Solvation and ionisation of alkali metals in liquid ammonia: a path integral Monte Carlo study
M MARCHI, M SPRIK, ML KLEIN
– Journal of Physics: Condensed Matter
(1999)
2,
5833
(DOI: 10.1088/0953-8984/2/26/021)
Pressure Effects on Hydrogen Bonding in the Disordered Phase of Solid HBr
T Ikeda, M Sprik, K Terakura, M Parrinello
– Physical Review Letters
(1998)
81,
4416
(DOI: 10.1103/physrevlett.81.4416)
Free energy from constrained molecular dynamics
M Sprik, G Ciccotti
– Journal of Chemical Physics
(1998)
109,
7737
(DOI: 10.1063/1.477419)
Ab initio molecular dynamics study of the reaction of water with formaldehyde in sulfuric acid solution
EJ Meijer, M Sprik
– Journal of the American Chemical Society
(1998)
120,
6345
(DOI: 10.1021/ja972935u)
A Density Functional Study of the Addition of Water to SO3 in the Gas Phase and in Aqueous Solution
EJ Meijer, M Sprik
– Journal of Physical Chemistry A
(1998)
102,
2893
(DOI: 10.1021/jp972146z)
Living polymers - Ab initio molecular dynamics study of the initiation step in the polymerization of isoprene induced by ethyl lithium
U Rothlisberger, M Sprik, ML Klein
– Journal of the Chemical Society, Faraday Transactions
(1998)
94,
501
(DOI: 10.1039/a707860i)
General discussion
MS Child, GR Darling, GJ Kroes, DG Truhlar, JC Light, DA McCormack, DJ Tozer, DC Clary, DM Bird, JZH Zhang, S Holloway, PR Taylor, M Persson, BE Jackson, JB Anderson, JM Bowman, DL Thompson, JT Hynes, MV Basilevsky, D Chandler, M Sprik, K Morokuma, PG Bolhuis, AS Al-Halabi, B Hammer, ER Davidson, JC Tully, TJ Martinez, IH Hillier, RJ Meier, KJ Schulten, A Kuppermann
– FARADAY DISCUSSIONS
(1998)
110,
347
Coordination numbers as reaction coordinates in constrained molecular dynamics
M Sprik
– Faraday Discussions
(1998)
110,
437
(DOI: 10.1039/a801517a)
General discussion
DG Truhlar, WL Jorgensen, MT Nguyen, JB Anderson, D Chandler, S Hammes-Schiffer, PG Bolhuis, IH Hillier, C Dellago, JNL Connor, MV Basilevsky, JC Tully, JM Bowman, EM Goldfield, G Katz, TJ Martinez, W Jakubetz, HW Schranz, KJ Schulten, M Sprik, GC Schatz, JT Hynes, IH Williams, PR Taylor, CS Verma, A Lagana, K Morokuma, C Trindle, HF Schaefer, NA Burton, L Blancafort
– FARADAY DISCUSSIONS
(1998)
110,
477
Molecular dynamics studies of the electrostatics of micellar interfaces using a polarizable model.
JC Shelley, M Sprik, ML Klein
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(1997)
214,
92
The structure of the surfactant-water interface for sodium octanoate micelles: A molecular dynamics study using polarizable models.
JC Shelley, M Sprik, ML Klein
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(1997)
214,
46
Density Functional Theory-Based Molecular Dynamics Simulation of Acid-Catalyzed Chemical Reactions in Liquid Trioxane
A Curioni, M Sprik, W Andreoni, H Schiffer, J Hutter, M Parrinello
– Journal of the American Chemical Society
(1997)
119,
7218
(DOI: 10.1021/ja970935o)
Ab initio molecular dynamics of ion solvation. The case of Be2+ in water
D Marx, M Sprik, M Parrinello
– Chemical Physics Letters
(1997)
273,
360
Structure of Solid Poly(tetrafluoroethylene): A Computer Simulation Study of Chain Orientational, Translational, and Conformational Disorder
M Sprik, U Rothlisberger, ML Klein
– The Journal of Physical Chemistry B
(1997)
101,
2745
(DOI: 10.1021/jp963333k)
Intermolecular interactions and the nature of orientational ordering in the solid fullerenes C60 and C70
A CHENG, M KLEIN, M PARRINELLO, M SPRIK
– Philosophical Transactions of the Royal Society of London. Series A: Physical and Engineering Sciences
(1997)
341,
327
(DOI: 10.1098/rsta.1992.0105)
Ab initio molecular dynamics simulation of condensed molecular systems
M Sprik
– ELECTRICAL AND RELATED PROPERTIES OF ORGANIC SOLIDS
(1997)
24,
395
A density-functional study of the intermolecular interactions of benzene
EJ Meijer, M Sprik
– The Journal of Chemical Physics
(1996)
105,
8684
(DOI: 10.1063/1.472649)
Ab initio molecular dynamics simulation of liquid water: Comparison three gradient-corrected density functionals
M Sprik, J Hutter, M Parrinello
– Journal of Chemical Physics
(1996)
105,
1142
(DOI: 10.1063/1.471957)
The torsional potential of perfluoro n-alkanes: A density functional study
U Rothlisberger, K Laasonen, ML Klein, M Sprik
– Journal of Chemical Physics
(1996)
104,
3692
(DOI: 10.1063/1.471023)
Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water
M Tuckerman, M Sprik, M Parrinello
– FEMTOCHEMISTRY
(1996)
578