Functional sensitivity analysis approach to retrieve the potential energy function from the quantum second virial coefficient

Physica A Statistical Mechanics and its Applications ◽

10.1016/j.physa.2019.122539 ◽

2019 ◽

Vol 536 ◽

pp. 122539

Author(s):

Éderson D’M. Costa ◽

João P. Braga ◽

Nelson H.T. Lemes

Keyword(s):

Sensitivity Analysis ◽

Potential Energy ◽

Energy Function ◽

Virial Coefficient ◽

Second Virial Coefficient ◽

Potential Energy Function ◽

Analysis Approach

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Long-range spherical potential energy function from the second virial coefficient using decomposition into subspaces

Physical Chemistry Chemical Physics ◽

10.1039/b105180f ◽

2001 ◽

Vol 3 (19) ◽

pp. 4355-4358 ◽

Author(s):

J. P. Braga ◽

J. L. Neves

Keyword(s):

Potential Energy ◽

Energy Function ◽

Virial Coefficient ◽

Second Virial Coefficient ◽

Potential Energy Function ◽

Spherical Potential

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Recurrent Neural Network Model to Retrieve the Long Range Spherical Potential Energy Function from Second Virial Coefficient

Inverse Problems in Engineering ◽

10.1080/10682760290004302 ◽

2002 ◽

Vol 10 (2) ◽

pp. 153-162 ◽

Author(s):

J.L. Neves ◽

J.P. Braga ◽

A.P. Braga ◽

M.B. de Almeida

Keyword(s):

Neural Network ◽

Potential Energy ◽

Recurrent Neural Network ◽

Neural Network Model ◽

Energy Function ◽

Virial Coefficient ◽

Second Virial Coefficient ◽

Potential Energy Function ◽

Spherical Potential

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On the inversion of second virial coefficient data derived from an undisclosed potential energy function

Molecular Physics ◽

10.1080/00268978000102061 ◽

1980 ◽

Vol 40 (4) ◽

pp. 997-998 ◽

Author(s):

E.B. Smith ◽

A.R. Tindell ◽

B.H. Wells ◽

D.J. Tildesley

Keyword(s):

Potential Energy ◽

Energy Function ◽

Virial Coefficient ◽

Second Virial Coefficient ◽

Potential Energy Function

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Spherical potential energy function from second virial coefficient using Tikhonov regularization and truncated singular value decomposition

Chemical Physics Letters ◽

10.1016/s0009-2614(98)01042-2 ◽

1998 ◽

Vol 296 (3-4) ◽

pp. 233-238 ◽

Author(s):

N.H.T. Lemes ◽

J.P. Braga ◽

J.C. Belchior

Keyword(s):

Singular Value Decomposition ◽

Potential Energy ◽

Tikhonov Regularization ◽

Virial Coefficient ◽

Second Virial Coefficient ◽

Potential Energy Function ◽

Singular Value ◽

Truncated Singular Value Decomposition ◽

Value Decomposition ◽

Spherical Potential

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Potential energy function from second virial data using sensitivity analysis

Inverse Problems in Science and Engineering ◽

10.1080/17415970600573353 ◽

2006 ◽

Vol 14 (6) ◽

pp. 581-587 ◽

Author(s):

N. H. T. Lemes ◽

R. C. O. Sebastião ◽

J. P. Braga

Keyword(s):

Sensitivity Analysis ◽

Potential Energy ◽

Energy Function ◽

Potential Energy Function

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PURE MW DATA FOR v=0−6 OF PbI GIVE VIBRATIONAL SPACINGS AND A FULL ANALYTIC POTENTIAL ENERGY FUNCTION

Proceedings of the 70th International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2015.mf09 ◽

2015 ◽

Author(s):

Ji Yoo ◽

Robert Le Roy ◽

Nick Walker ◽

Corey Evans

Keyword(s):

Potential Energy ◽

Energy Function ◽

Potential Energy Function ◽

Analytic Potential

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A Comparative Study of the Reaction Dynamics of a Model System Using Different Criteria in Parameterizing the Potential Energy Function

10.21236/ada242586 ◽

1991 ◽

Author(s):

Betsy M. Rice ◽

Cary F. Chabalowski ◽

George F. Adams ◽

Richard C. Mowrey ◽

Michael J. Page

Keyword(s):

Potential Energy ◽

Comparative Study ◽

Energy Function ◽

Reaction Dynamics ◽

Potential Energy Function ◽

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Erratum : Potential‐Energy Function for Diatomic Molecules

The Journal of Chemical Physics ◽

10.1063/1.1696839 ◽

1965 ◽

Vol 43 (3) ◽

pp. 1086-1086

Author(s):

T. Tietz

Keyword(s):

Potential Energy ◽

Energy Function ◽

Diatomic Molecules ◽

Potential Energy Function

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A Potential Energy Function for Heterogeneous Proton-Wires. Ground and Photoactive States of the Proton-Wire in the Green Fluorescent Protein

Journal of Chemical Theory and Computation ◽

10.1021/ct800075w ◽

2008 ◽

Vol 4 (7) ◽

pp. 1138-1150 ◽

Author(s):

Oriol Vendrell ◽

Ricard Gelabert ◽

Miquel Moreno ◽

José M. Lluch

Keyword(s):

Green Fluorescent Protein ◽

Potential Energy ◽

Energy Function ◽

Fluorescent Protein ◽

Potential Energy Function ◽

Green Fluorescent

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Spectroscopic Determination of the Ring-Twisting Potential Energy Function of 1,3-Cyclohexadiene and Comparison with Ab Initio Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp012170j ◽

2001 ◽

Vol 105 (45) ◽

pp. 10230-10236 ◽

Author(s):

Daniel Autrey ◽

Jaebum Choo ◽

Jaan Laane

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Function ◽

Potential Energy Function ◽

Spectroscopic Determination

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