Superior Title: An. (Asoc. Fís. Argent., En línea) 2019;01(30):1-5
Subject Terms: CCL2, CHCL3, C2CL4, CALCULOS DE QUIMICA CUANTICA, TEORIA DEL FUNCIONAL DE LA DENSIDAD, QUANTUM CHEMICAL CALCULATIONS, DENSITY FUNCTIONAL THEORY
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Superior Title: An. (Asoc. Fís. Argent., En línea) 2016;01(27):9-13
Subject Terms: TEORIA DE LOS CANALES ADIABATICOS, FUNCIONAL DE LA DENSIDAD, GAUSSIAN 4, FLUORESCENCIA INDUCIDA POR LASER, STATISTICAL ADIABATIC CHANNEL MODEL, DENSITY FUNCTIONAL THEORY, LASER INDUCED FLUORESCENCE
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Authors: Szybisz, L., Sartarelli, S.A.
Superior Title: AIP Adv. 2011;1(4)
Subject Terms: Adsorbate-substrate, Asymmetric profile, Attractive surfaces, External potential, First-order phase transitions, First-order wetting transitions, Grand canonical ensemble, Left-right symmetry, Planar walls, Pre-wetting, Single Wall, Symmetry-breaking, Wetting temperature, Density functional theory, Free energy, Geometry, Physisorption, Wetting, Filling
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Authors: Alkorta, I., Elguero, J., Provasi, P.F., Pagola, G.I., Ferraro, M.B.
Superior Title: J Chem Phys 2011;135(10)
Subject Terms: Chiral discrimination, Hartree-fock, Homogeneous electric field, Isotropic medium, Lithium cations, Nuclear magnetic shieldings, Nuclear shielding, Chirality, Density functional theory, Enantiomers, Lithium, Magnetic field effects, Magnetic shielding, Magnetism, Nuclear magnetic resonance spectroscopy, Positive ions, Electric field effects, cation, organometallic compound, article, chemistry, conformation, electrochemical analysis, quantum theory, Cations, Electrochemical Techniques, Magnetic Resonance Spectroscopy, Molecular Conformation, Organometallic Compounds
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Authors: Sartarelli, S.A., Szybisz, L.
Superior Title: J Chem Phys 2010;132(6)
Subject Terms: Ab initio, Capillary condensation, Coexistence curve, Critical temperatures, Density profile, Experimental data, Fluid atoms, Liquid-vapor interface, Pair potential, Planar slit, Pre-wetting, Semi-infinite, Single Wall, Spontaneous symmetry breaking, Triple points, Vapor films, Well depth, Adsorption, Alkali metals, Phase interfaces, Phase transitions, Surface tension, Vapors, Density functional theory
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Authors: Sánchez, V.M., Sued, M., Scherlis, D.A.
Superior Title: J Chem Phys 2009;131(17)
Subject Terms: A-density, Acid-base equilibria, Atomic coordinate, Car-Parrinello molecular dynamics simulations, Car-Parrinello simulation, Computational costs, Constant of motion, Continuum model, Continuum solvents, Dielectric functions, Dielectric medium, Electronic density, Electronic structure calculations, Experimental research, First-principles, Interfacial region, Kohn-Sham potential, Molecular dynamics simulations, Molecular mechanism, Multigrid methods, Periodic boundary conditions, Plane-wave basis set, Poisson problem, Self-consistent calculation, Solid-liquid interfaces, TiO, Two-dimension, Water interface, Continuum mechanics, Density functional theory
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Authors: Szybisz, L., Sartarelli, S.A.
Superior Title: J Chem Phys 2008;128(12)
Subject Terms: Absorption, Argon, Density functional theory, Phase interfaces, Density profiles, Fluid argon, Symmetry breaking, Carbon dioxide, adsorption, chemical model, chemistry, computer simulation, note, surface property, Models, Chemical, Surface Properties
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Authors: Bergero, Federico Daniel, Alvaro, Cecilia Elisabeth Silvana, Sbarbati Nudelman, Norma, Ramos de Debiaggi, Susana
Superior Title: An. (Asoc. Fís. Argent., En línea) 2006;01(18):52-54
Subject Terms: TEORIA DE LA FUNCIONAL DENSIDAD, UNION HIDROGENO, SUSTITUCION NUCLEOFILICA AROMATICA, 2-GUANIDINOBENCIMIDAZOL, DENSITY FUNCTIONAL THEORY, HYDROGEN BOND, AROMATIC NUCLEOPHILIC SUBSTITUTION, 2- GUANIDINOBENZIMIDAZOLE
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Authors: Melo, J.I., De Azúa, M.C.R., Peralta, J.E., Scuseria, G.E.
Superior Title: J Chem Phys 2005;123(20)
Subject Terms: Density functional theory, Douglas-Kroll-Hess approximation, Heavy elements, Quasirelativistic approach, Approximation theory, Hamiltonians, Perturbation techniques, Probability density function, Nuclear magnetic resonance
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Subject Terms: CCL2, CHCL3, C2CL4, CALCULOS DE QUIMICA CUANTICA, TEORIA DEL FUNCIONAL DE LA DENSIDAD, QUANTUM CHEMICAL CALCULATIONS, DENSITY FUNCTIONAL THEORY
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Subject Terms: TEORIA DE LOS CANALES ADIABATICOS, FUNCIONAL DE LA DENSIDAD, GAUSSIAN 4, FLUORESCENCIA INDUCIDA POR LASER, STATISTICAL ADIABATIC CHANNEL MODEL, DENSITY FUNCTIONAL THEORY, LASER INDUCED FLUORESCENCE
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Authors: Samiee, F., Pedron, F.N., Estrin, D.A., Trevani, L.
Subject Terms: Chemical bonds, Hot springs, Molecular dynamics, Phenols, Spectroscopic analysis, Classical molecular dynamics, Degree of decomposition, H-bonding interaction, Hot compressed water, Quantum calculation, Spectroscopic studies, Time dependent density functional theory calculations, UV-Visible spectra, Density functional theory
Authors: Gester, R.M., Georg, H.C., Canuto, S., Cristina Caputo, M., Provasi, P.F.
Subject Terms: Ammonia, Chemical shift, Computer simulation, Density functional theory, Deuterium, Molecules, Monte Carlo methods, Nuclear magnetic resonance, Shielding, Spin dynamics, Time varying systems, Vapors, Ammonia molecules, Chemical shielding, Density functional theory calculations, Deuterated liquids, Electronic polarization, Experimental values, Geometry relaxation, Hydrogen bonded molecules, Iterative procedures, Lennard-Jones potential, Liquid ammonia, Liquid chemicals, Monte Carlo Simulation, Pure solvents, QM/MM method, Solvent molecules, Spin couplings, Spin-spin coupling constants
Authors: Gravielle, M.S., Bocan, G.A., Muiño, R.D.
Subject Terms: Ag(111) surface, Coherent addition, Density-functional theory calculations, Distorted-wave theory, Eikonal approximations, Energy ranges, Grazing scattering, High reactivity, Impact energy, Interference patterns, Metal surfaces, Density functional theory, Diffraction patterns, Interferometry, Projectiles, Surface potential, Surface properties, Atoms
Authors: Oña, O.B., Ferraro, M.B., Facelli, J.C.
Subject Terms: copper-silicon clusters, genetic algorithms, global optimisation, Density functional theory, Global optimization, Structural optimization, Density functional theory studies, Endohedral clusters, Energy calculation, Modified genetic algorithms, Nanotechnology research, Parallel genetic algorithms, Silicon clusters, Clustering algorithms
Authors: Faraggi, M.N., Golovach, V.N., Stepanow, S., Tseng, T.-C., Abdurakhmanova, N., Kley, C.S., Langner, A., Sessi, V., Kern, K., Arnau, A.
Subject Terms: Antiferromagnetism, Atoms, Calculations, Ferromagnetic materials, Ferromagnetism, Magnetic couplings, Magnetic moments, Manganese, Metals, Nickel, Organometallics, Spin polarization, Transition metals, 3d transition metals, Antiferro-magnetic interactions, Antiferromagnetic correlations, Ferromagnetic coupling, First-principles density functional theory, Magnetization curves, Metal organic coordination, Spin magnetic moments, Density functional theory
Authors: Cugliandolo, L.F., Déjardin, P.-M., Lozano, G.S., Van Wijland, F.
Subject Terms: Colloids, Degrees of freedom (mechanics), Differential equations, Stochastic systems, Collective modes, Colloidal particle, Dynamical density functional theories, Langevin equation, Langevin process, Rotation state, Rotational degrees of freedom, Stochastic dynamics, Density functional theory
Subject Terms: aprotic solvents, aromatic nucleophilic substitution, biological amines, dimer nucleophile mechanism, hydrogen bonding, Amines, Amino acids, Aromatization, Calculations, Continuum mechanics, Copyrights, Density functional theory, Dimers, Hydrogen, Kinetic theory, Kinetics, Nucleophiles, Quantum chemistry, Solvents, Toluene, 1-chloro-2, 4-dinitrobenzene, Ab initio density functional theories (DFT), Basis set superposition errors, Dimer nucleophile mechanisms, Quantum chemical calculations, Specific hydrogen bondings, Hydrogen bonds
Subject Terms: Computer graphics, Density functional theory, Dynamics, Molecules, Program processors, Quantum theory, Chemical environment, Complex environments, Exchange correlation energy, Gaussian basis functions, Graphics Processing Unit, Kohn Sham equations, Molecular environment, Time dependent density functional theory, Hamiltonians, bacterial protein, flavohemoprotein, Bacteria, formamide, formamide derivative, heme, hemoprotein, iron, water, chemistry, electron, molecular dynamics, Bacterial Proteins, Electrons, Formamides
Authors: Murgida, G.E., Vildosola, V., Ferrari, V., Llois, A.M.
Subject Terms: A. Ceria, A. Diluted magnetic oxides, D. Charge localization, Ce 4f state, Cerium oxides, Charge localization, Co-doped, Cobalt atoms, Density functional theory calculations, Deoxygenations, Diluted magnetic oxide, Electronic correlation, Excess electrons, Magnetic impurity, Relative stabilities, Vacancy sites, Cerium, Cerium compounds, Cobalt, Density functional theory, Impurities, Oxygen, Oxygenation, Oxygen vacancies