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Modified genetic algorithms to model cluster structures in medium-sized silicon clusters: Si18 - Si60
(2006)
This paper presents the results obtained using a genetic algorithm (GA) to search for stable structures of medium-size silicon clusters. This is the third report in which a GA coupled with the MSINDO semiempirical molecular ...
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 ...
Coexistence of MLCT Excited States of Different Symmetry upon Photoexcitation of a Single Molecular Species
(American Chemical Society, 2019-02)
Photoexcitation of [Ru(tpy)(bpy)(μ-CN)Ru(py) 4 Cl] 2+ ([RuRu] 2+ ) at 387 nm results in the population of two 3 MLCT excited states of different symmetry that coexist on the nanosecond scale. Common to both states is an ...
UNDERSTANDING AND USING THE ELECTRON LOCALIZATION FUNCTION
Electron localization function (ELF) helps in understanding the empirical concept of electron localization, specially the pair electron localization in the spirit of Lewis structures. This chapter discusses the principal ...
The EDGE-CALIFA survey: The influence of galactic rotation on the molecular depletion time across the Hubble sequence
(Wiley Blackwell Publishing, Inc, 2018-04)
We present a kpc-scale analysis of the relationship between the molecular depletion time (τdepmol ) and the orbital time (τorb) across the field of 39 face-on local galaxies, selected from the EDGE-CALIFA sample. We find ...
Some remarks on the interpretation of the local atomic reactivity indices within the Klopman Peradejordi Gomez (KPG) method. I. Theoretical analysis
(RJPBCS Research Journal Pharmaceutical, 2018)
The Klopman-Peradejordi-Gomez method relates the variation of a biological activity, measured in vivo or in vitro, with the variation of the numerical values of a set of local atomic reactivity indices (LARIs). The ...
Stretching of BDT-gold molecular junctions: thiol or thiolate termination?
(Royal Soc Chemistry, 2015)
Unoccupied interface and molecular states in thiol and dithiol monolayers
(American Chemical Society, 2017)
The electronic structure of self-assembled monolayers (SAMs) formed by thiols of different lengths and dithiol molecules bound to Au(111) has been characterized. Inverse photoemission spectroscopy (IPES) and density ...
The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence
(American Chemical Society, 2006-10)
The sign change of the intermolecular 2hJ(F,F) coupling in the (HF)2 dimer as a function of the F-F distance is discussed by means of the CLOPPA method. It is found that it is due to the competition of positive and negative ...
Ultraviolet Absorption Bands and Electronic Charge Transfers in Singlet Excited States of Sulfur Aromatic Heterocycles
(SPECTROSCOPY LETTERS, 2005)
Indoline-2-thione (BC), benzimidazole-2-thione (BN), benzoxazole-2-thione (BO), and benzothiazole-2-thione (BS) define an interesting series of aromatic compounds containing a NCS synthonic unit in a heterocyclic ring of ...