-
20
-
-
0028466202
-
-
M. S. Albert G. D. Cates B. Driehuys W. Happer B. Saam C. S. Springer, Jr. A. Wishnia Nature 1994 370 199 201
-
(1994)
Nature
, vol.370
, pp. 199-201
-
-
Albert, M.S.1
Cates, G.D.2
Driehuys, B.3
Happer, W.4
Saam, B.5
Springer, Jr.C.S.6
Wishnia, A.7
-
29
-
-
0035743592
-
-
E. Locci Y. Dehouck M. Casu G. Saba A. Lai M. Luhmer J. Reisse K. Bartik J. Magn. Reson. 2001 150 167 74
-
(2001)
J. Magn. Reson.
, vol.150
, pp. 167-74
-
-
Locci, E.1
Dehouck, Y.2
Casu, M.3
Saba, G.4
Lai, A.5
Luhmer, M.6
Reisse, J.7
Bartik, K.8
-
46
-
-
34250855167
-
-
K. L. Schuchardt B. T. Didier T. Elsethagen L. Sun V. Gurumoorthi J. Chase J. Li T. L. Windus J. Chem. Inf. Model. 2007 47 1045 1052
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 1045-1052
-
-
Schuchardt, K.L.1
Didier, B.T.2
Elsethagen, T.3
Sun, L.4
Gurumoorthi, V.5
Chase, J.6
Li, J.7
Windus, T.L.8
-
51
-
-
15744375697
-
-
Gaussian, Inc., Wallingford, CT
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez and J. A. Pople, GAUSSIAN 03 (Revision C.02), Gaussian, Inc., Wallingford, CT, 2004
-
(2004)
GAUSSIAN 03 (Revision C.02)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery, Jr.J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
-
52
-
-
33747615553
-
-
H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, P. Celani, T. Korona, A. Mitrushenkov, G. Rauhut, T. B. Adler, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, E. Goll, C. Hampel, G. Hetzer, T. Hrenar, G. Knizia, C. Köppl, Y. Liu, A. W. Lloyd, R. A. Mata, A. J. May, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklass, P. Palmieri, K. Pflüger, R. Pitzer, M. Reiher, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang and A. Wolf, MOLPRO, version 2009.1, a package of ab initio programs, 2009
-
(2009)
MOLPRO, Version 2009.1, A Package of Ab Initio Programs
-
-
Werner, H.-J.1
Knowles, P.J.2
Lindh, R.3
Manby, F.R.4
Schütz, M.5
Celani, P.6
Korona, T.7
Mitrushenkov, A.8
Rauhut, G.9
Adler, T.B.10
Amos, R.D.11
Bernhardsson, A.12
Berning, A.13
Cooper, D.L.14
Deegan, M.J.O.15
Dobbyn, A.J.16
Eckert, F.17
Goll, E.18
Hampel, C.19
Hetzer, G.20
Hrenar, T.21
Knizia, G.22
Köppl, C.23
Liu, Y.24
Lloyd, A.W.25
Mata, R.A.26
May, A.J.27
McNicholas, S.J.28
Meyer, W.29
Mura, M.E.30
Nicklass, A.31
Palmieri, P.32
Pflüger, K.33
Pitzer, R.34
Reiher, M.35
Schumann, U.36
Stoll, H.37
Stone, A.J.38
Tarroni, R.39
Thorsteinsson, T.40
Wang, M.41
Wolf, A.42
more..
-
53
-
-
0039359366
-
-
STEF, Cagliari
-
B. Jeziorski, R. Moszynski, A. Ratkiewicz, S. Rybak, K. Szalewicz and H. L. Williams, Methods and Techniques in Computational Chemistry: METECC-94, STEF, Cagliari, 1993, vol. B, p. 79
-
(1993)
Methods and Techniques in Computational Chemistry: METECC-94
, vol.B
, pp. 79
-
-
Jeziorski, B.1
Moszynski, R.2
Ratkiewicz, A.3
Rybak, S.4
Szalewicz, K.5
Williams, H.L.6
-
54
-
-
84885161066
-
-
Elsevier, ch. 33, 919-962
-
K. Szalewicz, R. Bukowski and B. Jeziorski, Theory and Applications of Computational Chemistry: The First Forty Years, Elsevier, 2005, ch. 33, pp. 919-962
-
(2005)
Theory and Applications of Computational Chemistry: The First Forty Years
-
-
Szalewicz, K.1
Bukowski, R.2
Jeziorski, B.3
-
57
-
-
0003808283
-
-
University of Delaware and University of Warsaw
-
R. Bukowski, W. Cenek, P. Jankowski, B. Jeziorski, M. Jeziorska, S. A. Kucharski, A. J. Misquitta, R. Moszynski, K. Patkowski, S. Rybak, K. Szalewicz, H. L. Williams and P. E. S. Wormer, SAPT2002: an ab initio program for many-body symmetry-adapted perturbation theory calculations of intermolecular interaction energies. Sequential and parallel versions, University of Delaware and University of Warsaw, 2003
-
(2003)
SAPT2002: An Ab Initio Program for Many-body Symmetry-adapted Perturbation Theory Calculations of Intermolecular Interaction Energies. Sequential and Parallel Versions
-
-
Bukowski, R.1
Cenek, W.2
Jankowski, P.3
Jeziorski, B.4
Jeziorska, M.5
Kucharski, S.A.6
Misquitta, A.J.7
Moszynski, R.8
Patkowski, K.9
Rybak, S.10
Szalewicz, K.11
Williams, H.L.12
Wormer, P.E.S.13
-
61
-
-
3042640517
-
-
Wiley
-
Calculation of NMR and EPR Parameters: Theory and Applications, ed., M. Kaupp, M. Bühl, and, V. G. Malkin, Wiley, 2004
-
(2004)
Calculation of NMR and EPR Parameters: Theory and Applications
-
-
Kaupp, M.1
Bühl, M.2
Malkin, V.G.3
-
72
-
-
77951687183
-
-
V. G. Malkin, O. L. Malkina, R. Reviakine, A. V. Arbuznikov, M. Kaupp, B. Schimmelpfennig, I. Malkin, M. Repiský, S. Komorovský, P. Hrobárik, E. Malkin, T. Helgaker and K. Ruud, ReSpect program, version 3.1, 2007
-
(2007)
ReSpect Program, Version 3.1
-
-
Malkin, V.G.1
Malkina, O.L.2
Reviakine, R.3
Arbuznikov, A.V.4
Kaupp, M.5
Schimmelpfennig, B.6
Malkin, I.7
Repiský, M.8
Komorovský, S.9
Hrobárik, P.10
Malkin, E.11
Helgaker, T.12
Ruud, K.13
-
77
-
-
0003402458
-
-
with contributions from, Release DIRAC04.0
-
H. J. A. Jensen, T. Saue, L. Visscher, with contributions from V. Bakken, E. Eliav, T. Enevoldsen, T. Fleig, O. Fossgaard, T. Helgaker, J. Laerdahl, C. V. Larsen, P. Norman, J. Olsen, M. Pernpointner, J. K. Pedersen, K. Ruud, P. Salek, J. N. P. van Stralen, J. Thyssen, O. Visser and T. Winther, Dirac, a relativistic ab initio electronic structure program, Release DIRAC04.0, 2004
-
(2004)
Dirac, A Relativistic ab Initio Electronic Structure Program
-
-
Jensen, H.J.A.1
Saue, T.2
Visscher, L.3
Bakken, V.4
Eliav, E.5
Enevoldsen, T.6
Fleig, T.7
Fossgaard, O.8
Helgaker, T.9
Laerdahl, J.10
Larsen, C.V.11
Norman, P.12
Olsen, J.13
Pernpointner, M.14
Pedersen, J.K.15
Ruud, K.16
Salek, P.17
Van Stralen, J.N.P.18
Thyssen, J.19
Visser, O.20
Winther, T.21
more..
-
78
-
-
80052112162
-
-
with contributions from, and the integral packages MOLECULE. PROPS. ABACUS (), and ECP routines by, CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum chemical program package, For the current version, see
-
J. Stanton, J. Gauss, M. Harding, P. Szalay, with contributions from A. A. Auer, R. J. Bartlett, U. Benedikt, C. Berger, D. E. Bernholdt, Y. J. Bomble, L. Cheng, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, K. Klein, W. J. Lauderdale, D. A. Matthews, T. Metzroth, D. P. O'Neill, D. R. Price, E. Prochnow, K. Ruud, F. Schiffmann, W. Schwalbach, S. Stopkowicz, A. Tajti, J. Vázquez, F. Wang, J. D. Watts, and the integral packages MOLECULE (J. Almlöf and P. R. Taylor), PROPS (P. R. Taylor), ABACUS (T. Helgaker, H. J. A. Jensen, P. Jørgensen, J. Olsen), and ECP routines by A. V. Mitin and C. van Wüllen, CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum chemical program package, For the current version, see http://www.cfour.de
-
-
-
Stanton, J.1
Gauss, J.2
Harding, M.3
Szalay, P.4
Auer, A.A.5
Bartlett, R.J.6
Benedikt, U.7
Berger, C.8
Bernholdt, D.E.9
Bomble, Y.J.10
Cheng, L.11
Christiansen, O.12
Heckert, M.13
Heun, O.14
Huber, C.15
Jagau, T.-C.16
Jonsson, D.17
Jusélius, J.18
Klein, K.19
Lauderdale, W.J.20
Matthews, D.A.21
Metzroth, T.22
O'Neill, D.P.23
Price, D.R.24
Prochnow, E.25
Ruud, K.26
Schiffmann, F.27
Schwalbach, W.28
Stopkowicz, S.29
Tajti, A.30
Vázquez, J.31
Wang, F.32
Watts, J.D.33
Almlöf, J.34
Taylor, P.R.35
Taylor, P.R.36
Helgaker, T.37
Jensen, H.J.A.38
Jørgensen, P.39
Olsen, J.40
Mitin, A.V.41
Van Wüllen, C.42
more..
-
79
-
-
23344447037
-
-
Release 2.0, see
-
C. Angeli, K. L. Bak, V. Bakken, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, T. Enevoldsen, B. Fernandez, C. Hättig, K. Hald, A. Halkier, H. Heiberg, T. Helgaker, H. Hettema, H. J. A. Jensen, D. Jonsson, P. Jørgensen, S. Kirpekar, W. Klopper, R. Kobayashi, H. Koch, A. Ligabue, O. B. Lutnæs, K. V. Mikkelsen, P. Norman, J. Olsen, M. J. Packer, T. B. Pedersen, Z. Rinkevicius, E. Rudberg, T. A. Ruden, K. Ruud, P. Salek, A. S. de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. O. Sylvester-Hvid, P. R. Taylor, O. Vahtras, D. J. Wilson, H. Ågren and A, Dalton, a molecular electronic structure program, Release 2.0, 2005, see http://www.kjemi.uio.no/software/dalton/dalton.html
-
(2005)
Dalton, A Molecular Electronic Structure Program
-
-
Angeli, C.1
Bak, K.L.2
Bakken, V.3
Christiansen, O.4
Cimiraglia, R.5
Coriani, S.6
Dahle, P.7
Dalskov, E.K.8
Enevoldsen, T.9
Fernandez, B.10
Hättig, C.11
Hald, K.12
Halkier, A.13
Heiberg, H.14
Helgaker, T.15
Hettema, H.16
Jensen, H.J.A.17
Jonsson, D.18
Jørgensen, P.19
Kirpekar, S.20
Klopper, W.21
Kobayashi, R.22
Koch, H.23
Ligabue, A.24
Lutnæs, O.B.25
Mikkelsen, K.V.26
Norman, P.27
Olsen, J.28
Packer, M.J.29
Pedersen, T.B.30
Rinkevicius, Z.31
Rudberg, E.32
Ruden, T.A.33
Ruud, K.34
Salek, P.35
De Meras, A.S.36
Saue, T.37
Sauer, S.P.A.38
Schimmelpfennig, B.39
Sylvester-Hvid, K.O.40
Taylor, P.R.41
Vahtras, O.42
Wilson, D.J.43
Ågren, H.A.44
more..
|