-
2
-
-
0000707810
-
-
S. Priyadarshy, S. S. Skourtis, S. M. Risser, and D. N. Beratan, J. Chem. Phys. 104, 9473 (1996).
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 9473
-
-
Priyadarshy, S.1
Skourtis S., S.2
Risser S., M.3
Beratan D., N.4
-
12
-
-
21544452215
-
-
note
-
The files containing the atomic coordinates of the modified azurin proteins were supplied by Ralf Langen of Gray's research group at the California Institute of Technology.
-
-
-
-
13
-
-
0029650832
-
-
R. Langen, I.-J. Chang, J. P. Germanans, J. H. Richards, J. R. Winkler, and H. B. Gray, Science 268, 1733 (1995).
-
(1995)
Science
, vol.268
, pp. 1733
-
-
Langen, R.1
Chang, I.-J.2
Germanans J., P.3
Richards J., H.4
Winkler J., R.5
Gray H., B.6
-
19
-
-
0011077417
-
-
Quantum Chemistry Program Exchange, Bloomington, Indiana, program last modified by its authors The code was modified for this work
-
M.-H. Whangbo, M. Evain, T. Hughbanks, M. Kertesz, S. Wijeyesekera, C. Wilker, C. Zheng, and R. Hoffman, QCPE Program No. #571: Extended Hückel Molecular, Crystal and Properties Package (Quantum Chemistry Program Exchange, Bloomington, Indiana, program last modified by its authors 1987). The code was modified for this work.
-
(1987)
QCPE Program No. #571: Extended Hückel Molecular Crystal Properties Package
-
-
Whangbo, M.-H.1
Evain, M.2
Hughbanks, T.3
Kertesz, M.4
Wijeyesekera, S.5
Wilker, C.6
Zheng, C.7
Hoffman, R.8
-
20
-
-
0004180672
-
-
Frank J. Seiler Research Laboratory, United States Air Force Academy, Colorado MOPAC 6 code and manual were from Computation Chemistry List archive. The code was modified for this work
-
J. J. P. Stewart, MOPAC Manual, 6th ed. (Frank J. Seiler Research Laboratory, United States Air Force Academy, Colorado, 1990). MOPAC 6 code and manual were from Computation Chemistry List archive. The code was modified for this work.
-
(1990)
MOPAC Manual, 6th ed.
-
-
Stewart, J.J.P.1
-
21
-
-
84976720489
-
-
D. R. Kincaid, J. R. Respess, D. M. Young, and R. Grimes, ACM Trans. Math. Softw. 8, 302 (1982);
-
(1982)
ACM Trans. Math. Softw.
, vol.8
, pp. 302
-
-
Kincaid D., R.1
Respess J., R.2
Young D., M.3
Grimes, R.4
-
23
-
-
21544432402
-
-
Digital Equipment Corp. contains compiled and optimized LAPACK 2.0 routines and also BLAS routines (upon which LAPACK routines depend)
-
Digital Extended Math Library, Version 3.3A (Digital Equipment Corp., 1997) contains compiled and optimized LAPACK 2.0 routines and also BLAS routines (upon which LAPACK routines depend).
-
(1997)
Digital Extended Math Library, Version 3.3A
-
-
-
24
-
-
21544451943
-
-
was released by University of Tennessee, University of California at Berkeley, NAG Ltd., Courant Institute, Argonne National Laboratory, and Rice University
-
LAPACK version 2.0 was released by University of Tennessee, University of California at Berkeley, NAG Ltd., Courant Institute, Argonne National Laboratory, and Rice University (1994);
-
(1994)
LAPACK Version 2.0
-
-
-
25
-
-
21544434037
-
-
Routines by from the modified for this work
-
Routines by E. Zakrajsek (1974) from the YAeHMOP code, modified for this work.
-
(1974)
YAeHMOP Code
-
-
Zakrajsek, E.1
-
26
-
-
0004314105
-
-
See Cornell University, New York They were modified for this work. Similar routines (likely of the same origin) from the EHMACC source code (see Ref. 13) were used, unmodified
-
See G. Landrum, Yet Another Extended Hückel Molecular Orbital Package (YAeHMOP) User Manual version 2.0 (Cornell University, New York, 1997). They were modified for this work. Similar routines (likely of the same origin) from the EHMACC source code (see Ref. 13) were used, unmodified.
-
(1997)
Yet Another Extended Hückel Molecular Orbital Package (YAeHMOP) User Manual Version 2.0
-
-
Landrum, G.1
|