(Q57402413)

English

A dual‐level Shepard interpolation method for generating potential energy surfaces for dynamics calculations

article

In more languages

edit

Statements

instance of

scholarly article

0 references

title

A dual‐level Shepard interpolation method for generating potential energy surfaces for dynamics calculations (English)

0 references

1 reference

Donald G. Truhlar

3

0 references

author name string

Kiet A. Nguyen

series ordinal

1

0 references

Ivan Rossi

series ordinal

2

0 references

language of work or name

English

0 references

publication date

October 1995

0 references

published in

Journal of Chemical Physics

0 references

volume

103

0 references

issue

13

0 references

page(s)

5522-5530

0 references

cites work

Ab initio reaction paths and direct dynamics calculations

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.470536

retrieved

21 January 2018

Ground states of molecules. 38. The MNDO method. Approximations and parameters

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.470536

retrieved

21 January 2018

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.470536

retrieved

21 January 2018

Optimization of parameters for semiempirical methods I. Method

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.470536

retrieved

21 January 2018

Temperature dependence of the kinetic isotope effect for a gas-phase SN2 reaction: Cl- + CH3Br

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.470536

retrieved

21 January 2018

Molecular modeling of the kinetic isotope effect for the [1,5]-sigmatropic rearrangement of cis-1,3-pentadiene

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.470536

retrieved

21 January 2018

Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.470536

retrieved

21 January 2018

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.470536

retrieved

21 January 2018

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.470536

retrieved

21 January 2018

Reaction path power series analysis of NH3 inversion

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.470536

retrieved

21 January 2018

Parameterization of NDDO wavefunctions using genetic algorithms. An evolutionary approach to parameterizing potential energy surfaces and direct dynamics calculations for organic reactions

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.470536

retrieved

21 January 2018

Optimized calculations of reaction paths and reaction‐path functions for chemical reactions

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.470536

retrieved

21 January 2018

Dynamics of the reaction CH2OH+ .fwdarw. CHO+ + H2. Translational energy release from ab initio trajectory calculations

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.470536

retrieved

21 January 2018

MOPAC: a semiempirical molecular orbital program

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.470536

retrieved

21 January 2018

Geometry optimization in redundant internal coordinates

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1063%2F1.470536

retrieved

21 January 2018

Identifiers

DOI

10.1063/1.470536

0 references

(Q57402413)

A dual‐level Shepard interpolation method for generating potential energy surfaces for dynamics calculations

Statements

Identifiers

Sitelinks

Wikipedia(0 entries)

Wikibooks(0 entries)

Wikinews(0 entries)

Wikiquote(0 entries)

Wikisource(0 entries)

Wikiversity(0 entries)

Wikivoyage(0 entries)

Wiktionary(0 entries)

Multilingual sites(0 entries)