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16 Molecular Physics and Physical Chemistry
16.1 Structure and Properties
ADTU FRETsg
FRETsg: biomolecular structure model building from multiple FRET experiments.
G.F. Schroder, H. Grubmuller
Comput. Phys. Commun. 158(2004)150
ADUG SCELib
SCELib2: The New Revision of SCELib, the Parallel Computational Library of Molecular Properties in the Single Center Approach.
N. Sanna, G. Morelli
Comput. Phys. Commun. 162(2004)51
ADUN WAVR4
New vibration-rotation code for tetraatomic molecules exhibiting wide-amplitude motion: WAVR4.
Igor N. Kozin, Mark M. Law, Jonathan Tennyson, Jeremy M. Hutson
Comput. Phys. Commun. 163(2004)117
16.2 Spectra
ADSW aCLIMAX4.0.1
ACLIMAX 4.0.1, The new version of the software for analysing and interpreting INS spectra.
A.J. Ramirez-Cuesta
Comput. Phys. Commun. 157(2004)226
ADUN WAVR4
New vibration-rotation code for tetraatomic molecules exhibiting wide-amplitude motion: WAVR4.
Igor N. Kozin, Mark M. Law, Jonathan Tennyson, Jeremy M. Hutson
Comput. Phys. Commun. 163(2004)117
16.3 Molecular Vibrations
ADSW aCLIMAX4.0.1
ACLIMAX 4.0.1, The new version of the software for analysing and interpreting INS spectra.
A.J. Ramirez-Cuesta
Comput. Phys. Commun. 157(2004)226
ADTB DVR3DRJZ
DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules (DVR3DRJZ).
J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Comput. Phys. Commun. 163(2004)85
ADTC ROTLEV3
DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules (ROTLEV3).
J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Comput. Phys. Commun. 163(2004)85
ADTD ROTLEV3B
DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules (ROTLEV3B).
J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Comput. Phys. Commun. 163(2004)85
ADTE ROTLEV3Z
DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules (ROTLEV3Z).
J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Comput. Phys. Commun. 163(2004)85
ADTF DIPOLE3
DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules (DIPOLE3).
J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Comput. Phys. Commun. 163(2004)85
ADTG SPECTRA
DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules (SPECTRA).
J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Comput. Phys. Commun. 163(2004)85
ADTH XPECT3
DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules (XPECT3).
J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Comput. Phys. Commun. 163(2004)85
ADTI DVR3D
DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules.
J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Comput. Phys. Commun. 163(2004)85
ADUH BETHE.
Use of group theory for the analysis of vibrational spectra.
K. Ryklinskaya, S. Fritzsche
Comput. Phys. Commun. 162(2004)124
ADUN WAVR4
New vibration-rotation code for tetraatomic molecules exhibiting wide-amplitude motion: WAVR4.
Igor N. Kozin, Mark M. Law, Jonathan Tennyson, Jeremy M. Hutson
Comput. Phys. Commun. 163(2004)117
16.4 Experimental Analysis
ADTU FRETsg
FRETsg: biomolecular structure model building from multiple FRET experiments.
G.F. Schroder, H. Grubmuller
Comput. Phys. Commun. 158(2004)150
16.5 Electron Scattering
ADUG SCELib
SCELib2: The New Revision of SCELib, the Parallel Computational Library of Molecular Properties in the Single Center Approach.
N. Sanna, G. Morelli
Comput. Phys. Commun. 162(2004)51
16.13 Condensed-phase Simulations
ADUC m2rc3
Computer calculation of the Van Vleck second moment for materials with internal rotation of spin groups.
Roman Goc
Comput. Phys. Commun. 162(2004)102