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Ab Initio Calculations
Ab initio calculations rest on solving the Schrödinger equation; the nature of the necessary approximations determines the level of the calculation....
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Ab initio and Constrained Modeling of Phosphorylase
The joint use of small-angle X-ray scattering (SAXS) and hydrodynamic data permits biologically useful reconstructions of protein structures to be...
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Advanced Materials Calculations for Methane Dissociation over Ni(111) Surface Using Ab Initio Density Functional Theory
AbstractAdvanced materials calculations have been recently widely employed. One of these powerful calculations is Density Functional Theory (DFT). In...
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Ab Initio Reconstruction of Interatomic Potential for the Ground Electronic State of CO Molecule
The energy of the ground state of the carbon monoxide molecule has been calculated by multi-configuration methods of self-consistent field (MC-SCF),...
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Ab initio quantum chemistry with neural-network wavefunctions
Deep learning methods outperform human capabilities in pattern recognition and data processing problems and now have an increasingly important role...
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A Comprehensive Ab Initio Study of the Recently Synthesized Zintl Phase CsGaSb2 Structural, Dynamical Stability, Elastic and Thermodynamic Properties
A comprehensive examination of the crystal structure, as well as elastic and thermal properties, of the recently created Zintl phase CsGaSb 2 has been...
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Ab Initio Potential Energy Surfaces and Vibrational Spectra of Thioformaldehyde
AbstractThe potential energy surfaces (PESs) and vibrational spectra of thioformaldehyde (H 2 CS) in the high energy region have been calculated using...
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Ab Initio Investigation of Anisotropic Magnetism and Magnetization Blocking in Metal Complexes
A thorough understanding of magnetic anisotropyMagnetic anisotropy and dynamical magnetic properties of molecular nanomagnets requires the...
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Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches
Car–Parrinello molecular dynamics and metadynamics were carried out for salt-free Wittig reaction of non-stabilized, semi-stabilized and stabilized...
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Amorphous Silicon Nanoparticles and Silicon Nanoglasses from Ab Initio Simulations
The structural and electrical characteristics of spherical amorphous silicon nanoparticles (Si-NPs) with radii ranging from 9 to 15 Å, and silicon...
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Molecular properties of betahistine—an ab initio study
Betahistine serves as a medicament widely used in curing some diseases related to the nervous system. Its molecular properties have been studied by ab...
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Semiempirical Calculations
Semiempirical quantum mechanical calculations are based on the Schrödinger equation. This chapter deals with SCF semiempirical methods, in which...
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Possible boron-rich amorphous silicon borides from ab initio simulations
ContextBy means of ab initio molecular dynamics simulations, possible boron-rich amorphous silicon borides (B n Si 1− n , 0.5 ≤ n ≤ 0.95) are generated...
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Probing the sensitivity of ab initio multiple spawning to its parameters
Full multiple spawning (FMS) offers a strategy to simulate the nonadiabatic dynamics of molecular systems by describing their nuclear wavefunctions...
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AB INITIO STUDY OF THE COMPRESSIBILITY AND ELECTRONIC PROPERTIES OF CRYSTALLINE PURINE
AbstractThe structure and electronic properties of crystalline purine are studied by ab initio calculations based on the density functional theory...
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Understanding the selection of catalytic pathway on graphene-supported nitrogen coordinated Ru-atom by ab initio molecular dynamics simulation
ContextIn the paper, the ORR/OER on graphene-supported nitrogen coordinated Ru-atom (Ru-N-C) is simulated. We discuss nitrogen coordination...
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Ab Initio Modelling of Lanthanide-Based Molecular Magnets: Where to from Here?
Ab initio calculations have played an active role in the design and development of Lanthanide-based single-ion magnets (SIMs) for the last two...
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Ab initio study of elastic, electronic, and vibrational properties of SnTe and PbTe
Context and resultsThe elastic, electronic, and vibrational properties of the ground state of the rocksalt SnTe and PbTe are investigated. The...
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Antioxidation activity of molecular hydrogen via protoheme catalysis in vivo: an insight from ab initio calculations
Recently, molecular hydrogen has been found to exhibit antioxidation activity through many clinical experiments, but the mechanism has not been fully...
