PotentialEnergySurface相关论文
Energy density functional analysis of the fission properties of 240Pu:The effect of pairing correlat
We have calculated the potential energy surfaces for 240pu up to the scission point using the density func-tional theory......
We present a new three-dimensional po-tential energy surface (PES) for CH4-Ne complex.The electronic structure computati......
Quasi-Classical Trajectory Investigation of H+SO2→OH+SO Reaction on Full-Dimensional Accurate Potent
The reaction H+SO2→OH+SO is important in the combustion and atmospheric chemistry,as well as the interstellar medium.It......
Polypeptide drugs cause increasing attention due to their application in clinical treatment.On the one hand, many linear......
Recently,some interesting results have been reported in experiment for CO2-CO van der Waals complex,such as the O-bonded......
The dissociation of methane on metal surface has become one of the most studied gas-surface reactions due to its industr......
The study of gas-phase reaction dynamics has advanced to four-atom reactions.A combination of a calculation of full dime......
Explicit correlation treatment of the potential energy surface and predicted infrared spectra for N2
Nitrogen and carbon monoxide are important atmospherics species,and the knowledge of their binary interaction is importa......
Conformational Analysis of Cyclopeptide: Evidence from DFT Calculations and Molecular Dynamics Simul
Polypeptide drugs cause increasing attention due to their application in clinical treatment.On the one hand, many linear......
Theoretical calculation of a full-dimensional ab intio potential energy surface and prediction of in
An effective four-dimensional(4D) ab initio potential energy surface(PES) for Xe–CS2 which explicitly involves the intr......
Scattering and Reaction Dynamics on Chemically Accurate 15D Potential Energy Surface for Methane Dis
The dissociation of methane on metal surface has become one of the most studied gas-surface reactions due to its industr......
Construction of Potential Energy Surface for ClH2O System and Its Application in Ring Polymer Molecu
A new and more accurate full-dimensional global permutation invariant polynomial-neural network(PIP-NN)potential energy ......
Construction of potential energy surfaces for polyatomic molecules with Gaussian Process Regression:
Gaussian Process(GP)Regression is an efficient non-parametric method for constructing multi-dimensionalpotential energy ......
High-Dimensional Atomistic Neural Network for Potential Energy Surface of HCl Intereacting with Au(1
Ab initio molecular dynamics(AIMD)simulations of molecule-surface interactions allow first-principles characterization o......
A new global ab initio potential energy surface(called ZMB-b)for the 11A" state of the C(1D)+H2 reactive system has bee......
Recently,we developed several highly accurate global potential energy surfaces(PESs)of some important systems,includ......
Neural Network-based Global ab initio Potential Energy Surface for the 21A State of C(1D)+H2 Reactiv
The typical atom-diatom insertion reaction C(1D) + H2→CH(2Π) + H(2S) plays a signi ficant role in the hydrocarbon ......
The triatomic reaction Al+O2 is regarded as the key step in aluminum combustion.In 2003 Gordon et al[1] performed a ......
Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy sur-f......
