Results 61 to 70 of about 1,657,402 (197)

Chemical reaction dynamics [PDF]

Proceedings of the National Academy of Sciences, 2008
Understanding the motions of the constituent atoms in reacting molecules lies at the heart of chemistry and is the central focus of chemical reaction dynamics. The most detailed questions one can ask are about the evolution of molecules prepared in a single quantum state to products in individual states, and both calculations and experiments are ...
openaire   +1 more source

Out-of-plane pion emission in relativistic heavy ion collisions: Spectroscopy of Delta resonance matter [PDF]

, 2006
Azimuthal correlations of pions are studied with the quantum molecular dynamics model. Pions are preferentially emitted perpendicular to the reaction plane.
Bass, Steffen A., Greiner, Walter, Hartnack, Christoph, Stöcker, Horst   +3 more
core  

Stochastic single-molecule dynamics of synaptic membrane protein domains

, 2016
Motivated by single-molecule experiments on synaptic membrane protein domains, we use a stochastic lattice model to study protein reaction and diffusion processes in crowded membranes.
Haselwandter, Christoph A., Kahraman, Osman, Li, Yiwei   +2 more
core   +1 more source

Exclusive roaming mechanism for the Cl + C2H2→C2H + HCl bimolecular reaction

Nature Communications
The conventional understanding of bimolecular reactions, which either proceed directly via well-defined transition states or pass through potential energy wells, is well-established.
Yuyao Bai, Yan-Lin Fu, Jianjun Qi, Lijie Liu, Xiaoxiao Lu, Yong-Chang Han, Dong H. Zhang, Bina Fu   +7 more
doaj   +1 more source

Dielectric and Wavefunction Engineering of Electron Spin Lifetime in Colloidal Nanoplatelet Heterostructures

Advanced Science
Colloidal semiconductor nanoplatelets (NPLs) have emerged as low‐cost and free‐standing alternates of traditional quantum wells. The giant heavy‐ and light‐hole splitting in NPLs allows for efficient optical spin injection.
Yulu Li, Lifeng Wang, Dongmei Xiang, Jingyi Zhu, Kaifeng Wu   +4 more
doaj   +1 more source

A Polarizable Atomic Multipole-Based Force Field for Molecular Dynamics Simulations of Anionic Lipids

Molecules, 2017
In all of the classical force fields, electrostatic interaction is simply treated and explicit electronic polarizability is neglected. The condensed-phase polarization, relative to the gas-phase charge distributions, is commonly accounted for in an ...
Huiying Chu, Xiangda Peng, Yan Li, Yuebin Zhang, Guohui Li   +4 more
doaj   +1 more source

Isotopic replacement in ionic systems: the 4He2+ + 3He -> 3He4He+ + 4He reaction

, 2005
Full quantum dynamics calculations have been carried out for the ionic reaction 4He2+ + 3He and state-to-state reactive probabilities have been obtained using both a time-dependent (TD) and a time-independent (TI) approach.
Corey G. C., Enrico Bodo, Franco A. Gianturco, Manuel Lara, Zare R. N.   +4 more
core   +1 more source

Chasing weakly-bound biological water in aqueous environment near the peptide backbone by ultrafast 2D infrared spectroscopy

Communications Chemistry
There has been a long-standing debate as to how many hydrogen bonds a peptide backbone amide can form in aqueous solution. Hydrogen-bonding structural dynamics of N-ethylpropionamide (a β-peptide model) in water was examined using infrared (IR ...
Juan Zhao, Pengyun Yu, Tiantian Dong, Yanzhou Wu, Fan Yang, Jianping Wang   +5 more
doaj   +1 more source

Reaction-Diffusion Processes, Critical Dynamics and Quantum Chains

, 1993
The master equation describing non-equilibrium one-dimensional problems like diffusion limited reactions or critical dynamics of classical spin systems can be written as a Schr\"odinger equation in which the wave function is the probability distribution ...
Alcaraz, Francisco C., Droz, Michel, Henkel, Malte, Rittenberg, Vladimir   +3 more
core   +2 more sources

Modulation of Conformational Preferences of Heteroaromatic Ethers and Amides through Protonation and Ionization: Charge Effect

ChemistryOpen, 2019
Multiple approaches reveal the strong effects of a positive charge introduced by protonation or ionization on the conformation of o‐heteroaromatic ethers and amides.
Dr. Wenshuai Dai, Dr. Zhe Zhang, Prof. Yikui Du   +2 more
doaj   +1 more source