Related references
Note: Only part of the references are listed.Density, structure, and dynamics of water: The effect of van der Waals interactions
Jue Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
The Thiolase Reaction Mechanism: The Importance of Asn316 and His348 for Stabilizing the Enolate Intermediate of the Claisen Condensation
Gitte Merilainen et al.
BIOCHEMISTRY (2009)
Toward a Practical Method for Adaptive QM/MM Simulations
Rosa E. Bulo et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Hydrogen Production by the Naked Active Site of the Di-iron Hydrogenases in Water
Federico Zipoli et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Isobaric-Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
Jochen Schmidt et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Evaluating Boundary Dependent Errors in QM/MM Simulations
Ivan Solt et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
A Gentle Stochastic Thermostat for Molecular Dynamics
Ben Leimkuhler et al.
JOURNAL OF STATISTICAL PHYSICS (2009)
Hybrid atomistic simulation methods for materials systems
N. Bernstein et al.
REPORTS ON PROGRESS IN PHYSICS (2009)
Low-speed fracture instabilities in a brittle crystal
J. R. Kermode et al.
NATURE (2008)
Simulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid state
Hao Hu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations
Andreas Heyden et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Canonical sampling through velocity rescaling
Giovanni Bussi et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Multiscale modeling of two-dimensional contacts
B. Q. Luan et al.
PHYSICAL REVIEW E (2006)
An efficient linear-scaling electrostatic coupling for treating periodic boundary conditions in QM/MM simulations
Teodoro Laino et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Hydrogen bonding in liquid water: An ab initio QM/MM MD simulation study
D Xenides et al.
JOURNAL OF MOLECULAR LIQUIDS (2006)
Structure and ultrafast dynamics of liquid water: A quantum mechanics/molecular mechanics molecular dynamics simulations study
D Xenides et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele et al.
COMPUTER PHYSICS COMMUNICATIONS (2005)
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
J VandeVondele et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Learn on the fly:: A hybrid classical and quantum-mechanical molecular dynamics simulation -: art. no. 175503
G Csányi et al.
PHYSICAL REVIEW LETTERS (2004)
Fast QM/MM method and its application to molecular systems
L Walewski et al.
CHEMICAL PHYSICS LETTERS (2004)
Influence of DNA structure on the reactivity of the guanine radical cation
FL Gervasio et al.
CHEMISTRY-A EUROPEAN JOURNAL (2004)
Catalytic strategy of S-adenosyl-L-homocysteine hydrolase:: Transition-state stabilization and the avoidance of abortive reactions
XD Yang et al.
BIOCHEMISTRY (2003)
A coupled atomistic/continuum model of defects in solids
LE Shilkrot et al.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS (2002)
A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations
A Laio et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
ONIOM-XS: an extension of the ONIOM method for molecular simulation in condensed phase
T Kerdcharoen et al.
CHEMICAL PHYSICS LETTERS (2002)
Molecular dynamics simulations of Ca2+ in water:: Comparison of a classical simulation including three-body corrections and Born-Oppenheimer ab initio and density functional theory quantum mechanical/molecular mechanics simulations
CF Schwenk et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Share Paper
