Ab initio molecular dynamics simulations
Pressure dependence of the static structure of liquid GeTe based on ab initio molecular dynamics simulations
... We have investigated the pressure dependence of the static structure of liquid GeTe under pressure based on ab initio molecular dynamics simulations. Our simulation shows that the ...
11
ab initio Molecular Dynamics Simulations of Storage Pond Radionuclides and Related ions
... To investigate the impact of a single hydroxide on the solvation structure of uranyl, DFT and Born-Oppenheimer Molecular Dynamics were employed. The monohydroxide simulation structures were generated using ...
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A Dynamic View of Proton-Coupled Electron Transfer in Photocatalytic Water Splitting
... Ab initio molecular dynamics simulations are performed for the oxidized dyad model 1b in an explicit water solvent. Since we are interested in describing the proton-coupled electron ...
21
A new potential for methylammonium lead iodide.
... Ab initio molecular dynamics simulations have also been used to investigate the thermal effects upon the MALI structure and the band ...the simulations, the supercells were ...
11
Thermal neutron scattering law calculations using ab initio molecular dynamics
... on ab initio lattice dynamics (AILD) and/or classical molecular dynamics ...using ab initio molecular dynamics (AIMD) ...using ab initio force ...
6
Mechanism and identify photolysis products of fluopyram under TiO2: Experiments, DFT and ab initio Molecular dynamics study
... AIMD simulations were conducted to clarify this ...water molecular can be important role to structural change of fluopyram, therefore, it is possible to formation of the 8 mem- bered cyclic organic compound ...
10
Ab initio molecular dynamics study of collective dynamics in liquid Tl: Thermo-viscoelastic analysis
... Collective dynamics in disordered systems is one of the most fascinating topics of modern condensed matter ...computer simulations on liquids opens new insight in understanding and new problems in ...
9
Orbital-free ab initio molecular dynamics study of the static structure and dynamic properties of the free liquid surface of Sn
... We have been able to construct a LPS to study through OF-AIMD simulations the free liquid surface of Sn, using the force-matching method developed recently. Using this LPS, a liquid slab of 2000 Sn atoms has been ...
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Ab Initio Molecular Vibrations Enable Reliable Exciton Dynamics Simulations
... We then fixed dimer coordinates and optimized solvent molecules with 100 steps of steepest descent in the presence of an approximate AB dimer electron density converged with a minimal wavevector cutoff of 2 Hartree. ...
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An ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules
... Original versions of MCE and AIMC are formulated in the adiabatic basis representation. 55,57 However, photoinduced process in extended polyatomic molecules can involve spatially separated noninteracting electronic ...
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Advanced Concepts in ab-initio Simulations of Materials (Psi-k2)
... by ab-initio molecular dynamics. For molecular or spintronics transport, the application of Keldysh- Green function formalism is quite ...
8
N-2 dissociation on W(110): An ab initio molecular dynamics study on the effect of phonons
... six molecular degrees of freedom, was calculated with DFT at the generalized gradient approximation (GGA) level, using the PW91 exchange-correlation functional [22, ...other molecular degrees of freedom ...
42
Understanding the thermal properties of amorphous solids using machine learning based interatomic potentials
... principle, ab initio simulations (typically based on Density Functional Theory, DFT [33]) would be the tool of the trade to compute properties such as the electronic contribution to the thermal ...
27
From atoms to extended structures via ab-initio and multi-scale simulations
... say ab-initio, ...ture simulations a computationally feasible ...Non-Adiabatic Molecular Dynamics (NAMD) simulations of amorphous silica ...nuclear dynamics of the SiO 2 ...
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Effect of Isotopic Substitution on Elementary Processes in Dye-Sensitized Solar Cells: Deuterated Amino-Phenyl Acid Dyes on TiO
... [41–44]. Ab initio molecular dynamics (MD) simulations were performed at 300 K using a Nose-Hoover thermostat with a time step of 1 ...
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Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations
... While dynamics are available from MD, it can be quite challenging to accurately capture the strong polarization and other chemical interactions of the sur- rounding water molecules near complex transition-metal ...
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AN EMPIRICAL STUDY ON GENE PREDICTION TECHNIQUES
... [56] have introduced an ab initio model for gene prediction in prokaryotic genomes on. the basis of physicochemical features of codons computed from molecular dynamics (MD) simulations[r] ...
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Structure and dynamics of liquid Zn: an analysis of ab-initio simulations
... Abstract. The static and dynamic properties of liquid Zn have been studied using an abinitio molecular dynamics method. Results are reported for the thermodynamic states at 723K near which inelastic neutron ...
7
Infrared Spectrum and Sites of Action of Sanguinarine by Molecular Mechanics and ab initio Methods
... some molecular properties that characterize its main sites of action as a ...a molecular structure of the sanguinarine, by Molecular Mechanics [16-29], PM3 [28], Hartree-Fock [28, 30, 31], Density ...
9
Ab initio calculation of the excited states of some diatomic molecular ions
... interactionCI CASSCF basis three and configuration with sorts of using calculated sets,namelyvdz, vtz, and vqz with the effective core potential method, All electron calculations with CA[r] ...
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