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Interrelations between EOS parameters and cohesive energy of transition metals: Thermostatistical approach, ab initio calculations and analysis of “universality” features
(Pergamon-Elsevier Science Ltd, 2017-08-21)
We present a theoretical analysis of the equation of state (EOS) of metals using a quasi-harmonic Einstein model with a dimensionless cohesive energy versus distance function (F(z)) involving the Wigner-Seitz radius and a ...
Optimizing configurations for determining the magnetic model based on ab initio calculations
(Cornell University, 2020-06)
In this paper, it is presented a novel strategy to optimize the determination of magnetic couplings by using ab-initio calculations of the energy. This approach allows determining efficiently, in terms of a proposed effective ...
Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study
(American Chemical Society, 2003-06-03)
The full conformational space of N-acetyl-L-glutamine-N-methylamide was explored by ab initio (RHF/3-21G and RHF/6-31G(d)) and DFT (B3LYP/6-31G(d)) computations. On the Ramachandran hypersurface of four independent variables, ...
TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials
(Elsevier Science, 2016-07)
We present the TRIQS/DFTTools package, an application based on the TRIQS library that connects this toolbox to realistic materials calculations based on density functional theory (DFT). In particular, TRIQS/DFTTools together ...
Conformational and electronic study of N-phenylalkyl-3,4-dichloromaleimides: Ab initio and DFT study
(John Wiley & Sons Inc, 2003-02-19)
A conformational and electronic study on N-phenylalkyl-3,4-dichloromaleimides, a new series of antifungal compounds, was carried out. In this study ab initio [RHF/3-21G and RHF/6-31G(d)] and density functional theory ...
Ring inversion in 1,4,7 cyclononatriene and analogues: Ab initio and DFT calculations and topological analysis
(John Wiley & Sons Inc, 2008-01-30)
The multidimensional conformational potential energy hypersurfaces (PEHSs) for cis-cis-cis 1,4,7 cyclononatriene (I), Tribenzocyclononatriene (TBCN) (II), and cis-cis-cis cyclic triglycine (III) were comprehensively ...
Thermophysical systematics of Ni3In and Ni3Sn compounds: Ab initio database and interrelations
(Pergamon-Elsevier Science Ltd, 2020-12)
The subject of the paper is the use of density-functional-theory methods to determine the zero-kelvin cohesive and elastic properties, as well as the vibrational contribution to the thermal properties of the Ni3X (X = ...
Adhesion and bonding of Pt/Ni and Pt/Co overlayers: density functional calculations
(Pergamon-Elsevier Science Ltd, 2006-04)
The electronic and energetic properties of bimetallic surfaces Pt/Ni(111) and Pt/Co(111) are examined using the FP-LAPW (Full-Potential Linearized Augmented Plane Wave) method by means of spin-polarized and non-polarized ...
Ab Initio and DFT Study of the conformational Energy Hypersurface of cyclic Gly-Gly-Gly
(American Chemical Society, 2009-10)
The multidimensional conformational potential energy hypersurface (PEHS) of cyclic Gly-Gly-Gly (1,4,7triazonane-2,5,8-trione) was comprehensively investigated at the Hartree-Fock (RHF/6-31G(d)) level of theory. The equilibrium ...