Lü, Yanling Zhang, Chengyuan Guo, Qiang Li, Yongqing
Published in
Journal of Physics B: Atomic, Molecular and Optical Physics
A new global many-body expansion potential energy surface (PES) for the ground electronic state of HO2 is constructed. All ab initio energy points are employed using aug-cc-pV(Q+ d)Z and aug-cc-pV(5+ d)Z basis sets at the multi-reference conformational interaction level and then extrapolated to the complete basis set limit. The topographic characte...
Heindel, Joseph P. Herman, Kristina M. Xantheas, Sotiris S.
Published in
Annual Review of Physical Chemistry
Interaction analysis techniques, including the many-body expansion (MBE), symmetry-adapted perturbation theory, and energy decomposition analysis, allow for an intuitive understanding of complex molecular interactions. We review these methods by first providing a historical context for the study of many-body interactions and discussing how nonaddit...
Varandas, A. J. C. Rocha, C. M. R.
Published in
Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
The major aspects of the C2, C3 and C4 elemental carbon clusters are surveyed. For C2, a brief analysis of its current status is presented. Regarding C3, the most recent results obtained in our group are reviewed with emphasis on modelling its potential energy surface which is particularly complicated due to the presence of multiple conical interse...
Saha, Soumen Vivek, M Ram Sastry, G Narahari
Published in
Journal of Chemical Sciences
AbstractMany-body expansion (MBE) has been carried out to investigate two- to five-body energy terms and their contributions to the interaction energy (IE) of (H2O)15\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setle...
Friedrich, Joachim Yu, Haoyu Leverentz, Hannah R Bai, Peng Siepmann, J Ilja Truhlar, Donald G
Published in
The journal of physical chemistry letters
It is important to test methods for simulating water, but small water clusters for which benchmarks are available are not very representative of the bulk. Here we present benchmark calculations, in particular CCSD(T) calculations at the complete basis set limit, for water 26-mers drawn from Monte Carlo simulations of bulk water. These clusters are ...
Published in
Ideas of Quantum Chemistry
Werling, Keith A Hutchison, Geoffrey R Lambrecht, Daniel S
Published in
The journal of physical chemistry letters
The piezoelectric properties of 2-methyl-4-nitroaniline crystals were explored qualitatively and quantitatively using an electrostatically embedded many-body (EE-MB) expansion scheme for the correlation energies of a system of monomers within the crystal. The results demonstrate that hydrogen bonding is an inherently piezoelectric interaction, defo...
mf(李密锋), li
Liu, JQ Huang, J Gong, XJ Wang, JF Xu, K Qiu, YX Cai, DM Zhou, TF Ren, GQ Yang, H
...
GaN nanowire (NW) arrays have been fabricated by the electrodeless photoelectrochemical (PEC) etching method for the first time. Under appropriate conditions, the etching process is just a dislocation-hunted process, in which the etching solution "digs down'' along the threading dislocations, resulting in the formation of GaN NWs by preferentially ...
