DOI: cphcCharacterizing Pt-Derived Anticancer Drugs from First Principles: The Case of Oxaliplatin in Aqueous Solution Elizabeth C. Beret,[a] Rafael R. Pappalardo,[a] Dominik Marx,[b] and Enrique Snc

Source URL: ftp.theochem.ruhr-uni-bochum.de

• Platinum compounds
• Ammine complexes
• Molecular modelling
• Coordination chemistry
• Transition metals
• Cisplatin
• Metal ions in aqueous solution
• Coordination complex
• Oxaliplatin
• Molecular dynamics
• Ligand
• Trans-1
• 2-Diaminocyclohexane

Fast beam photodissociation spectroscopy and dynamics of the vinoxy radical David L. Osborn, Hyeon Choi, David H. Mordaunt, Ryan T. Bise, and Daniel M. Neumark Department of Chemistry, University of California, Berkeley,

Source URL: bromine.cchem.berkeley.edu

• Spectroscopy
• Vibronic spectroscopy
• Mass spectrometry
• Radical
• Photodissociation
• Molecular vibration
• Fragmentation
• Absorption spectroscopy

THE JOURNAL OF CHEMICAL PHYSICS 135, Comparative study of cluster Ag17 Cu2 by instantaneous normal mode analysis and by isothermal Brownian-type molecular dynamics simulation Ping-Han Tang,1 Ten-Ming Wu,1,

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

• Spectroscopy
• Heat capacity
• Normal mode
• Heat transfer physics

PDF Document

Source URL: www.hieratic.eu

• Scientific modeling
• Computational chemistry
• Molecular dynamics
• Molecular modelling
• Computational physics
• Statistical mechanics
• Particle

Photodissociation dynamics of the iodide-uracil (I−U) complex

Source URL: bromine.cchem.berkeley.edu

• Spectroscopy
• Emission spectroscopy
• Molecular physics
• Photoemission spectroscopy
• Photonics
• Photovoltaics

PHYSICAL REVIEW B 92, Velocity autocorrelation in liquid parahydrogen by quantum simulations for direct parameter-free computations of neutron cross sections E. Guarini,1 M. Neumann,2 U. Bafile,3 M. Celli,

Source URL: comp-phys.univie.ac.at

• Computational chemistry
• Molecular modelling
• Nucleons
• Molecular dynamics
• Scientific modeling
• Neutron
• Quantum mechanics
• Properties of water
• Hydrogen

Decay dynamics of nascent acetonitrile and nitromethane dipole-bound anions produced by intracluster charge-transfer Margaret A. Yandell, Sarah B. King, and Daniel M. Neumark Citation: The Journal of Chemical Physics 140

Source URL: bromine.cchem.berkeley.edu

• Spectroscopy
• Molecular physics
• Surface science
• Photoemission spectroscopy
• Photonics
• Photovoltaics
• X-ray photoelectron spectroscopy

Microsoft Word - Book of Abstracts

Source URL: www.vanderbilt.edu

• Continuum mechanics
• Numerical analysis
• Computational fluid dynamics
• Material point method
• Materials science
• Structural analysis
• Discrete element method
• Shear band
• Micromechanics
• Viscoplasticity
• Elasticity
• Molecular dynamics

Chapter 9 Calculation of Binding Free Energies Vytautas Gapsys, Servaas Michielssens, Jan Henning Peters, Bert L. de Groot, and Hadas Leonov Abstract Molecular dynamics simulations enable access to free energy d

Source URL: www3.mpibpc.mpg.de

MOLECULAR DYNAMICS APPROACH FOR MODELLING UNDERWATER EXPLOSIONS

Source URL: mp.ipme.ru