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PHIPPS LAGRANGIAN AND HAMILTONIAN
(Plenum Publ CorpNew York, 1994)
Modified local exchange and kinetic energy functionals for atomic systems
(Elsevier, 1997)
New local functionals for the kinetic and Hartree-Fock exchange energy of atoms are proposed. They are of the following general form: T[ρ] =22/3CF ∫ ∑σρ5/3 σf(r,ρ σ)dr. The function f(r,ρσ), except for two adjustable ...
Molecular structure and bonding of copper cluster monocarbonyls CunCO (n=1-9)
(AMER CHEMICAL SOC, 2006)
In this work we analyze CO binding on small neutral copper clusters, Cu-n (n = 1-9). Molecular structures and reactivity descriptors of copper clusters are computed and discussed. The results show that the condensed Fukui ...
A Fukui function-guided genetic algorithm. Assessment on structural prediction of Sin (n = 12–20) clusters
(John Wiley and Sons Inc., 2017)
Analytic evaluation of the gradient and Hessian of molecular potential energy functions
(Elsevier Science BvAmsterdamHolanda, 2007)
Desalination of water by reverse osmosis using gravitational potential energy and wind energy
(ELSEVIER SCIENCE BV, 2009)
This paper proposes ail alternative configuration to conventional reverse osmosis (RO) desalination systems by incorporating the use of gravitational potential energy. The proposal suggests a model that can be viewed as ...
Simple potential models for carbon 1s ionization energies using infrared mean dipole moment derivatives
(Elsevier Science BvAmsterdamHolanda, 2000)