Results 31 to 40 of about 170,778 (310)
Physical Review Research, 2021 Accurate knowledge of phase coexistence regions, i.e., solubility gaps (SGs), is key to the development of mixed transition metal oxides for various applications, such as thermochemical energy storage, or catalysis.
Suzanne K. Wallace +5 more
doaj +1 more source
Ab initio simulations of iron-nickel alloys at Earth's core conditions
, 2012 We report ab initio density functional theory calculations on iron–nickel (FeNi) alloys at conditions representative of the Earth's inner core. We test different concentrations of Ni, up to ∼39 wt% using ab initio lattice dynamics, and investigate the ...
Côté, Alexander S. +5 more
core +1 more source
Machine learning method for tight-binding Hamiltonian parameterization from ab-initio band structure
npj Computational Materials, 2021 The tight-binding (TB) method is an ideal candidate for determining electronic and transport properties for a large-scale system. It describes the system as real-space Hamiltonian matrices expressed on a manageable number of parameters, leading to ...
Zifeng Wang +5 more
doaj +1 more source
Ab initio characterization of C5 [PDF]
The Journal of Chemical Physics, 2007 In this paper, the structure and spectroscopic parameters of the C5 cluster are determined using multiconfigurational quantum chemical methods as implemented in the MOLCAS software. A number of spectroscopic properties (band center positions, l-doubling parameters, and rotational constants) have been characterized. From the new results, the assignments
Massó, Helena +4 more
openaire +3 more sources
Ab initio melting curve of the fcc phase of aluminum
, 2002 The melting curve of the face-centered cubic (fcc) phase of aluminum has been determined from 0 to similar to150 GPa using first-principles calculations of the free energies of both the solid and liquid.
Alfe D, Vocadlo, L, Alfe, D, Vocadlo L
core +1 more source
Indonesian Journal of Chemistry, 2010 The structure and NMR chemical shifts of endo-cone [CS2(p-methylcalix[4]arene)] complex have been computationally investigated using BIO+ force fields, semi-empirical (PM3) and ab initio (RHF/6-311G++(d,p)) calculations. The first comparison of ab initio
Hanggara Sudrajat +4 more
doaj +1 more source
Ab initiopotential for solids [PDF]
Physical Review B, 1992 A total-energy theory for a solid is presented. It is based on density-functional theory and consists of a succession of approximations. At the most accurate level, the theory consists of a systematic derivation of an ansatz for the electron density which is best suited for the Harris functional.
Chetty, N. +3 more
openaire +3 more sources
Simulations of proton transfer processes using reactive force fields [PDF]
, 2006 Within this thesis we presented the development of reactive force fields that are ca- pable to describe the dynamics of proton and hydrogen atom transfer processes.
Lammers, Sven
core +1 more source
, 2011 A reduced dimensionality quantum scattering method is extended to the study of spin-orbit nonadiabatic transitions in the CH3 + HCl reversible arrow CH4 + Cl(P-2(J)) reaction.
Simon T. Banks +15 more
core +1 more source
Thermodynamic stability of Fe/O solid solution at inner-core conditions
, 2000 We present a new technique which allows the fully ab initio calculation of the chemical potential of a substitutional impurity in a high-temperature crystal, including harmonic and anharmonic lattice vibrations.
Price, GD +5 more
core +1 more source