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Materias / palabras clave: Quantum chemistry; Palladium; Análisis químico; Elemento químico

Abstract We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the characteristics of the code (numerical integration, density fitting for the Coulomb pot...

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...

Materias / palabras clave: Quantum yield; Electron transport chain; Quenching (fluorescence); Fluorescence; Chlorophyll fluorescence; Photochemistry; Photosynthesis; Photosystem II; Chemistry; Yield (engineering); Excitation; Electron

Abstract ORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many‐body perturbation and coupled cluster theories, an...

We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-density approximation at each molecular-dyna...

This article describes recent technical developments that have made the total-energy pseudopotential the most powerful ab initio quantum-mechanical modeling method presently available. In addition to presenting technical...

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...

Materias / palabras clave: Ab initio; Hamiltonian (control theory); Basis set; Plane wave; Statistical physics; Ab initio quantum chemistry methods; Density functional theory; Electronic structure; Phonon; Degrees of freedom (physics and chemistry...

Materias / palabras clave: Chemistry; Dielectric; Ab initio; Electric field; Polarization (electrochemistry); Electrostatics; Wave function; Ab initio quantum chemistry methods; Chemical physics; Solvent; Solvent effects; Molecular physics

Metal halides perovskites, such as hybrid organic-inorganic CH3NH3PbI3, are newcomer optoelectronic materials that have attracted enormous attention as solution-deposited absorbing layers in solar cells with power conver...

The PROCHECK suite of programs provides a detailed check on the stereochemistry of a protein structure. Its outputs comprise a number of plots in PostScript format and a comprehensive residue-by-residue listing. These gi...

Materias / palabras clave: Hybrid functional; Range (aeronautics); Chemistry; Density functional theory; Computational chemistry; Function (biology); Coulomb; Thermodynamics; Physics; Materials science; Quantum mechanics; Composite material

Previous attempts to combine Hartree–Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their sim...

One possible reason for the continued neglect of statistical power analysis in research in the behavioral sciences is the inaccessibility of or difficulty with the standard material. A convenient, although not comprehens...

Starting from the screening in conductors, an algorithm for the accurate calculation of dielectric screening effects in solvents is presented, which leads to rather simple explicit expressions for the screening energy an...

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...

The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energy functional for US pseudopotentials can be...

Contracted Gaussian basis sets of triple zeta valence (TZV) quality are presented for Li to Kr. The TZV bases are characterized by typically including a single contraction to describe inner shells and three basis functio...

Materias / palabras clave: Aspirin; Mechanism (biology); Mechanism of action; Prostaglandin; Pharmacology; Chemistry; Action (physics); Medicine; Biochemistry; Physics; In vitro; Quantum mechanics

Materias / palabras clave: Semantic differential; Psychology; Pleasure; Arousal; Valence (chemistry); Cognitive psychology; Rating scale; Stimulus (psychology); Social psychology; Developmental psychology; Psychotherapist; Quantum mechanics

Materias / palabras clave: Sorption; Kinetics; Kinetic energy; Aqueous solution; Chemistry; Thermodynamics; Environmental chemistry; Physical chemistry; Adsorption; Physics; Quantum mechanics

Popular modern generalized gradient approximations are biased toward the description of free-atom energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients elimi...