Concepedia

Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H2O)4 cluster with path-integral molecular dynamics simulations

Shuichi Sugawara, Takehiro Yoshikawa, Toshiyuki Takayanagi, Masanori Tachikawa

Chemical Physics Letters · 2010 · 25 citations · 32 references

DOI

Concepts

References

32

Optimization of parameters for semiempirical methods. III Extension of PM3 to Be, Mg, Zn, Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, Hg, Tl, Pb, and Bi

James J. P. Stewart · Journal of Computational Chemistry · 1991 · 649 citations · Full text

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A scaled hypersphere search method for the topography of reaction pathways on the potential energy surface

Koichi Ohno, Satoshi Maeda · Chemical Physics Letters · 2003 · 424 citations

, , +16

Global Mapping of Equilibrium and Transition Structures on Potential Energy Surfaces by the Scaled Hypersphere Search Method:  Applications to ab Initio Surfaces of Formaldehyde and Propyne Molecules

Satoshi Maeda, Koichi Ohno · The Journal of Physical Chemistry A · 2005 · 359 citations

, , +17

Molecular Mechanism of HCl Acid Ionization in Water:  <i>Ab Initio</i> Potential Energy Surfaces and Monte Carlo Simulations

Koji Ando, James T. Hynes · The Journal of Physical Chemistry B · 1997 · 306 citations

, , +17

Global Reaction Route Mapping on Potential Energy Surfaces of Formaldehyde, Formic Acid, and Their Metal-Substituted Analogues

Koichi Ohno, Satoshi Maeda · The Journal of Physical Chemistry A · 2006 · 297 citations

, , +15