Buscar
Mostrando ítems 1-10 de 80
The HSAB principle from a finite temperature grand‑canonical perspective
(Springer, 2017)
We provide a new proof for Pearson’s hard/
soft acid/base (HSAB) principle. Unlike alternative proofs,
we do not presuppose a simplified parabolic dependence
on the energy of the system with respect to changes in ...
The HSAB principle from a finite-temperature grand-canonical perspective
(Springer New York LLC, 2017)
© 2017, Springer-Verlag GmbH Germany.We provide a new proof for Pearson’s hard/soft acid/base (HSAB) principle. Unlike alternative proofs, we do not presuppose a simplified parabolic dependence on the energy of the system ...
Statistical mechanics of few-particle systems: Exact results for two useful models
(IOP Publishing, 2017-11)
The statistical mechanics of small clusters (n ∼ 10-50 elements) of harmonic oscillators and two-level systems is studied exactly, following the microcanonical, canonical and grand canonical formalisms. For clusters with ...
Asymmetric profils and prewetting lines in the filling of planar slits with Ne
(American Chemical Society, 2013-04)
The filling of slits with identical planar walls is investigated in the frame of the density functional theory. For this kind of slit, the confining potential is symmetric with respect to its central plane. Closed and open ...
A nonequilibrium statistical grand-canonical ensemble: Description in terms of flux operators
(Amer Inst PhysicsMelvilleEUA, 1998)
On the non‑integer number of particles in molecular system domains: treatment and description
(Springer, 2015-12)
The energy of an atomic or molecular systemundergoing Coulomb interactions is well known atthe integer numbers of its neutral or ionic configurations.Nevertheless, the physical domains (atoms in molecules)inside the whole ...
A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems
(American Institute of Physics, 2014-02)
In this article we introduce a simple grand canonical screening (GCS) approach to accurately compute vapor pressures from molecular dynamics or Monte Carlo simulations. This procedure entails a screening of chemical ...
THERMO-STATISTICAL THEORY OF KINETIC AND RELAXATION PROCESSES
(World Scientific Publ Co Pte LtdSingaporeSingapura, 2009)
Comportamento termodinâmico de cadeias de dímeros
(Universidade Federal de São CarlosUFSCarPrograma de Pós-Graduação em Física - PPGFCâmpus São Carlos, 2016-10-31)
In this Thesis we propose to describe the thermodynamical properties of dimer chains
in a one-dimensional lattice rstly considering q-states of chain orientation in the lattice
and secondly by a three states model where ...