INITIO MOLECULAR-DYNAMICS
Ab initio molecular dynamics study of collective dynamics in liquid Tl: Thermo-viscoelastic analysis
... collective dynamics of pure liquid metal Tl using a com- bination of ab initio molecular dynamics (AIMD) simulations and a thermo- viscoelastic model applied to calculations of dynamic ...
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ab initio Molecular Dynamics Simulations of Storage Pond Radionuclides and Related ions
... Molecular dynamics allows the study of thermodynamic and dynamic properties of a many body system over a set time ...of molecular dynamics simulations, classical molecular ...
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Mechanism and identify photolysis products of fluopyram under TiO2: Experiments, DFT and ab initio Molecular dynamics study
... of molecular struc- tures (Jung et al. 2018). Ab initio molecular dynamics (AIMD) method were considered a state-of-the art approach to describe the chemical processes in solu- tion ...
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Modeling surface motion effects in N2 dissociation on W(110): Ab Initio Molecular Dynamics Calculations and Generalized Langevin Oscillator Model
... ab initio molecular dynamics (AIMD) method and the generalized Langevin oscillator (GLO) model, using the dissociation of N 2 on W(110) as a ...
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Thermal neutron scattering law calculations using ab initio molecular dynamics
... ab initio lattice dynamics (AILD) and/or classical molecular dynamics ...ab initio molecular dynamics (AIMD) ...ab initio force fields that eliminate the need for ...
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Pressure dependence of the static structure of liquid GeTe based on ab initio molecular dynamics simulations
... Abstract. We have investigated the pressure dependence of the static structure of liquid GeTe based on ab initio molecular dynamics simulations. The pressure range is between ambient pressure and 250 ...
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Orbital-free ab initio molecular dynamics study of the static structure and dynamic properties of the free liquid surface of Sn
... Molecular dynamics (MD) simulations have become an essential technique in the study of a wide variety of condensed matter systems, and during the last three decades there has been an increasing amount of ...
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N-2 dissociation on W(110): An ab initio molecular dynamics study on the effect of phonons
... All calculations have been performed with the DFT-AIMD code VASP [43–46]. Elec- tronic structure calculations are characterized by a plane wave basis set with kinetic energy up to 400 eV, a 8x8x1 equally spaced -centered ...
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Ab Initio Molecular Dynamics Simulation of Tribochemical Reactions Involving Phosphorus Additives at Sliding Iron Interfaces
... In the AIMD simulation at the higher applied load of 5 GPa the molecular dissociation occurs 158. following the same path as observed at 2 GPa, but the dissociation takes place just 0.6[r] ...
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Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics.
... The dynamics of electronically nonadiabatic transitions is fundamental to many photoinduced processes in chemistry and ...ab initio molecular dynamics (AIMD) methods 8-10 where the electronic ...
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Structure and dynamics of liquid Zn: an analysis of ab-initio simulations
... These complexities pose therefore the requirement of a highly accurate description of the interactions present in the system in order to carry out a theoretical study of the properties of liquid Zn (l-Zn). Such ...
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Effect of Isotopic Substitution on Elementary Processes in Dye-Sensitized Solar Cells: Deuterated Amino-Phenyl Acid Dyes on TiO
... the experiment and other theoretical calculations [40]. This slab thickness was shown to be adequate to simulate dye adsorption and electron injection [41–44]. Ab initio molecular dynamics (MD) ...
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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 gap. In order to perform the simulations, the supercells were ...
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Orbital free ab initio study of static and dynamic properties of some liquid transition metals
... Ab-initio Molecular Dynamics (OF-AIMD) simulation ...ab-initio molecular dynamics simulation methods (AIMD) are based on density functional theory (DFT) [3, ...
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Quantum simulation of low-temperature metallic liquid hydrogen
... ab initio path-integral molecular dynamics (PIMD) methods 19–24 , which are based on electronic structures computed ‘on the fly’ as the dynamics of the system evolves, and can account for bond ...
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Ab Initio Molecular Vibrations Enable Reliable Exciton Dynamics Simulations
... ab initio molecular dynamics (AIMD) combined with QM/MM time-dependent density functional theory (TDDFT) excited state calculations, resolving the potential energy surface mismatch that has plagued ...
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A study on various computer aided drug design methodologies
... Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate ...
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Calculations Using Quantum Chemistry for Inorganic Molecule Simulation BeLi2SeSi
... using Molecular Mechanics ...the molecular structure of BeLi 2 SeSi, [18] obtained through computer via ab initio calculation method DFT [21], functional B3LYP in base 6-311G**(3df, 3pd), with ...
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What Path Monitor: A Brief Note on Quantum Cognition and Quantum Interference, the Role of the Knowledge Factor
... The conclusion arising from our studies based on quantum mechanics, seems to move in an opposite direction. This is to say that, according to such results, quantum mechanics contains some basic features evidencing that ...
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A Candidate of New Insensitive High Explosive MTNI pdf
... With utilizing ab initio calculated structures and energies, we estimated heat of formation in the solid phase and density. We used ‘group additivity method’ developed by Stine [9] and by Ammon and coworkers [10] ...
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