopoulos
G.J. Papakonstantopoulos
G.M. Odegard
G.M. Odegard
H. Eslami
H. Eslami
H. Eslami
H. Eslami
H. Höcker
J.Q. Stowe
J.T. Seitz
K. Farah
L. Yelash
M. Alaghemandi
M. Parrinello
M. Parrinello
M. Rahimi
M.A. Monclus
Michael C. Böhm
P.E.M. Lopes
P.H. Mott
S. Pfaller
S.A. Baeurle
T. Oie
T. Raaska
T.V.M. Ndoro
T.V.M. Ndoro
W.L. Jorgensen
Publication venue: 'Springer Science and Business Media LLC'
Publication date
Field of study

Na+, K+ and Tl+ hydration from QM/MM computations and MD simulations with a polarizable force field

Author: A. Grossfield
A.D. Becke
A.K. Soper
A.V. Mudring
B. Hess
B.R. Brooks
Bogdan B. Lev
C. Maurizio
D. Asthagiri
D.W. Urry
Dennis R. Salahub
E. Gouaux
E. Harder
F. Rieger
G. Lamoureux
G. Lamoureux
G. Lamoureux
G. Lamoureux
H. Hu
H. Ikeuchi
H. Krishnamurthy
H. Lin
H.L. Woodcock
H.M. Senn
I. Persson
J.C. Hermann
J.P. Mulkey
J.R. Maple
J.S. Cao
L.J. Yang
L.R. Pratt
M. Christen
M. Tanaka
M.J. Field
O. Boudker
P.E.M. Lopes
Q. Cui
S. Galvan-Arzate
S.A. Adcock
S.B. Rempe
S.Y. Noskov
Sergei Yu Noskov
T. Sato
T.W. Whitfield
T.W. Whitfield
V. Vchirawongkwin
V.A. Glezakou
W. Lameijer
Y. Marcus
Publication venue: 'Springer Science and Business Media LLC'
Publication date
Field of study

From the Explored to the Unexplored: Computer-Tailored Drug Design Attempts in the Discovery of Selective Caspase Inhibitors

Author: Abdel-Ilah L.
Abdul R. Issahaku
Ahmad K.
Amber C.
Barreyro F.J.
Berendsen H.J.C.
Bhattacharjee B.
Bhunia S.S.
Brandman R.
Böhm H.J.
Cade C.E.
Cai S.X.
Cao Q.
Caporuscio F.
Cerretti D.P.
Chothia C.
Christ F.
Clement Agoni
Colak A.
Corbeil C.R.
Cozza G.
Creagh E.M.
Das Choudhury J.
Dastmalchi S.
Drwal M.N.
Ekert P.G.
Endres M.
Fisayo A. Olotu
Flores J.
Friesner R.A.
Galluzzi L.
Goto J.
Gyrd-Hansen M.
Güner O.F.
Hajimahdi Z.
Halgren T.A.
Hardy J.A.
Hoglen N.C.
Huang J.
Johari S.
Jones G.
Jöst C.
Khan S.
Khan S.
Klopmand G.
Krishna Deepak R.N.V.
Kumalo H.M.
Kumar S.
Kumar S.P.
Kurczab R.
Langer T.
Lawal M.
Lazarova M.
Lee D.
Lee H.
Lin J.H.
Lonsdale R.
Lopes P.E.M.
Macalino S.J.Y.
Mahmoud E.S. Soliman
Malet G.
Manuscript A.
Matsuno K.
McCall K.
Mcilwain D.R.
Medina E.A.
Modeling M.
Monticelli L.
Morris G.M.
Oberholzer C.
Olotu F.
Olotu F.A.
Opeyemi S. Soremekun
Ouyang X.
Patel S.
Pavelka K.
Phillips J.C.
Pockros P.J.
Pol-Fachin L.
Poreba M.
Powers J.C.
Prieto-Martínez F.D.
Qing X.
Ransford O. Kumi
Rarey M.
Roberts B.C.
Rudolphi K.
Ruiz-Torres V.
Sadowski-Debbing K.
Salomon-ferrer R.
Sander T.
Scarpino A.
Scholz C.
Schotte P.
Schröder J.
Sharma S.
Smith A.J.T.
St-Louis M.C.
Stank A.
Sulpizi M.
Taylor R.C.
Trott O.
Van Drie J.H.
Vanommeslaeghe K.
Verma R.P.
Vilar S.
Walters J.
Wang J.
Wang Q.
Waszkowycz B.
Waszkowycz B.
Weedbrook C.
Wishart D.S.
Wolber G.
Wood D.J.
Xu G.
Yoshimori A.
Zhou D.
Zhu K.
Publication venue: 'Bentham Science Publishers Ltd.'
Publication date
Field of study

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