Reaction mechanism of cis-1,3-butadiene addition to the Si(100)-2x1 surface.
P. Minary and M. E. Tuckerman
J. Am. Chem. Soc. 121, 11949 (2004).
Long range interactions on wires: A reciprocal space based formalism .
P. Minary, J. A. Morrone, D. A. Yarne, G. J. Martyna, and M. E. Tuckerman
J. Chem. Phys. 121, 11949 (2004).
Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers.
R. V. Vadali, Y. Shi, S. Kumar, L. V. Kale, M. E. Tuckerman and G. J. Martyna
J. Comp. Chem. 25, 2006 (2004).
Reaction Pathway of the [4+2] Diels-Alder adduct formation on Si(100)-2x1.
P. Minary and M. E. Tuckerman,
J. Am. Chem. Soc. 126, 13920 (2004).
Long time molecular dynamics for enhanced conformational sampling in biomolecular systems .
P. Minary, G. J. Martyna and M. E. Tuckerman,
Phys. Rev. Lett. 93, 150201 (2004).
Field theoretic approach to dynamical orbital localization in ab initio molecular dynamics .
J. W. Thomas, R. Iftimie and M. E. Tuckerman,
Phys. Rev. B 69, 125105 (2004).
On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics
.
R. Iftimie, J. W. Thomas and M. E. Tuckerman,
J. Chem. Phys. 120, 2169 (2004).
Ab initio molecular dynamics calculations with simple, localized, orthonormal real-space basis sets.
Y. Liu, D. A. Yarne and M. E. Tuckerman,
Phys. Rev. B 68, 125110 (2003).
Direct evidence of an anomalous charge transport mechanism in ammonium perchlorate crystal in an ammonia-rich atmosphere from first-principles molecular dynamics.
L. Rosso and M. E. Tuckerman,
Solid State Ionics 161, 219 (2003).
A simple quantum mechanical/molecular mechanical
(QM/MM) model for methanol.
J. A. Morrone and M. E. Tuckerman,
Chem. Phys. Lett. 370, 406 (2003).
Algorithms and novel applications based on the isokinetic
ensemble. I. Biophysical and path integral molecular dynamics.
P. Minary, G. J. Martyna and M. E. Tuckerman,
J. Chem. Phys. 118, 2510 (2003).
Algorithms and novel applications based on the isokinetic
ensemble. II. Ab initio molecular dynamics.
P. Minary, G. J. Martyna and M. E. Tuckerman,
J. Chem. Phys. 118, 2527 (2003).
Molecular dynamics study of the connection between flap
closing and binding of fullerene-based inhibitors of the HIV-1
protease.
Z. Zhu, D. I. Schuster and M. E. Tuckerman,
Biochem. 42, 1326 (2003).
Ab initio molecular dynamics: Basic concepts, current
trends and novel applications.
M. E. Tuckerman,
J. Phys. Condens. Matt. 14, R1297 (2002).
Ab initio molecular dynamics investigation of the
concentration dependence of charged defect transport
in basic solutions via calculation of the infrared spectrum.
Z. Zhu and M. E. Tuckerman,
J. Phys. Chem. B 106, 8009 (2002).
Ab initio molecular dynamics study of proton mobility in
liquid methanol.
J. A. Morrone and M. E. Tuckerman,
J. Chem. Phys. 117, 4403 (2002).
The nature and transport mechanism of hydrated hydroxide
ions in solution.
M. E. Tuckerman, D. Marx and M. Parrinello,
Nature 417, 925 (2002).
On the use of adiabatic molecular dynamics to calculate free
energy profiles.
L. Rosso, P. Minary, Z. Zhu and M. E. Tuckerman,
J. Chem. Phys. 116, 4389 (2002).
A new reciprocal space based treatment of long range interactions
on surfaces
P. Minary, M. E. Tuckerman, K. Pihakari and G. J. Martyna,
J. Chem. Phys. 116, 5351(2002).
Using novel variable transformations to enhance conformational
sampling in molecular dynamics
Z. Zhu, M. E. Tuckerman, S. O. Samuelson and G. J. Martyna,
Phys. Rev. Lett. 88, 100201 (2002).
Structural properties of molten silicates from ab initio molecular
dynamics simulations: Comparison between CaO-Al2O
3-SiO2 and SiO2
M. Benoit, S. Ispas and M. E. Tuckerman,
Phys. Rev. B 64, 224205 (2001).
Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase
space principles to non-Hamiltonian systems.
M. E. Tuckerman, Y. Liu, G. Ciccotti and G. J. Martyna,
J. Chem. Phys., 115, 1678 (2001).
A dual length scale method for plane wave based simulation
studies of chemical systems modeled using mixed ab initio/empirical
force field descriptions.
D. A. Yarne, M. E. Tuckerman, and G. J. Martyna,
J. Chem. Phys.115, 3531 (2001).
Heavy-atom skeleton quantization and proton tunneling in
``intermediate barrier'' hydrogen bonds
M. E. Tuckerman and D. Marx,
Phys. Rev. Lett. 86, 4946 (2001).
Protonic defects in hydrogen bonded liquids: Structure and
dynamics in ammonia and comparison with water.
Y. Liu and M. E. Tuckerman,
J. Phys. Chem. B 105, 6598 (2001).
An adiabatic molecular dynamics method for the calculation of
free energy profiles
L. Rosso and M. E. Tuckerman,
Molec. Sim. 28, 91 (2002).
Structural and dynamical behavior of an azide anion in water
from ab initio molecular dynamics calculations
D. A. Yarne, M. E. Tuckerman and M. L. Klein,
Chemical Physics 258, 163 (2000).
Exploiting multiple levels of parallelism in molecular dynamics based
calculations via modern techniques and software paradigms on distributed memory
computers.
M.E. Tuckerman, D. A. Yarne, S. O. Samuelson, A. L. Hughes and G.J. Martyna,
Comp. Phys. Comm. 128, 333 (2000).
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Understanding modern molecular dynamics methods: Techniques and Applications
.
M.E. Tuckerman and G.J. Martyna,
J. Phys. Chem. 104, 159 (2000).
Generalized Gaussian moment thermostatting: A new continuous
dynamical approach to the canonical ensemble.
Y. Liu and M.E. Tuckerman,
J. Chem. Phys. 112, 1685 (2000).
Simulation studies of liquid ammonia by classical ab initio,
classical and path integral molecular dynamics
.
M. Diraison, G.J. Martyna and M.E. Tuckerman,
J. Chem. Phys. 111, 1096 (1999).
Quantum dynamics via adiabatic ab initio centroid molecular dynamics
.
D. Marx, M.E. Tuckerman and G.J. Martyna,
Comput. Phys. Comm. 118, 166 (1999).
Molecular dynamics algorithms for path integrals at constant pressure
.
G.J. Martyna, A. Hughes and M.E. Tuckerman,
J. Chem. Phys. 110, 3275 (1999).
On the Classical Statistical Mechanics of non-Hamiltonian Systems
.
M.E. Tuckerman, C.J. Mundy and G.J. Martyna,
Europhys. Lett. 45, 149 (1999).
A reciprocal-space based method for treating long range forces in
force-field based and ab initio calculations of clusters
.
G.J. Martyna and M.E. Tuckerman,
J. Chem. Phys. 110, 2810 (1999).
The nature of the hydrated excess proton in water
.
D. Marx, M.E. Tuckerman J. Hutter and M. Parrinello,
Nature 397, 601 (1999).
A molecular dynamics study of HIV-1 protease complexes with
C60 and fullerene-based
anti-viral agents
.
H. Mi, M.E. Tuckerman, D.I. Schuster and S.R. Wilson,
Proc. Electrochem. Soc. 99, 256 (1999).
Quantum nuclear ab initio molecular dynamics study of water wires
.
H.S. Mei, M.E. Tuckerman, D.E. Sagnella and M.L. Klein
J. Phys. Chem. B 102, 10446 (1998).
An ab initio path integral molecular dynamics study of
double proton transfer in the formic acid dimer
.
S. Miura, M.E. Tuckerman and M.L. Klein
J. Chem. Phys. 109, 5290 (1998).
An empirical valence bond model for proton transfer in water.
M.E. Tuckerman and D.E. Sagnella
J. Chem. Phys. 108, 2073 (1998).
Ab initio molecular dynamics study of solid nitromethane.
M.E. Tuckerman and M.L. Klein
Chem. Phys. Lett. 283, 147 (1998).
Path integral molecular dynamics: A computational
approach to quantum statistical mechanics.
M.E. Tuckerman and A. Hughes
Proc. 1997 CECAM conference on ``Computer simulation of rare events and quantum
dynamics in condensed phase systems.
Ab initio molecular dynamics study of crystal hydrates of HCl
including path integral results.
T. von Rosenvinge, M.E. Tuckerman, and M.L. Klein,
J. Chem. Soc. Faraday Discuss.
106, 273 (1997).
Modified nonequilibrium molecular dynamics for fluid flows with energy
conservation.
M.E. Tuckerman, C.J. Mundy, S. Balasubramanian and M.L. Klein,
J. Chem. Phys.
106, 5615 (1997).
Toward a statistical thermodynamics of steady states.
M.E. Tuckerman, C.J. Mundy and M.L. Klein,
Phys. Rev. Lett.
78, 2042 (1997).
On the quantum nature of the shared proton in hydrogen bonds.
M.E. Tuckerman, D. Marx, M.L. Klein and M. Parrinello,
Science
275, 817 (1997).