ViPA: A computer program for vector projection analysis of normal vibrational modes of molecules
| Main Author: | CPC, Mendeley |
|---|---|
| Other Authors: | Grafton, Anthony K., Wheeler, Ralph A. |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 1998
|
| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/rcdmpvhtb3 |
| ctrlnum |
0.17632-rcdmpvhtb3.1 |
|---|---|
| fullrecord |
<?xml version="1.0"?>
<dc><creator>CPC, Mendeley</creator><title>ViPA: A computer program for vector projection analysis of normal vibrational modes of molecules </title><publisher>Mendeley</publisher><description>Abstract
We describe a program designed to give a quantitative comparison of the normal vibrational modes of similar molecules by using calculated force constant matrices. The program uses the normal modes of one molecule to form a basis set to describe the normal modes of a second, similar molecule. Vibrational projection analysis, a specific application of vector projection analysis, is thus used to determine a percentage similarity by calculating the dot product between each of the 3N normal modes ...
Title of program: ViPA
Catalogue Id: ADID_v1_0
Nature of problem
Provide a quantitative comparison of the normal vibrational modes [1] of similar molecules, including molecules related by a perturbation of atomic masses, chemical bonding, electronic states, non-covalent contacts or some other factor. This virtually automates the process of transferring normal mode descriptions from one molecule to another, structurally similar molecule.
Versions of this program held in the CPC repository in Mendeley Data
ADID_v1_0; ViPA; 10.1016/S0010-4655(98)00038-1
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)</description><subject>Physical Chemistry</subject><subject>Molecular Physics</subject><subject>Computational Physics</subject><contributor>Grafton, Anthony K.</contributor><contributor>Wheeler, Ralph A.</contributor><type>Other:Dataset</type><identifier>10.17632/rcdmpvhtb3.1</identifier><rights>Computer Physics Communications Journal Licence</rights><rights>https://www.elsevier.com/about/policies/open-access-licenses/elsevier-user-license/cpc-license/</rights><relation>https:/data.mendeley.com/datasets/rcdmpvhtb3</relation><date>1998-01-01T12:00:00Z</date><recordID>0.17632-rcdmpvhtb3.1</recordID></dc>
|
| format |
Other:Dataset Other |
| author |
CPC, Mendeley |
| author2 |
Grafton, Anthony K. Wheeler, Ralph A. |
| title |
ViPA: A computer program for vector projection analysis of normal vibrational modes of molecules |
| publisher |
Mendeley |
| publishDate |
1998 |
| topic |
Physical Chemistry Molecular Physics Computational Physics |
| url |
https:/data.mendeley.com/datasets/rcdmpvhtb3 |
| contents |
Abstract
We describe a program designed to give a quantitative comparison of the normal vibrational modes of similar molecules by using calculated force constant matrices. The program uses the normal modes of one molecule to form a basis set to describe the normal modes of a second, similar molecule. Vibrational projection analysis, a specific application of vector projection analysis, is thus used to determine a percentage similarity by calculating the dot product between each of the 3N normal modes ...
Title of program: ViPA
Catalogue Id: ADID_v1_0
Nature of problem
Provide a quantitative comparison of the normal vibrational modes [1] of similar molecules, including molecules related by a perturbation of atomic masses, chemical bonding, electronic states, non-covalent contacts or some other factor. This virtually automates the process of transferring normal mode descriptions from one molecule to another, structurally similar molecule.
Versions of this program held in the CPC repository in Mendeley Data
ADID_v1_0; ViPA; 10.1016/S0010-4655(98)00038-1
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) |
| id |
IOS7969.0.17632-rcdmpvhtb3.1 |
| institution |
Universitas Islam Indragiri |
| affiliation |
onesearch.perpusnas.go.id |
| institution_id |
804 |
| institution_type |
library:university library |
| library |
Teknologi Pangan UNISI |
| library_id |
2816 |
| collection |
Artikel mulono |
| repository_id |
7969 |
| city |
INDRAGIRI HILIR |
| province |
RIAU |
| shared_to_ipusnas_str |
1 |
| repoId |
IOS7969 |
| first_indexed |
2020-04-08T08:12:47Z |
| last_indexed |
2020-04-08T08:12:47Z |
| recordtype |
dc |
| _version_ |
1686587395502243840 |
| score |
17.538404 |