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Ab initio effective core potentials (ECP’s) have been generated to replace the innermost core electron for third-row (K–Au), fourth-row (Rb–Ag), and fifth-row (Cs–Au) atoms. The outermost core orbitals—correspo...

A consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn. The ECP’s are derived from all-electron numer...

Ab initio effective core potentials (ECP’s) have been generated to replace the Coulomb, exchange, and core-orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg. For the sec...

Abstract CHARMM ( C hemistry at HAR vard M acromolecular M echanics) is a highly flexible computer program which uses empirical energy functions to model macromolecular systems. The program can read or model build struct...

ADVERTISEMENT RETURN TO ISSUEArticleNEXTAb Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force FieldsP. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisc...

An efficient method for the calculation of the interactions of a 2m factorial experiment was introduced by Yates and is widely known by his name.The generalization to 3m was given by Box et al. [1].Good [2] generalized t...

Contracted Gaussian basis sets for molecular calculations are derived from uncontracted (12,8) and (12,9) sets for the neutral second row atoms, Z=11–18, and for the negative ions P−, S−, and Cl−. Calculations on...

We present an efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set. In the first part the application of Pulay's DIIS method (direct inversion ...

We present a simple procedure to generate first-principles norm-conserving pseudopotentials, which are designed to be smooth and therefore save computational resources when used with a plane-wave basis. We found that the...

Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles phonon calculations cannot be overly emp...

In the past, basis sets for use in correlated molecular calculations have largely been taken from single configuration calculations. Recently, Almlöf, Taylor, and co-workers have found that basis sets of natural orbital...

A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calcu...

"CO2 thickeners have the potential to be a game changer for enhanced oil recovery, carbon capture utilization and storage, and hydraulic fracturing. Thickener design is challenging due to polymers’ low solubility in su...

El análisis estadístico es fundamental en el campo de la investigación epidemiológica. De todas maneras, el software comercial para análisis estadístico es demasiado caro para un uso personal. Algunos programas gra...

The present paper poses a new method for computing the rotation of a ball in sport training situations, when the ball is approaching the goal line. The proposed method significantly reduces the hardware requirements asso...

Las características conformacionales y electrónicas del acido valproico (vpa), valpramida (vpd), valproato de etilo (evp), valproato de propilo (pvp), valproato de butilo (bvp), valproato de isobutilo (ibvp) y valproat...

A short synthetic approach allowed the preparation, in two steps, of (3S,4R)- and (3R,4R)-2- methylene-3-hydroxy-4-(hydroxymethyl)-γ-butyrolactones from 2,3-O-(3-pentylidene)-D-glyceraldehyde, with overall yields of 32 ...

"Vaca Muerta Formation in Neuquén Basin, Argentina, is one of the great worldwide promises given its potential as a non-conventional reservoir. Because of the intrinsic heterogeneity and low permeability, hydraulic frac...

VESTA is a three-dimensional visualization system for crystallographic studies and electronic state calculations. It has been upgraded to the latest version, VESTA 3 , implementing new features including drawing the exte...

Preface to the Fourth Edition. 1 Biomechanics as an Interdiscipline. 1.0 Introduction. 1.1 Measurement, Description, Analysis, and Assessment. 1.2 Biomechanics and its Relationship with Physiology and Anatomy. 1.3 Scope ...

Recent extensions of the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids are described. Furthermore the method for calculating semilocal pseudopotential mat...

Abstract A description of the ab initio quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon can be treated with wave functions ranging from the simplest closed‐shell case up t...

Hybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hartree–Fock) exchange is computationally exp...

Since its introduction in 2001, MrBayes has grown in popularity as a software package for Bayesian phylogenetic inference using Markov chain Monte Carlo (MCMC) methods. With this note, we announce the release of version ...