A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations (English)
- New search for: Laio, Alessandro
- New search for: Laio, Alessandro
- New search for: Vandevondele, Joost
- New search for: Rothlisberger, Ursula
In:
The journal of chemical physics
;
116
, 16
; 6941-6947
;
2002
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ISSN:
- Article (Journal) / Print
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Title:A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations
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Contributors:
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Published in:The journal of chemical physics ; 116, 16 ; 6941-6947
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Publisher:
- New search for: AIP
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Place of publication:Melville, NY
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Publication date:2002
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.10
- Further information on Basic classification
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Keywords:
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Classification:
BKL: 35.10 Physikalische Chemie: Allgemeines -
Source:
Table of contents – Volume 116, Issue 16
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 6867
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Asymmetric solvation revisited: The importance of hydrogen bonding in iodide–acetonitrile clustersTimerghazin, Qadir K. / Nguyen, Tao-Nha⁁n / Peslherbe, Gilles H. et al. | 2002
- 6871
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Inverted stick–slip friction: What is the mechanism?Filippov, A. E. / Klafter, J. / Urbakh, M. et al. | 2002
- 6875
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Isobaric–isothermal fluctuation theoremMittag, Emil / Searles, Debra J. / Evans, Denis J. et al. | 2002
- 6880
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Calculation of the group-based pressure in molecular simulations. I. A general formulation including Ewald and particle-particle–particle-mesh electrostaticsHu¨nenberger, Philippe H. et al. | 2002
- 6898
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Calculation of the group-based pressure in molecular simulations. II. Numerical tests and application to liquid waterOliva, Baldomero / Hu¨nenberger, Philippe H. et al. | 2002
- 6910
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Relative sizes of atoms observed in electron momentum densitiesKoga, Toshikatsu et al. | 2002
- 6914
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Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas–Kroll, and Dirac–Hartree–Fock response theoryNorman, Patrick / Schimmelpfennig, Bernd / Ruud, Kenneth / Jensen, Hans Jo&slash;rgen Aa. / Ågren, Hans et al. | 2002
- 6924
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Accurate correlation potentials from integral formulation of density functional perturbation theoryIvanov, Stanislav / Levy, Mel et al. | 2002
- 6930
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Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic moleculesAutschbach, Jochen / Ziegler, Tom / van Gisbergen, Stan J. A. / Baerends, Evert Jan et al. | 2002
- 6941
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A Hamiltonian electrostatic coupling scheme for hybrid Car–Parrinello molecular dynamics simulationsLaio, Alessandro / VandeVondele, Joost / Rothlisberger, Ursula et al. | 2002
- 6948
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Extrapolating the coupled-cluster sequence toward the full configuration-interaction limitGoodson, David Z. et al. | 2002
- 6957
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Atomization energies and enthalpies of formation of the SnBin (n=1–3) gaseous molecules by Knudsen cell mass spectrometryMeloni, G. / Gingerich, K. A. et al. | 2002
- 6961
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Laser-induced fluorescence of the CHXCFO (X=F,Cl) radicalsInomata, Satoshi / Yamaguchi, Makoto / Washida, Nobuaki et al. | 2002
- 6973
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Application of a Drude model to the binding of excess electrons to water clustersWang, F. / Jordan, K. D. et al. | 2002
- 6982
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A complete look at the dissociation dynamics of vinylfluoride at 157 nmTu, Jinying / Lin, Jim J. / Lee, Yuan T. / Yang, Xueming et al. | 2002
- 6990
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A 118 nm vacuum ultraviolet laser/time-of-flight mass spectroscopic study of methanol and ethanol clusters in the vapor phaseShi, Y. J. / Consta, S. / Das, A. K. / Mallik, B. / Lacey, D. / Lipson, R. H. et al. | 2002
- 7000
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Relaxation dynamics of deuterated formyl and isoformyl cationsWester, R. / Hechtfischer, U. / Knoll, L. / Lange, M. / Levin, J. / Scheffel, M. / Schwalm, D. / Wolf, A. / Baer, A. / Vager, Z. et al. | 2002
- 7012
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Valence one-electron and shake-up ionization bands of polycyclic aromatic hydrocarbons. II. Azulene, phenanthrene, pyrene, chrysene, triphenylene, and peryleneDeleuze, Michael S. et al. | 2002
- 7027
-
Probing the nature of the K-rotor in unimolecular reactions: Scalar and vector correlations in the photodissociation of NCNOMcGivern, W. Sean / North, Simon W. et al. | 2002
- 7035
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Infrared emission spectroscopy of the [10.5]5Δ–X5Δ system of VFRam, R. S. / Bernath, P. F. / Davis, S. P. et al. | 2002
- 7035
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Infrared emission spectroscopy of the (10.5)5G-X5G system of VFRam, R.S. et al. | 2002
- 7040
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Statistical model of energy transfer in molecular collisions: De-energization of highly excited tolueneNilsson, Daniel / Nordholm, Sture et al. | 2002
- 7049
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Acetone n-radical cation conformational preference and torsional barrierPophristic, Vojislava / Goodman, Lionel / Gorb, Leonid / Leszczynski, Jerzy et al. | 2002
- 7057
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High resolution electronic spectroscopy of three n-alkylbenzenes: ethyl-, propyl-, and butylbenzeneBorst, David R. / Joireman, Paul W. / Pratt, David W. / Robertson, Evan G. / Simons, John P. et al. | 2002
- 7065
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A quantum reactive scattering study of the spin-forbidden CH(X&hthinsp;2Π)+N2(X&hthinsp;1Σg+)→HCN(X&hthinsp;1Σ+)+N(4S) reactionWada, Akira / Takayanagi, Toshiyuki et al. | 2002
- 7065
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A quantum reactive scattering study of the spin-forbidden CH(X2P)+N2(X1Sg+)->HCN(X1S+)+N(4S) reactionWada, Akira et al. | 2002
- 7073
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Self-sustained Maser oscillations of a large magnetization driven by a radiation damping-based electronic feedbackAbergel, Daniel / Louis-Joseph, Alain / Lallemand, Jean-Yves et al. | 2002
- 7081
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A continued fraction approach to cross diffusivity in a binary fluid mixtureDhole, Kajal / Samanta, Alok / Ghosh, Swapan K. et al. | 2002
- 7087
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Structure of the strongly associated liquid antimony pentafluoride: An ab initio molecular dynamics studyRaugei, Simone / Klein, Michael L. et al. | 2002
- 7094
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A fundamental-measure theory for inhomogeneous associating fluidsYu, Yang-Xin / Wu, Jianzhong et al. | 2002
- 7104
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Chiral fluctuations in achiral clusters and liquids via molecular dynamics simulationsLaViolette, Randall A. / Harris, Robert A. et al. | 2002
- 7109
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Ordering of alkali halide salts dissolved in bacteriophage Pf1 solutions: A nuclear magnetic resonance studyVyas, S. / Hernandez, C. J. / Augustine, M. P. et al. | 2002
- 7116
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Grand canonical ensemble simulation studies of polydisperse fluidsWilding, Nigel B. / Sollich, Peter et al. | 2002
- 7127
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Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth’s coreAlfe`, D. / Gillan, M. J. / Price, G. D. et al. | 2002
- 7137
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Dielectric spectra of mono- and disaccharide aqueous solutionsFuchs, K. / Kaatze, U. et al. | 2002
- 7145
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Solid–fluid coexistence of the Lennard-Jones system from absolute free energy calculationsBarroso, M. A. / Ferreira, A. L. et al. | 2002
- 7151
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Layer by layer removal of Au atoms from passivated Au(111) surfaces using the scanning tunneling microscope: Nanoscale “paint stripping”Keel, J. M. / Yin, J. / Guo, Q. / Palmer, R. E. et al. | 2002
- 7158
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Quantum studies of Eley–Rideal reactions between H atoms on a graphite surfaceSha, Xianwei / Jackson, Bret / Lemoine, Didier et al. | 2002
- 7170
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Monte Carlo, density functional theory, and Poisson–Boltzmann theory study of the structure of an electrolyte near an electrodeBoda, Dezso¨ / Fawcett, W. Ronald / Henderson, Douglas / Sokołowski, Stefan et al. | 2002
- 7177
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Critical adsorption and boundary layer structure of 2-butoxyethanol+D2O mixtures at a hydrophilic silica surfaceHowse, Jonathan R. / Manzanares-Papayanopoulos, Emilio / McLure, Ian A. / Bowers, James / Steitz, Roland / Findenegg, Gerhard H. et al. | 2002
- 7189
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Open-system density matrix description of femtosecond laser desorption of electronically and vibrationally relaxing adsorbates: Single- and two-pulse scenariosNest, Mathias / Saalfrank, Peter et al. | 2002
- 7200
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Reactivity and deconstruction of the (1×2)-Rh(110) surface studied by scanning tunneling microscopyAfrich, C. / Esch, F. / Comelli, G. / Rosei, R. et al. | 2002
- 7200
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Reactivity and deconstruction of the (1x2)-Rh(110) surface studied by scanning tunneling microscopyAfrich, C. et al. | 2002
- 7207
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The role of charge-transfer states of the metal-adsorbate complex in surface-enhanced Raman scatteringArenas, Juan F. / Soto, Juan / Toco´n, Isabel Lo´pez / Ferna´ndez, David J. / Otero, Juan C. / Marcos, Juan I. et al. | 2002
- 7217
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Computer simulation of the phase behavior of a model membrane protein: Annexin VBates, Martin A. / Noro, Massimo G. / Frenkel, Daan et al. | 2002
- 7225
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Monte Carlo simulation of proteins through a random walk in energy spaceRathore, Nitin / de Pablo, Juan J. et al. | 2002
- 7231
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Thermodynamic control and dynamical regimes in protein foldingFaisca, P. F. N. / Ball, R. C. et al. | 2002
- 7238
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A biased Monte Carlo technique for calculation of the density of states of polymer filmsJain, Tushar S. / de Pablo, Juan J. et al. | 2002
- 7244
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Simulation of short-chain polymer collapse with an explicit solventPolson, James M. / Zuckermann, Martin J. et al. | 2002
- 7255
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Modeling self-assembly in molecular fluidsAranovich, G. L. / Donohue, M. D. et al. | 2002
- 7269
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X-ray scattering study of the structure of water around myoglobin for several levels of hydrationDorbez-Sridi, R. / Corte`s, R. / Mayer, E. / Pin, S. et al. | 2002
- 7276
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Time-dependent survival probability in diffusion-controlled reactions in a polymer chain: Beyond the Wilemski–Fixman theorySrinivas, Goundla / Sebastian, K. L. / Bagchi, Biman et al. | 2002
- 7283
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Self-consistent-field theory for interacting polymeric assemblies. I. Formulation, implementation, and benchmark testsRoan, Jiunn-Ren / Kawakatsu, Toshihiro et al. | 2002
- 7295
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Self-consistent-field theory for interacting polymeric assemblies. II. Steric stabilization of colloidal particlesRoan, Jiunn-Ren / Kawakatsu, Toshihiro et al. | 2002
- 7311
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Competing growth kinetics in simultaneously crystallizing and phase-separating polymer blendsWang, Howard / Shimizu, Katsumi / Kim, Hongdoo / Hobbie, Erik K. / Wang, Zhi-Gang / Han, Charles C. et al. | 2002
- 7316
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Locally heterogeneous dynamics in miscible blends of poly(methyl methacrylate) and poly(vinylidene fluoride)Carini, G. / D’Angelo, G. / Tripodo, G. / Bartolotta, A. / Di Marco, G. / Lanza, M. / Privalko, V. P. / Gorodilov, B. Ya. / Rekhteta, N. A. / Privalko, E. G. et al. | 2002
- 7323
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Comment on “The α-relaxation process in simple glass forming liquid m-toluidine. II. The temperature dependence of the mechanical response” [J. Chem. Phys. 114, 7124 (2001)]Dreyfus, C. / Gupta, R. / Bonello, B. / Bousquet, C. / Taschin, A. / Ricci, M. / Pratesi, G. et al. | 2002
- 7323
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Comment on "The a-relaxation process in simple glass forming liquid m-toluidine. II. The temperature dependence of the mechanical response" (J. Chem. Phys. 114, 7124 (2001))Dreyfus, C. et al. | 2002
- 7326
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Response to “Comment on ‘The α-relaxation process in simple glass forming liquid m-toluidine. II. The temperature dependence of the mechanical response’ ” [J. Chem. Phys. 116, 7323 (2002)]Cutroni, M. / Mandanici, A. et al. | 2002
- 7326
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Response to "Comment on 'The a-relaxation process in simple glass forming liquid m-toluidine. II. The temperature dependence of the mechanical response'" (J. Chem. Phys. 116, 7323 (2002))Cutroni, M. et al. | 2002