搜索结果: 1-15 共查到“理论物理学 molecular”相关记录40条 . 查询时间(0.078 秒)
Electronic structure of solid nitromethane:Effects of high pressure and molecular vacancies
Electronic structure solid nitromethane high pressure and molecular vacancies
2015/10/16
The combined effect of pressure and molecular vacancies on the atomic structure and electronic properties of solid nitromethane, a prototypical energetic material, is studied at zero temperature.The s...
Hole digging in ensembles of tunneling molecular magnets
Quantum tunneling magnetic molecules monte carlo simulation tunnel lorentz line shape crystal
2014/12/20
The nuclear spin-mediated quantum relaxation of ensembles of tunneling magnetic molecules causes a “hole” to appear in the distribution of internal fields in the system. The form of this hole and its ...
Reply to “Comment on ‘Hole digging in ensembles of tunneling molecular magnets’ ”
Bias magnetization the molecular rotation the monte carlo simulation magnetization relaxation lattice
2014/12/20
Our work has argued for a particular scaling form governing the distribution M(ξ,t) of magnetization over bias ξ, for a system of dipolar-interacting molecular spins. This form, which was found in Mon...
Molecular-dynamics Simulations of Stacking-fault-induced Dislocation Annihilation in Pre-strained Ultrathin Single-crystalline Copper Films
Molecular dynamics dynamic deformation metal structure
2014/12/19
We report results of large-scale molecular-dynamics (MD) simulations of dynamic deformation under biaxial tensile strain of pre-strained single-crystalline nanometerscale- thick face-centered cubic (f...
On the divergence of time-dependent perturbation theory applied to laser-induced molecular transitions: Analytical calculations (1)
time-dependent perturbation theory laser-induced molecular transitions Analytical calculations Mathematical Physics
2012/4/18
Shaped laser pulses are a powerful tool to induce population transfer between electronic molecular states, and time-dependent perturbation theory is suitable for a description of such a transfer in we...
A novel canonical dual computational approach for prion AGAAAAGA amyloid fibril molecular modeling
Mathematical Canonical Duality Optimization Theory Two-body The-oretical Physics Structural Bioinformatics Technology
2011/10/9
Abstract: Many experimental studies have shown that the prion AGAAAAGA palindrome hydrophobic region (113-120) has amyloid fibril forming properties and plays an important role in prion diseases. Howe...
Increased Brownian force noise from molecular impacts in a constrained volume
Brownian force noise molecular impacts constrained volume
2011/8/17
Abstract: We report on residual gas damping of the motion of a macroscopic test mass enclosed in a nearby housing in the molecular flow regime. The damping coefficient, and thus the associated thermal...
Supersymmetry identifies molecular Stark states whose eigenproperties can be obtained analytically
orientation alignment Stark effect combined fields induced-dipole interaction supersymmetry
2011/7/28
Supersymmetry identifies molecular Stark states whose eigenproperties can be obtained analytically.
Quantum Zeno-based control mechanism for molecular fragmentation
Quantum Zeno-based molecular fragmentation mechanism
2011/9/14
Within a scenario grounded on the quantum Zeno effect, a quantum control mechanism is proposed for molecular fragmentation processes. In particular, we focus on the van der Waals Ne-Br2 complex, which...
The Lennard-Jones Potential Minimization Problem for Prion AGAAAAGA Amyloid Fibril Molecular Modeling
Lennard-Jones Potential Minimization Problem Lennard-Jones Potential Well van der Waals radii
2011/7/26
The Lennard-Jones Potential Minimization Problem for Prion AGAAAAGA Amyloid Fibril Molecular Modeling.
The Lennard-Jones Potential Minimization Problem for Prion AGAAAAGA Amyloid Fibril Molecular Modeling
Lennard-Jones Potential Minimization Problem, Lennard-Jones Potential Well, van der Waals radii
2011/9/13
The simplified Lennard-Jones (LJ) potential minimization problem is minimize f(x) = 4
N
Xi=1
N
X j=1,ject to x 2 Rn,
where τij = (x3i−2−x3j...
Probing the magnetic ground state of the molecular Dysprosium triangle
magnetic ground state molecular Dysprosium triangle
2010/11/18
We present zero eld muon spin lattice relaxation measurements of a Dysprosium triangle molecular magnet. The local magnetic elds sensed by the implanted muons indicate the coexistence of static and ...
Effect of Dephasing on Electron Transport in a Molecular Wire: Green's Function Approach
Effect Electron Transport Molecular Wire Green's Function Approach
2010/11/19
The effect of dephasing on electron transport through a benzene molecule is carefully examined
using a phenomenological model introduced by B¨uttiker. Within a tight-binding framework all the calcula...
Molecular magnets stand in line（图）
Molecular magnets in line conventional electronic circuits
2010/11/30
Researchers in Europe have succeeded in creating molecular magnets capable of adopting a preferred orientation on a gold surface. The result is an important advance for the burgeoning field of spintro...
A Quantum Algorithm for Molecular Dynamics Simulation
Quantum Algorithm Molecular Dynamics Simulation
2010/4/9
Quantum computers could potentially simulate the dynamics of systems such as polyatomic molecules on a much larger scale than classical computers. We investigate a general quantum computational algori...
