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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...

A comprehensive study of the structural, cohesive and electronic properties of several stable, metastable and non-stable intermetallic phases (IPs) of the Ni–In and Ni–Sn systems have been performed by ab initio dens...

This paper analyzes the contemporary debate about ESG – Environment, Social, Governance – using economic insights from Austrian Economics; particularly, on entrepreneurship, agency, and information asymmetry. These i...

Accelerated molecular dynamics and quantum conductance calculations are employed to shed light onto the electrochemical properties of the Au|1,8-octanedithiol|Au junction. Widely different contact geometries with varying...

BackgroundThe surface subsidence induced by coal seam mining represents a continuous dynamic evolution process. Constructing a full-time perdition model for surface subsidence in goafs holds significant theoretical and p...

Subsurface energy transition aims to mitigate climate change impacts by reducing carbon emissions while addressing energy needs through utilization of sustainable subsurface resources. It involves harnessing underground ...

Thorium and its compounds (carbides and nitrides) are being investigated as possible materials to be used as nuclear fuels for Generation-IV reactors. As a first step in the research of these materials under irradiation,...

Bharat Gurnani,1 Kirandeep Kaur2 1Department of Cataract, Cornea and Refractive Surgery, Gomabai Netralaya and Research Centre, Neemuch, MP, 458441, India; 2Department of Cataract, Pediatric Ophthalmology and Strabismus,...

We report here the virtual screening design, synthesis and activity of eight new inhibitors of SphK1. For this study we used a pre-trained Graph Convolutional Network (GCN) combined with docking calculations. This explor...

In the course of our studies on 3H-1,2-dithiole-3-thione synthesis, a serendipitous reactivity with á-haloketones, in the presence of excess of potassium iodide, has been observed. Instead of the expected reaction of th...

The relative-rate technique has been used to obtain the rate coefficients for the reactions of the saturated aldehydes (SA): Octanal (OCT) CH3(CH2)6C(O)H and Nonanal (NON) CH3(CH2)7C(O)H with OH radicals and Cl atoms at ...

Diels-Alder betweennitroalkenes derived from a sugar scaffold and cyclopentadiene were examined.Depending on chemical structure of nitroalkene and polarity of solvent used,the reaction proceeded via the formation of a ni...

The ability of phytochromes (Phy) to act as photointerconvertible light switches in plants and microorganisms depends on key interactions between the bilin chromophore and the apoprotein that promote bilin attachment and...

El Negrillar volcanic field is one of the most voluminous monogenetic volcanic fields so far identified in the Central Volcanic Zone (CVZ) of the Andes: its lava field comprises 84 eruptive phases from 35 small eruptive ...

Topicality of comparative study in Foreign Direct Investments (FDI) is determined by the need to deepen analysis of economic activity challenges and opportunities related to cross-border investments. Research in FDI tren...