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Dephasing by a Continuous-Time Random Walk Process
Dephasing Continuous-Time Random Walk Process Chemical Physics
2012/5/17
Stochastic treatments of magnetic resonance spectroscopy and optical spectroscopy require evaluations of functions like , where t is time, Q(s) is the value of a stochastic proc...
Bayesian approach to electron correlation in density functional theory
Bayesian electron correlation density functional theory Chemical Physics
2012/5/17
In the present communication the Bayesian conditional probability approach is applied to the wave function of a many-electron system that results in appearance of a quantum vector potential in the DFT...
Decoding Pure Rotational Molecular Spectra for Asymmetric Molecules
Pure Rotational Molecular Spectra Asymmetric Molecules Chemical Physics
2012/4/24
In this paper we demonstrate how asymmetric molecular rotational spectra may be introduced to students both "pictorially" and with simple formulae. It is shown that the interpretation of such spectra ...
Nonequilibrium Thermodynamics of Porous Electrodes
Nonequilibrium Thermodynamics Porous Electrodes Chemical Physics
2012/4/24
We review classical porous electrode theory and extend it to non-ideal active materials, including those capable of phase transformations. Using principles of non-equilibrium thermodynamics, we relate...
Structural, Electronic, and Vibrational Properties of Amino-adamantane and Rimantadine Isomers
Structural Electronic Vibrational Properties of Amino-adamantane Rimantadine Isomers Chemical Physics
2012/4/24
We performed a first principles total energy investigation on the structural, electronic, and vibrational properties of adamantane molecules, functionalized with amine and ethanamine groups. We comput...
Diffusion in Evaporating Polymer Solutions: A Model in the Dissipative Formalism of Nonequilibrium Thermodynamics
Diffusion Evaporation Nonequilibrium thermodynamics Thermal diffusion Onsager’s coefficients
2012/4/24
In this paper, diffusion in polymer solutions undergoing evaporation of solvent is modeled as a coupled heat and mass transfer problem with moving boundary condition within the framework of nonequilib...
We present a systematic hierarchy of approximations for {\it local} exact-decoupling of four-component quantum chemical Hamiltonians based on the Dirac equation. Our ansatz reaches beyond the trivial ...
Making the best of mixed-field orientation of polar molecules: A recipe for achieving adiabatic dynamics in an electrostatic field combined with laser pulses
mixed-field orientation of polar molecules recipe adiabatic dynamics electrostatic field laser pulses Chemical Physics
2012/4/24
We have experimentally and theoretically investigated the mixed-field orientation of rotational-state-selected OCS molecules and we achieve strong degrees of alignment and orientation. The applied mod...
Photo-driven Molecular Wankel Engine B$_{13}^+$
Photo-driven Molecular Wankel Engine Chemical Physics
2012/4/20
We report a molecular Wankel motor, the dual-ring structure B13+, driven by circularly-polarized infrared electromagnetic radiation, under which a guided uni-directional rotation of the outer ring is ...
On the vibron dressing in the one-dimensional macromolecular chains caused by the interaction with acoustic phonon modes
vibron polaron vibron–phonon interaction vibron dressing protein macromolecular chains
2012/4/20
We present a study of the physical properties of the vibrational excitation in the one-dimensional macromolecular chains, caused by the interaction with acoustical phonon modes. The influence of the t...
Photoisomerisation of trans-stilbene in solution may be directly assisted by solvent collisions
Photoisomerisation of trans-stilbene solution assisted solvent collisions Chemical Physics
2012/4/20
Gas phase thermal isomerization rates of trans-stilbene obey the Arrhenius law at T~300 K, indicating that intramolecular vibrational redistribution (IVR) is complete or not restrictive for the reacti...
A transferable ab-initio based force field for aqueous ions
transferable ab-initio force field aqueous ions Chemical Physics
2012/4/20
We present a new polarizable force field for aqueous ions (Li+, Na+, K+, Rb+, Cs+, Mg2+, Ca2+, Sr2+ and Cl-) derived from condensed phase ab-initio calculations. We use Maximally Localized Wannier Fun...
Characterisation of polystyrene coatings after plasma immersion ion implantation and adsorption of protein
Plasma immersion ion implantation X-ray reflectometry neutron reflectometry ellipsometry protein polystyrene
2012/4/20
A polystyrene film spun onto polished silicon substrates was implanted with either nitrogen or argon ions using plasma immersion ion implantation (PIII) and subsequently investigated by X-ray and neut...
Assessment of density functional approximations for the hemibonded structure of water dimer radical cation
Assessment of density functional approximations hemibonded structure water dimer radical cation Chemical Physics
2012/4/20
Due to the severe self-interaction errors associated with some density functional approximations, conventional density functionals often fail to dissociate the hemibonded structure of water dimer radi...
Pulsed rotating supersonic source used with merged molecular beams
Pulsed rotating supersonic source merged molecular beams Chemical Physics
2012/4/19
We describe a pulsed rotating supersonic beam source, evolved from an ancestral device [M. Gupta and D. Herschbach, J. Phys. Chem. A 105, 1626 (2001)]. The beam emerges from a nozzle near the tip of a...