|
Read a SCI-BYTES INTERVIEW: with Dr.
Gijs Schaftenaar
"Molden: a pre- and post-processing
program for molecular and electronic structures," by G. Schaftenaar and
J.H. Noordik, Journal of Computer-Aided Molecular Design, 14(2):123-34,
February 2000.
[Authors' affiliation: Nijmegen University,
The Netherlands]
Summary: "Molden is a software
package for pre- and postprocessing of computational chemistry program data.
Interfacing to the ab initio programs Gammess-US/UK and Gaussian and to the
semi-empirical package MOPAC is provided. The emphasis is on computation and
visualization of electronic and molecular properties but, e.g., reaction
pathways can be simulated as well. Some molecular properties of interest are
processed directly from the output of the computational chemistry programs,
others are calculated in MOLDEN before display. The package features different
options to display MOLecular electronic DENsity, each focusing on a different
structural aspect: molecular orbitals, electron density, molecular minus
atomic density and the Laplacian of the electron density. To display
difference density, either the spherically averaged atomic density or the
oriented ground state atomic density can be used for a number of standard
basis sets. The quantum mechanical electrostatic potential or a distributed
multipole expansion derived electrostatic potential can be calculated and
atomic charges can be fitted to these potentials calculated on Connolly
surface(s). Reaction pathways and molecular vibrations can be visualized.
Input structures can be generated with a Z-matrix editor. A variety of
graphics languages is supported: XWindows, postscript, VRML and Povray
format."
This 2000 report from the Journal of
Computer-Aided Molecular Design was cited 20 times in
current journal articles indexed by ISI during November-December 2001. No
other paper in chemistry published in the last two years, aside from reviews,
collected as many citations during that two-month period. Prior to the most
recent bimonthly count, citations to the paper have accrued as follows:
September-October 2001: 12 citations
July-August 2001: 8
May-June 2001: 7
March-April 2001: 7
January-February 2001: 4
November-December 2000: 6
September-October 2000: 2
May-June 2000: 1
March-April 2000: 1
Total citations to date: 68
Read a SCI-BYTES INTERVIEW: with Dr.
Gijs Schaftenaar
SOURCE: Hot
Papers Database (Available from the ISI
Research Services Group in a CD-ROM version containing data on
hundreds of highly cited papers published during the last two years.
User interface permits searching by author, organization, journal,
field, and more. Total citations, as well as citations accrued during
successive bimonthly periods, can be assessed and graphed. Database is
combined with subscription to the ISI newsletter Science
Watch®; updated discs containing the
most recent bimonthly data are mailed with each new issue, six times a
year.)
Previous Page | Return to SCI-BYTES
Main Menu
| Return to 2001 Menu
If you came from the Thomson Scientific Web site, click
here to return
|
cites
:
