• No se han encontrado resultados

Ab initio Molecular Dynamics

Collective ionic dynamics in the liquid Na Cs alloy: An ab initio molecular dynamics study

Collective ionic dynamics in the liquid Na Cs alloy: An ab initio molecular dynamics study

... orbital-free ab initio molecular dynamics 共 OF-AIMD 兲 method which by eliminat- ing the orbitals of the KS formulation provides a simulation method where the number of variables describing the ...

14

Microscopic dynamics in the liquid Li Na alloy: An ab initio molecular dynamics study

Microscopic dynamics in the liquid Li Na alloy: An ab initio molecular dynamics study

... orbital-free ab initio molecular dynamics method combined with local pseudopotentials derived within the same ...Kohn-Sham ab initio ...Similar molecular dynamics ...

14

Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study

Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study

... Molecular dynamics 共MD兲 simulations have become an essential technique in the study of a wide variety of con- densed matter ...Classical molecular dynamics 共 CMD 兲 techniques are easy to apply ...

13

Elucidating catalytic mechanisms of glycoside hydrolases and transferases by means of ab initio molecular dynamics simulations

Elucidating catalytic mechanisms of glycoside hydrolases and transferases by means of ab initio molecular dynamics simulations

... large systems during long periods of time thanks to the validity of several assumptions, which enable to reduce computational costs (Leach, 2001). The first one is the Born-Oppenheimer approximation, which allows ...

167

5. ESTUDIO TEÓRICO DE LAS PROPIEDADES MOLECULARES Y GLOBALES DE LOS LÍQUIDOS.

5. ESTUDIO TEÓRICO DE LAS PROPIEDADES MOLECULARES Y GLOBALES DE LOS LÍQUIDOS.

... Los desplazamientos de frecuencias vibracionales en líquidos han sido calculados por medio de simulaciones realizadas en el marco de un esquema distinto al descripto previamente. En efecto, se efectuaron simulaciones por ...

5

Estudios AB Initio de las interacciones electronicas y estructurales de nano hibridos organico minerales

Estudios AB Initio de las interacciones electronicas y estructurales de nano hibridos organico minerales

... geometría molecular de las tintas cambia ligeramente pero las propiedades electrónicas de los sistemas tinta@nanotubo son di- ferentes por el connamiento ...

109

Ab initio studies of propene epoxidation on oxidized silver surfaces

Ab initio studies of propene epoxidation on oxidized silver surfaces

... The ab initio density functional calculations for the partial oxidation of propylene were carried out using the DACAPO code 26 , which expands the wavefunctions in a plane-waves basis set 27 , and uses ...

8

Ab initio analysis of superstructures revealed by STM on bilayer graphene

Ab initio analysis of superstructures revealed by STM on bilayer graphene

... images show bright zones indicating tunnel current maxima, which form triangular structures with periodicities much larger than the graphite lattice constant. These superlattice constants correspond to the periodicities ...

9

Beyond Jablonski diagrams in organic systems: ab initio studies of substituted benzene derivatives

Beyond Jablonski diagrams in organic systems: ab initio studies of substituted benzene derivatives

... the molecular orbitals that describe the ex- citation of the CT state, because when the electron is transferred from the donor to the acceptor moiety, the orbitals are decoupled by the torsional coordinate, so the ...

238

Physical and chemical characterization of Pt12 nCun clusters via ab initio calculations

Physical and chemical characterization of Pt12 nCun clusters via ab initio calculations

... The primary objective of this study is to understand the influence of the relative concentrations of Pt and Cu atoms on the geometrical, electronic, and chemical properties of a 12 atom Pt–Cu cluster. The stability ...

8

Ab initio electronic structure calculations for metallic intermediate band formation
in photovoltaic materials

Ab initio electronic structure calculations for metallic intermediate band formation in photovoltaic materials

... detailed ab ini- tio quantum-mechanic calculations made for semiconductor alloy compounds with several transition element substitutes such as Sc, Ti, V, Cr, ...

10

ARCIMBOLDO, a supercomputing method for crystallographic ab initio protein structure solution below atomic resolution

ARCIMBOLDO, a supercomputing method for crystallographic ab initio protein structure solution below atomic resolution

... classical molecular replacement models but could provide small fragments close enough to the tar- get structure without it being possible to predict beforehand which should have low enough geometrical deviation to ...

119

Estudio de las transiciones vibrónicas del radical CH, en el medio interestelar

Estudio de las transiciones vibrónicas del radical CH, en el medio interestelar

... Four electronic transitions are proposed from the ground state to the Rydberg states: X- 3dσ, X-3dδ, X-4dσ, X-4sσ of CH. The study includes predictions of properties that may facilitate its interstellar detection: ...

53

Self Assembly behavior of amphiphilic janus dendrimers in water: a combined experimental and coarse grained molecular dynamics simulation approach

Self Assembly behavior of amphiphilic janus dendrimers in water: a combined experimental and coarse grained molecular dynamics simulation approach

... the molecular structure of the amphiphiles to form that edges in micelles is that their packing parameter factor accomplish v/a o l c < 1/3, where v is the volume of ...

113

Desarrollo bioinformático y modelado in silico para el análisis del ajuste inducido en las enzimas citocromo P450

Desarrollo bioinformático y modelado in silico para el análisis del ajuste inducido en las enzimas citocromo P450

... acoplamiento molecular entre CYP2C9 y PPC (Sybyl FlexX, Autodock 4 y Yeti 8) [114, 136, ...mecanismo molecular (algoritmos de acoplamiento ...enfoque ab-initio mediante el paquete de software ...

110

Estudi de la reactivitat de catalases mitjançant dinàmica molecular ab initio

Estudi de la reactivitat de catalases mitjançant dinàmica molecular ab initio

... Sampling of the vertical energy gap over the relevant ET timescale (ns) is crucial to obtain converged results for the parameters of the ET (Blumberger, 2008). Therefore, we performed a ~20 nanosecond classical ...

371

Is spillover relevant for hydrogen adsorption and storage in porous carbons doped with palladium nanoparticles?

Is spillover relevant for hydrogen adsorption and storage in porous carbons doped with palladium nanoparticles?

... 100-200 fs), it looks extremely unlikely that the hydrogen atoms may travel to the graphene layer at times longer than the simulation times of 1 ps. Although variations of either the molecule orientation or the incidence ...

28

The role of d orbital polarization on rhodium cluster collisions

The role of d orbital polarization on rhodium cluster collisions

... collision dynamics and observed that since the system is forced into a state that is not the ground state it is more likely to evolve into high symmetry excited state ...the dynamics is far from constant, ...

7

Diseño de nuevos materiales duros por métodos AB Initio

Diseño de nuevos materiales duros por métodos AB Initio

... amica molecular y simulaci´ on atom´ıstica [8, 37, ...amica molecular para ´ atomos y mol´ eculas, medio continuo para modelaci´ on de materiales y simulaci´ on de procesos para bloques de material [1, 39], ...

80

Propiedades estructurales y dinámicas del Berilio, Calcio y Bario líquidos. Un estudio de dinámica molecular ab initio sin orbitales (OF-AIMD)

Propiedades estructurales y dinámicas del Berilio, Calcio y Bario líquidos. Un estudio de dinámica molecular ab initio sin orbitales (OF-AIMD)

... amica molecular (MD) con potenciales interi´ onicos realistas son tambi´ en una herramienta muy ´ util para la investigaci´ on de los l´ıquidos a un nivel mi- crosc´ opico, dado que aportan informaci´ on detallada ...

81

Show all 4191 documents...

Related subjects