Journal of Theoretical and Computational Chemistry, Vol. 1, No–349 c World Scientific Publishing Company FIRST PRINCIPLES MOLECULAR DYNAMICS INVOLVING EXCITED STATES AND NONADIABATIC TRANSITIONS

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Journal of Machine Learning Research–72 Submitted 10/01; Published 7/02 On the Convergence of Optimistic Policy Iteration John N. Tsitsiklis

Source URL: www.ai.mit.edu

• Computational science
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• Applied mathematics
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• Constraint algorithm
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THE JOURNAL OF CHEMICAL PHYSICS 126, 046101 共2007兲 A common, avoidable source of error in molecular dynamics integrators Ross A. Lippert, Kevin J. Bowers, Ron O. Dror, Michael P. Eastwood, Brent A. Gregersen, John L

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• Chemistry
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• Computational science
• Constraint algorithm
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Publication Title Accounts of Chemical Research Website URL http://pubs.acs.org/journals/achre4/index.html

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• Chemistry
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• Bioconjugate Chemistry
• Journal of Chemical & Engineering Data
• Journal of Chemical Theory and Computation
• ACS Combinatorial Science
• Biochemistry
• American Chemical Society
• ACS Chemical Biology

THE JOURNAL OF CHEMICAL PHYSICS 122, 144101 共2005兲 Plane wave/pseudopotential implementation of excited state gradients in density functional linear response theory: A new route via implicit differentiation Nikos L.

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• Chemistry
• Nature
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• Chemical bonding
• Computational chemistry
• Theoretical chemistry
• Atomic orbital
• Molecular orbital

Journal of the American Chemical Society Supporting Information Experimental and Computational Study of BODIPY Dye-Labeled Cavitand Dynamics

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• Nuclear magnetic resonance
• Spectroscopy
• Chemistry
• Organic reactions
• Proton
• Proton nuclear magnetic resonance
• Deuterated chloroform
• Nuclear magnetic resonance spectroscopy

THE JOURNAL OF CHEMICAL PHYSICS 122, 054112 共2005兲 Targeted Car–Parrinello molecular dynamics: Elucidating double proton transfer in formic acid dimer Phineus R. L. Markwicka) European Molecular Biology Laboratory

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• Chemistry
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• Nature
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• Mathematical optimization
• Molecular dynamics
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• Scientific modeling
• Generalized coordinates
• TG
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THE JOURNAL OF CHEMICAL PHYSICS 136, Ground and low-lying excited states of propadienylidene (H2 C=C=C:) obtained by negative ion photoelectron spectroscopy John F. Stanton,1 Etienne Garand,2 Jongjin Kim,2

Source URL: bromine.cchem.berkeley.edu

• Spectroscopy
• Quantum chemistry
• Molecular physics
• Computational chemistry
• Molecular vibration
• Photoemission spectroscopy
• Rotational spectroscopy
• Vibronic coupling
• Fermi resonance
• Energy level
• Selection rule
• FranckCondon principle

Instantaneous normal mode analysis for intermolecular and intramolecular vibrations of water from atomic point of view Yu-Chun Chen, Ping-Han Tang, and Ten-Ming Wu Citation: The Journal of Chemical Physics 139,

Source URL: tmw.phys.nctu.edu.tw

• Computational chemistry
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• Intermolecular forces
• Molecular modelling
• Water model
• Molecule
• Hydrogen bond
• Infrared spectroscopy
• Properties of water
• Molecular geometry
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Journal of Computational Physics–9840 Contents lists available at ScienceDirect Journal of Computational Physics journal homepage: www.elsevier.com/locate/jcp

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• Phase transitions
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• Equilibrium chemistry
• Convection
• Rayleigh number
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• Partition coefficient
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