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Page Ab Initio Molecular Dynamics
Basic Theory and Advanced Methods
Page PseudoPotentias Webpage
CPMD Team
Page CPMD Meeting 2011
Barcelona, Sept. 5-9, 2011
Page Nonadiabatic molecular dynamics with solvent effects
Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water
Page Polymorphic phase transition mechanism of compressed coesite
Polymorphic phase transition mechanism of compressed coesite
Page Molecular Mechanism of Enzymatic Glycosyl Transfer
The Molecular Mechanism of Enzymatic Glycosyl Transfer with Retention of Configuration: Evidence for a Short-Lived Oxocarbenium-Like Species
Page Ferrocene/Cu(111) Interface
Low-temperature scanning tunneling microscopy and spectroscopy combined with first-principles simulations reveal a nondissociative physisorption of ferrocene ...
Page Ab Initio Study of CO2 Interacting with Water Molecules
Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules
Page Car–Parrinello Molecular Dynamics + Metadynamics Study of High-Temperature Methanol Oxidation Reactions Using Generic Collective Variables
Car–Parrinello Molecular Dynamics + Metadynamics Study of High-Temperature Methanol Oxidation Reactions Using Generic Collective Variables
Page Proton Wires on Metallic Steps
Proton Wires via One-Dimensional Water Chains Adsorbed on Metallic Steps
Page Lithium-Air Batteries - Screening Solvents
Chemical reactivity of aprotic electrolytes on a solid Li2O2 surface: screening solvents for Li–air batteries
Page CECAM Tutorials 2012
In 2012 CECAM is sponsoring 2 tutorials on CPMD. The first one is aimed to a beginner audience, while the second is covering excited states and non-adiabatic ...
Page The Origin of Midgap States Revisited
Large-Scale Simulations of a-Si:H: The Origin of Midgap States Revisited
Page CPMD scaling to millions of threads
Shedding Light on Lithium/Air Batteries Using Millions of Threads on the BG/Q Supercomputer
Page Imaging the charge distribution within a single molecule
Imaging the charge distribution within a single molecule
Page Lithium-Air Batteries
A New Piece in the Puzzle of Lithium/Air Batteries: Computational Study on the Chemical Stability of Propylene Carbonate in the Presence of Lithium Peroxide