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Materias / palabras clave: Tecnología; Desarrollo científico; Desarrollo tecnológico; Ciencia; Física; Química; Bioquímica; Biología molecular; Nanotechnology; Technology; Social aspects; Science; Physics; Chemistry; Biochemistry; Molecular...

We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl 3Br. We investigated the short-range orientational order using a recently developed classification method and we found that both p...

Strong coupling between light and molecular matter is currently attracting interest both in chemistry and physics, in the fast-growing field of molecular polaritonics. The large near-field enhancement of the electric fie...

Probing light–matter interaction at the nanometer scale is one of the most fascinating topics of modern optics. Its importance is underlined by the large span of fields in which such accurate knowledge of light–matte...

We report on a reversible structural phase transition of a two-dimensional system that can be locally induced by an external electric field. Two different structural configurations may coexist within a CO monolayer on Cu...

La química y la física son disciplinas científicas que abarcan un conjunto específico de teorías, cada una de ellas con sus propios conceptos y leyes. Aunque ambas disciplinas mantienen un estrecho contacto en vario...

Neutron star crusts are studied using a classical molecular dynamics model developed for heavy-ion reactions. After the model is shown to produce a plethora of the so-called pasta shapes, a series of techniques borrowed ...

Molecular dynamics simulations are used to study the dynamics of a single Al nanosphere (singlet) colliding with an aggregate of two Al nanospheres (doublet) with initial Ⅰ-shaped configuration. Depending on the initia...

Abstract While the ultra‐low velocity zones (ULVZs) may hold key information about deep Earth dynamics, their elusive state and origin remain enigmatic. Recent high‐pressure experiments suggest that ULVZs may origina...

Abstract Complex quantum simulation workflows are often hindered by incompatible wavefunction representations adopted across different algorithmic frameworks. In particular, the mismatch between the first- and second-qua...

In molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for studying transport properties in nonequilibriu...

Materias / palabras clave: Spectral line; Molecular spectroscopy; Diatomic molecule; Molecule; Chemistry; Physics; Astronomy; Organic chemistry

A molecular dynamics simulation method which can generate configurations belonging to the canonical (T, V, N) ensemble or the constant temperature constant pressure (T, P, N) ensemble, is proposed. The physical system of...

We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the o...

Correlation consistent and augmented correlation consistent basis sets have been determined for the second row atoms aluminum through argon. The methodology, originally developed for the first row atoms [T. H. Dunning, J...

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 new direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors. It appears that t...

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

Fil: Ondarse Álvarez, Danielys. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Fil: Ondarse Álvarez, Danielys. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina...

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...

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...

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...

Three recently proposed constant temperature molecular dynamics methods by: (i) Nosé (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 48, 1818 (1982)], and Evans and Morriss [Chem. Phys. 77, 63 (1983)...

New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed to achieve a balance between the internal (b...