-
1
-
-
34247562867
-
First-principles calculations of paramagnetic NMR shifts
-
Kaupp, M. Bühl, M. Malkin, V. G. Wiley-VCH: Weinheim
-
Moon, S.; Patchkovskii, S. First-principles calculations of paramagnetic NMR shifts. In Calculation of NMR and EPR Parameters. Theory and Applications; Kaupp, M., Bühl, M., Malkin, V. G., Eds.; Wiley-VCH: Weinheim, 2004.
-
(2004)
Calculation of NMR and EPR Parameters. Theory and Applications
-
-
Moon, S.1
Patchkovskii, S.2
-
4
-
-
0037192916
-
-
Bertini, I.; Luchinat, C.; Parigi, G. Prog. Nucl. Mag. Reson. Spectrosc. 2002, 40, 249-273
-
(2002)
Prog. Nucl. Mag. Reson. Spectrosc.
, vol.40
, pp. 249-273
-
-
Bertini, I.1
Luchinat, C.2
Parigi, G.3
-
5
-
-
0001215890
-
-
Bertini, I.; Turano, P.; Vila, A. J. Chem. Rev. 1993, 93, 2833-2932
-
(1993)
Chem. Rev.
, vol.93
, pp. 2833-2932
-
-
Bertini, I.1
Turano, P.2
Vila, A.J.3
-
6
-
-
79955942487
-
-
Hrobarik, P.; Repisky, M.; Komorovsky, S.; Hrobarikova, V.; Kaupp, M. Theor. Chem. Acc. 2011, 129, 715-725
-
(2011)
Theor. Chem. Acc.
, vol.129
, pp. 715-725
-
-
Hrobarik, P.1
Repisky, M.2
Komorovsky, S.3
Hrobarikova, V.4
Kaupp, M.5
-
7
-
-
79551694796
-
-
Westler, W. M.; Lin, I.-J.; Perczel, A.; Weinhold, F.; Markley, J. L. J. Am. Chem. Soc. 2011, 133, 1310-1316
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 1310-1316
-
-
Westler, W.M.1
Lin, I.-J.2
Perczel, A.3
Weinhold, F.4
Markley, J.L.5
-
8
-
-
49449097052
-
-
Cohen, A. J.; Mori-Sánchez, P.; Yang, W. Science 2008, 321, 792-794
-
(2008)
Science
, vol.321
, pp. 792-794
-
-
Cohen, A.J.1
Mori-Sánchez, P.2
Yang, W.3
-
9
-
-
84962440962
-
-
Szilagyi, R. K.; Metz, M.; Solomon, E. J. Phys. Chem. A 2002, 106, 2994-3007
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 2994-3007
-
-
Szilagyi, R.K.1
Metz, M.2
Solomon, E.3
-
11
-
-
68349112735
-
-
Liimatainen, H.; Pennanen, T. O.; Vaara, J. Can. J. Chem. 2009, 87, 954-964
-
(2009)
Can. J. Chem.
, vol.87
, pp. 954-964
-
-
Liimatainen, H.1
Pennanen, T.O.2
Vaara, J.3
-
12
-
-
33846236826
-
-
Hrobárik, P.; Reviakine, R.; Arbuznikov, A. V.; Malkina, O. L.; Malkin, V. G.; Köhler, F. H.; Kaupp, M. J. Chem. Phys. 2007, 126, 024107-19
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 024107-024119
-
-
Hrobárik, P.1
Reviakine, R.2
Arbuznikov, A.V.3
Malkina, O.L.4
Malkin, V.G.5
Köhler, F.H.6
Kaupp, M.7
-
13
-
-
84857090409
-
-
Aquino, F.; Pritchard, B.; Autschbach, J. J. Chem. Theory Comput. 2012, 8, 598-609
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 598-609
-
-
Aquino, F.1
Pritchard, B.2
Autschbach, J.3
-
16
-
-
79960260056
-
-
Autschbach, J.; Patchkovskii, S.; Pritchard, B. J. Chem. Theory Comput. 2011, 7, 2175-2188
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 2175-2188
-
-
Autschbach, J.1
Patchkovskii, S.2
Pritchard, B.3
-
19
-
-
0003662666
-
-
SCM, Theoretical Chemistry, Vrije Universiteit: Amsterdam, The Netherlands
-
Baerends, E. J., Amsterdam Density Functional; SCM, Theoretical Chemistry, Vrije Universiteit: Amsterdam, The Netherlands; http://www.scm.com.
-
Amsterdam Density Functional
-
-
Baerends, E.J.1
-
22
-
-
0037880444
-
-
van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597-4610
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 4597-4610
-
-
Van Lenthe, E.1
Baerends, E.J.2
Snijders, J.G.3
-
23
-
-
57149147607
-
-
Pacific Northwest National Laboratory: Richland, Washington
-
Bylaska, E. J., NWChem, A Computational Chemistry Package for Parallel Computers, Version 6 (2012 Developer's Version); Pacific Northwest National Laboratory: Richland, Washington, 2011.
-
(2011)
NWChem, A Computational Chemistry Package for Parallel Computers, Version 6 (2012 Developer's Version)
-
-
Bylaska, E.J.1
-
24
-
-
77955309392
-
-
Valiev, M.; Bylaska, E. J.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Dam, H. J. J. V.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T. L.; de Jong, W. A. Comput. Phys. Commun. 2010, 181, 1477-1489
-
(2010)
Comput. Phys. Commun.
, vol.181
, pp. 1477-1489
-
-
Valiev, M.1
Bylaska, E.J.2
Govind, N.3
Kowalski, K.4
Straatsma, T.P.5
Dam, H.J.J.V.6
Wang, D.7
Nieplocha, J.8
Apra, E.9
Windus, T.L.10
De Jong, W.A.11
-
25
-
-
65249111025
-
-
Nichols, P.; Govind, N.; Bylaska, E. J.; de Jong, W. A. J. Chem. Theory Comput. 2009, 5, 491-499
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 491-499
-
-
Nichols, P.1
Govind, N.2
Bylaska, E.J.3
De Jong, W.A.4
-
26
-
-
77956601153
-
-
Aquino, F.; Govind, N.; Autschbach, J. J. Chem. Theory Comput. 2010, 6, 2669-2686
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 2669-2686
-
-
Aquino, F.1
Govind, N.2
Autschbach, J.3
-
27
-
-
80053935109
-
-
Aquino, F.; Govind, N.; Autschbach, J. J. Chem. Theory Comput. 2011, 7, 3278-3292
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 3278-3292
-
-
Aquino, F.1
Govind, N.2
Autschbach, J.3
-
28
-
-
23844490530
-
-
Roos, B. O.; Lindh, R.; Malmqvist, P.; Veryazov, V.; Widmark, P. J. Phys. Chem. A 2005, 109, 6575-6579
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 6575-6579
-
-
Roos, B.O.1
Lindh, R.2
Malmqvist, P.3
Veryazov, V.4
Widmark, P.5
-
29
-
-
0000572756
-
The IGLO-Method: Ab initio calculation and interpretation of NMR chemical shifts and magnetic susceptibilities
-
Diehl, P. Fluck, E. Gunther, H. Kosfeld, R. Seelig, J. Springer-Verlag: Heidelberg, Germany, Vol
-
Kutzelnigg, W.; Fleischer, U.; Schindler, M. The IGLO-Method: Ab initio calculation and interpretation of NMR chemical shifts and magnetic susceptibilities. In NMR Basic Principles and Progress; Diehl, P.; Fluck, E.; Gunther, H.; Kosfeld, R.; Seelig, J., Eds.; Springer-Verlag: Heidelberg, Germany, 1990; Vol. 23; pp 165-262.
-
(1990)
NMR Basic Principles and Progress
, vol.23
, pp. 165-262
-
-
Kutzelnigg, W.1
Fleischer, U.2
Schindler, M.3
-
33
-
-
0000843253
-
ESR hyperfine calculations
-
von Ragué Schleyer, P. Wiley: Chichester, U.K
-
Eriksson, L. A. ESR hyperfine calculations. In Encyclopedia of Computational Chemistry; von Ragué Schleyer, P., Ed.; Wiley: Chichester, U.K., 1998; pp 952-958.
-
(1998)
Encyclopedia of Computational Chemistry
, pp. 952-958
-
-
Eriksson, L.A.1
-
36
-
-
85073168071
-
Relativistic effects on magnetic resonance parameters and other properties of inorganic molecules and metal complexes
-
Barysz, M. Ishikawa, Y. Springer: Dordrecht, The Netherlands, Vol
-
Autschbach, J. Relativistic effects on magnetic resonance parameters and other properties of inorganic molecules and metal complexes. In Relativistic Methods for Chemists; Barysz, M.; Ishikawa, Y., Eds.; Springer: Dordrecht, The Netherlands, 2010; Vol. 10; pp 521-598.
-
(2010)
Relativistic Methods for Chemists
, vol.10
, pp. 521-598
-
-
Autschbach, J.1
-
37
-
-
0003915529
-
-
Theoretical Chemistry Institute, University of Wisconsin: Madison, WI
-
Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Weinhold, F. NBO 5.0; Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 2001; http://www.chem.wisc.edu/ ∼nbo5.
-
(2001)
NBO 5.0
-
-
Glendening, E.D.1
Badenhoop, J.K.2
Reed, A.E.3
Carpenter, J.E.4
Bohmann, J.A.5
Morales, C.M.6
Weinhold, F.7
-
38
-
-
0000097150
-
Natural bond orbital methods
-
von Ragué Schleyer, P. John Wiley & Sons: Chichester, U.K
-
Weinhold, F. Natural bond orbital methods. In Encyclopedia of Computational Chemistry; von Ragué Schleyer, P., Ed.; John Wiley & Sons: Chichester, U.K., 1998; pp 1792-1811.
-
(1998)
Encyclopedia of Computational Chemistry
, pp. 1792-1811
-
-
Weinhold, F.1
-
39
-
-
77955731500
-
-
Autschbach, J.; Zheng, S.; Schurko, R. W. Concepts Magn. Reson., Part A 2010, 36A, 84-126
-
(2010)
Concepts Magn. Reson., Part A
, vol.36
, pp. 84-126
-
-
Autschbach, J.1
Zheng, S.2
Schurko, R.W.3
-
43
-
-
84857055192
-
-
(
-
Seth, M.; Ziegler, T. (2012, 395, 63-74.
-
(2012)
, vol.395
, pp. 63-74
-
-
Seth, M.1
Ziegler, T.2
-
44
-
-
79957615780
-
-
Schmitt, S.; Jost, P.; van Wüllen, C. J. Chem. Phys. 2011, 134, 194113
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 194113
-
-
Schmitt, S.1
Jost, P.2
Van Wüllen, C.3
-
47
-
-
3142771297
-
-
Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51-57
-
(2004)
Chem. Phys. Lett.
, vol.393
, pp. 51-57
-
-
Yanai, T.1
Tew, D.P.2
Handy, N.C.3
-
51
-
-
0035730848
-
-
Reiher, M.; Salomon, O.; Hess, B. A. Theor. Chem. Acc. 2001, 107, 48-55
-
(2001)
Theor. Chem. Acc.
, vol.107
, pp. 48-55
-
-
Reiher, M.1
Salomon, O.2
Hess, B.A.3
-
53
-
-
84864618219
-
-
Gregson, A. K.; Doddrell, D. M.; Bendall, M. R. Aust. J. Chem. 1979, 32, 1407-1414
-
(1979)
Aust. J. Chem.
, vol.32
, pp. 1407-1414
-
-
Gregson, A.K.1
Doddrell, D.M.2
Bendall, M.R.3
-
55
-
-
0001132752
-
-
Perdew, J. P.; Parr, R. G.; Levy, M.; Balduz, J. L., Jr. Phys. Rev. Lett. 1982, 49, 1691-1694
-
(1982)
Phys. Rev. Lett.
, vol.49
, pp. 1691-1694
-
-
Perdew, J.P.1
Parr, R.G.2
Levy, M.3
Balduz Jr., J.L.4
-
58
-
-
0031675606
-
-
Ikagawa, T.; Otsuka, T.; Kaizu, Y. J. Phys. Chem. A 1998, 102, 649-653
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 649-653
-
-
Ikagawa, T.1
Otsuka, T.2
Kaizu, Y.3
-
59
-
-
1642514496
-
-
Hoshino, Y.; Eto, M.; Fujino, T.; Yukawa, Y.; Ohta, T.; Endo, A.; Shimizu, K.; Sato, G. P. Inorg. Chim. Acta 2004, 357, 600-604
-
(2004)
Inorg. Chim. Acta
, vol.357
, pp. 600-604
-
-
Hoshino, Y.1
Eto, M.2
Fujino, T.3
Yukawa, Y.4
Ohta, T.5
Endo, A.6
Shimizu, K.7
Sato, G.P.8
-
60
-
-
73449105349
-
-
Baer, R.; Livshits, E.; Salzner, U. Annu. Rev. Phys. Chem. 2010, 61, 85-109
-
(2010)
Annu. Rev. Phys. Chem.
, vol.61
, pp. 85-109
-
-
Baer, R.1
Livshits, E.2
Salzner, U.3
-
61
-
-
73649101299
-
-
Stein, T.; Kronik, L.; Baer, R. J. Chem. Phys. 2009, 131, 244119(1)-244119(5)
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 2441191-2441195
-
-
Stein, T.1
Kronik, L.2
Baer, R.3
-
62
-
-
80051636587
-
-
Kuritz, N.; Stein, T.; Baer, R.; Kronik, L. J. Chem. Theory Comput. 2011, 7, 2408-2415
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 2408-2415
-
-
Kuritz, N.1
Stein, T.2
Baer, R.3
Kronik, L.4
-
64
-
-
3142771297
-
-
Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51-57
-
(2004)
Chem. Phys. Lett.
, vol.393
, pp. 51-57
-
-
Yanai, T.1
Tew, D.P.2
Handy, N.C.3
|