-
1
-
-
15944393779
-
Excitation energies of metal complexes with time-dependent density functional theory
-
Kaltsoyannis N., and McGrady J.E. (Eds), Springer, Heidelberg
-
Rosa A., Ricciardi G., Gritsenko O., and Baerends E.J. Excitation energies of metal complexes with time-dependent density functional theory. In: Kaltsoyannis N., and McGrady J.E. (Eds). Principles and Applications of Density Functional Theory in Inorganic Chemistry I, vol. 112 of Structure and Bonding (2004), Springer, Heidelberg 49
-
(2004)
Principles and Applications of Density Functional Theory in Inorganic Chemistry I, vol. 112 of Structure and Bonding
, pp. 49
-
-
Rosa, A.1
Ricciardi, G.2
Gritsenko, O.3
Baerends, E.J.4
-
2
-
-
20544471096
-
The calculation of NMR parameters in transition metal complexes
-
Kaltsoyannis N., and McGrady J.E. (Eds), Springer, Heidelberg
-
Autschbach J. The calculation of NMR parameters in transition metal complexes. In: Kaltsoyannis N., and McGrady J.E. (Eds). Principles and Applications of Density Functional Theory in Inorganic Chemistry I, vol. 112 of Structure and Bonding (2004), Springer, Heidelberg 1
-
(2004)
Principles and Applications of Density Functional Theory in Inorganic Chemistry I, vol. 112 of Structure and Bonding
, pp. 1
-
-
Autschbach, J.1
-
3
-
-
27644520398
-
Relativistic calculation of spin-spin coupling constants
-
Kaupp M., Bühl M., and Malkin V.G. (Eds), Wiley-VCH, Weinheim
-
Autschbach J., and Ziegler T. Relativistic calculation of spin-spin coupling constants,. In: Kaupp M., Bühl M., and Malkin V.G. (Eds). Calculation of NMR and EPR Parameters. Theory and Applications (2004), Wiley-VCH, Weinheim
-
(2004)
Calculation of NMR and EPR Parameters. Theory and Applications
-
-
Autschbach, J.1
Ziegler, T.2
-
5
-
-
27644566602
-
Calculation of heavy-nucleus chemical shifts: relativistic all-electron methods
-
Kaupp M., Bühl M., and Malkin V.G. (Eds), Wiley-VCH, Weinheim
-
Autschbach J. Calculation of heavy-nucleus chemical shifts: relativistic all-electron methods. In: Kaupp M., Bühl M., and Malkin V.G. (Eds). Calculation of NMR and EPR Parameters. Theory and Applications (2004), Wiley-VCH, Weinheim
-
(2004)
Calculation of NMR and EPR Parameters. Theory and Applications
-
-
Autschbach, J.1
-
7
-
-
22044436302
-
NMR of transition metal compounds
-
Kaupp M., Bühl M., and Malkin V.G. (Eds), Wiley-VCH, Weinheim
-
Bühl M. NMR of transition metal compounds. In: Kaupp M., Bühl M., and Malkin V.G. (Eds). Calculation of NMR and EPR Parameters. Theory and Applications (2004), Wiley-VCH, Weinheim 421
-
(2004)
Calculation of NMR and EPR Parameters. Theory and Applications
, pp. 421
-
-
Bühl, M.1
-
8
-
-
0000223917
-
NMR of transition metal compounds
-
von Ragué Schleyer P. (Ed), John Wiley & Sons, Chichester
-
Kaupp M., Malkin V.G., and Malkina O.L. NMR of transition metal compounds. In: von Ragué Schleyer P. (Ed). Encyclopedia of Computational Chemistry (1998), John Wiley & Sons, Chichester 1857
-
(1998)
Encyclopedia of Computational Chemistry
, pp. 1857
-
-
Kaupp, M.1
Malkin, V.G.2
Malkina, O.L.3
-
9
-
-
34247552832
-
Computational NMR spectroscopy: reversing the information flow
-
Bagno A., and Saielli G. Computational NMR spectroscopy: reversing the information flow. Theor. Chem. Acc. 117 (2007) 603
-
(2007)
Theor. Chem. Acc.
, vol.117
, pp. 603
-
-
Bagno, A.1
Saielli, G.2
-
11
-
-
3042640517
-
Applications to EPR in bioinorganic chemistry
-
Kaupp M., Bühl M., and Malkin V.G. (Eds), Wiley-VCH, Weinheim
-
Neese F. Applications to EPR in bioinorganic chemistry. In: Kaupp M., Bühl M., and Malkin V.G. (Eds). Calculation of NMR and EPR Parameters. Theory and Applications (2004), Wiley-VCH, Weinheim 581
-
(2004)
Calculation of NMR and EPR Parameters. Theory and Applications
, pp. 581
-
-
Neese, F.1
-
16
-
-
0001348235
-
Molecular properties
-
Grotendorst J. (Ed), John von Neumann Institute for Computing, Jülich
-
Gauss J. Molecular properties. In: Grotendorst J. (Ed). Modern Methods and Algorithms of Quantum Chemistry, vol. 3 of NIC (2000), John von Neumann Institute for Computing, Jülich 541
-
(2000)
Modern Methods and Algorithms of Quantum Chemistry, vol. 3 of NIC
, pp. 541
-
-
Gauss, J.1
-
19
-
-
37049084452
-
-
Helgaker T., Ruud K., Bak K.L., Jørgensen P., and Olsen J. Faraday Discuss 99 (1994) 165
-
(1994)
Faraday Discuss
, vol.99
, pp. 165
-
-
Helgaker, T.1
Ruud, K.2
Bak, K.L.3
Jørgensen, P.4
Olsen, J.5
-
28
-
-
0001157659
-
Time-dependent density functional response theory for molecules
-
Chong D.P. (Ed), World Scientific, Singapore
-
Casida M.E. Time-dependent density functional response theory for molecules. In: Chong D.P. (Ed). Recent Advances in Density Functional Methods, vol. 1 (1995), World Scientific, Singapore 155
-
(1995)
Recent Advances in Density Functional Methods, vol. 1
, pp. 155
-
-
Casida, M.E.1
-
29
-
-
0012937024
-
The ab initio calculation of molecular properties other than the potential energy surface
-
Bunker P.R., and Jensen P. (Eds), John Wiley & Sons, London
-
Sauer S.P.A., and Packer M.J. The ab initio calculation of molecular properties other than the potential energy surface. In: Bunker P.R., and Jensen P. (Eds). Computational Molecular Spectroscopy (2000), John Wiley & Sons, London 221
-
(2000)
Computational Molecular Spectroscopy
, pp. 221
-
-
Sauer, S.P.A.1
Packer, M.J.2
-
32
-
-
0012357353
-
Relativistic computation of NMR shieldings and spin-spin coupling constants
-
Grant D.M., and Harris R.K. (Eds), John Wiley & Sons, Chichester
-
Autschbach J., and Ziegler T. Relativistic computation of NMR shieldings and spin-spin coupling constants. In: Grant D.M., and Harris R.K. (Eds). Encyclopedia of Nuclear Magnetic Resonance, vol. 9 (2002), John Wiley & Sons, Chichester 306
-
(2002)
Encyclopedia of Nuclear Magnetic Resonance, vol. 9
, pp. 306
-
-
Autschbach, J.1
Ziegler, T.2
-
34
-
-
0000000159
-
Fundamentals of Relativistic Effects in Chemistry
-
Masic Z.B. (Ed), Springer, Berlin
-
Schwarz W.H.E. Fundamentals of Relativistic Effects in Chemistry. In: Masic Z.B. (Ed). The Concept of the Chemical Bond, vol. 2 (1990), Springer, Berlin 559
-
(1990)
The Concept of the Chemical Bond, vol. 2
, pp. 559
-
-
Schwarz, W.H.E.1
-
35
-
-
0002048679
-
Relativistic theory and applications
-
von Ragué Schleyer P. (Ed), John Wiley & Sons, Chichester
-
Hess B.A. Relativistic theory and applications. In: von Ragué Schleyer P. (Ed). Encyclopedia of Computational Chemistry (1998), John Wiley & Sons, Chichester 2499
-
(1998)
Encyclopedia of Computational Chemistry
, pp. 2499
-
-
Hess, B.A.1
-
40
-
-
0000906447
-
-
Maliarik M., Berg K., Glaser J., Sandström M., and Tóth I. Inorg. Chem. 37 (1998) 2910
-
(1998)
Inorg. Chem.
, vol.37
, pp. 2910
-
-
Maliarik, M.1
Berg, K.2
Glaser, J.3
Sandström, M.4
Tóth, I.5
-
41
-
-
33745711720
-
-
Chen W., Liu F., Matsumoto K., Autschbach J., Le Guennic B., Ziegler T., Maliarik M., and Glaser J. Inorg. Chem. 45 (2006) 4526
-
(2006)
Inorg. Chem.
, vol.45
, pp. 4526
-
-
Chen, W.1
Liu, F.2
Matsumoto, K.3
Autschbach, J.4
Le Guennic, B.5
Ziegler, T.6
Maliarik, M.7
Glaser, J.8
-
47
-
-
0000211269
-
-
Schipper P.R.T., Gritsenko O.V., van Gisbergen S.J.A., and Baerends E.J. J. Chem. Phys. 112 3 (2000) 1344
-
(2000)
J. Chem. Phys.
, vol.112
, Issue.3
, pp. 1344
-
-
Schipper, P.R.T.1
Gritsenko, O.V.2
van Gisbergen, S.J.A.3
Baerends, E.J.4
-
62
-
-
0000204404
-
-
Wolff S.K., Ziegler T., van Lenthe E., and Baerends E.J. J. Chem. Phys. 110 16 (1999) 7689
-
(1999)
J. Chem. Phys.
, vol.110
, Issue.16
, pp. 7689
-
-
Wolff, S.K.1
Ziegler, T.2
van Lenthe, E.3
Baerends, E.J.4
-
64
-
-
28244502180
-
-
Matsumoto K., Arai S., Ochiai M., Chen W., Nakata A., Nakai S., and Kinoshita H. Inorg. Chem. 44 (2005) 8552
-
(2005)
Inorg. Chem.
, vol.44
, pp. 8552
-
-
Matsumoto, K.1
Arai, S.2
Ochiai, M.3
Chen, W.4
Nakata, A.5
Nakai, S.6
Kinoshita, H.7
-
66
-
-
0037007920
-
-
Bühl M., Mauschick F.T., Terstegen F., and Wrackmeyer B. Angew. Chem. Int. Ed. 41 13 (2002) 2312
-
(2002)
Angew. Chem. Int. Ed.
, vol.41
, Issue.13
, pp. 2312
-
-
Bühl, M.1
Mauschick, F.T.2
Terstegen, F.3
Wrackmeyer, B.4
-
72
-
-
1642564655
-
-
Autschbach J., Hess B.A., Johansson P.A., Neugebauer J., Patzschke M., Pyykkö P., Reiher M., and Sundholm D. Phys. Chem. Chem. Phys. 6 (2004) 11
-
(2004)
Phys. Chem. Chem. Phys.
, vol.6
, pp. 11
-
-
Autschbach, J.1
Hess, B.A.2
Johansson, P.A.3
Neugebauer, J.4
Patzschke, M.5
Pyykkö, P.6
Reiher, M.7
Sundholm, D.8
-
74
-
-
0037122106
-
-
(Angew. Chem. 114, 4980-4983)
-
Li X., Kiran B., Li J., Zhai H.-J., and Wang L.-S. Angew. Chem. Int. Ed. 41 (2002) 4786 (Angew. Chem. 114, 4980-4983)
-
(2002)
Angew. Chem. Int. Ed.
, vol.41
, pp. 4786
-
-
Li, X.1
Kiran, B.2
Li, J.3
Zhai, H.-J.4
Wang, L.-S.5
-
77
-
-
0000256817
-
-
Scherbaum F., Grohmann A., Huber B., Krüger C., and Schmidbaur H. Angew. Chem. 100 (1988) 1602
-
(1988)
Angew. Chem.
, vol.100
, pp. 1602
-
-
Scherbaum, F.1
Grohmann, A.2
Huber, B.3
Krüger, C.4
Schmidbaur, H.5
-
78
-
-
84990147637
-
-
(Angew. Chem. 1998, 100, 1602-1604)
-
Scherbaum F., Grohmann A., Huber B., Krüger C., and Schmidbaur H. Angew. Chem., Int. Ed. 27 (1988) 1544 (Angew. Chem. 1998, 100, 1602-1604)
-
(1988)
Angew. Chem., Int. Ed.
, vol.27
, pp. 1544
-
-
Scherbaum, F.1
Grohmann, A.2
Huber, B.3
Krüger, C.4
Schmidbaur, H.5
-
80
-
-
37049123856
-
-
Albano V.G., Sanson M., Chini P., and Martinengo S. J. Chem. Soc., Dalton Trans. 6 (1973) 651
-
(1973)
J. Chem. Soc., Dalton Trans.
, vol.6
, pp. 651
-
-
Albano, V.G.1
Sanson, M.2
Chini, P.3
Martinengo, S.4
-
83
-
-
37049101920
-
-
Jackson P.F., Johnson B.F.G., Lewis J., Nicholls J.N., McPartlin M., and Nelson W.J.H. J. Chem. Soc., Chem. Commun. 12 (1980) 564
-
(1980)
J. Chem. Soc., Chem. Commun.
, vol.12
, pp. 564
-
-
Jackson, P.F.1
Johnson, B.F.G.2
Lewis, J.3
Nicholls, J.N.4
McPartlin, M.5
Nelson, W.J.H.6
-
85
-
-
0009005804
-
-
M. Kaupp, Chem. Commun. (1996) 1141-1142.
-
-
-
-
88
-
-
33748227930
-
-
(Angew. Chem. 1991, 103, 1552-1553)
-
Schmidbaur H., Brachthäuser B., and Steigelmann O. Angew. Chem., Int. Ed. 30 (1991) 1488 (Angew. Chem. 1991, 103, 1552-1553)
-
(1991)
Angew. Chem., Int. Ed.
, vol.30
, pp. 1488
-
-
Schmidbaur, H.1
Brachthäuser, B.2
Steigelmann, O.3
-
89
-
-
0031887727
-
-
Kaupp M., Malkina O.L., Malkin V.G., and Pyykkö P. Chem. Eur. J. 4 1 (1998) 118
-
(1998)
Chem. Eur. J.
, vol.4
, Issue.1
, pp. 118
-
-
Kaupp, M.1
Malkina, O.L.2
Malkin, V.G.3
Pyykkö, P.4
-
92
-
-
33645229445
-
-
Gracia J., Poblet J.M., Fernández J.A., Autschbach J., and Kazansky L.P. Eur. J. Inorg. Chem. (2006) 1149
-
(2006)
Eur. J. Inorg. Chem.
, pp. 1149
-
-
Gracia, J.1
Poblet, J.M.2
Fernández, J.A.3
Autschbach, J.4
Kazansky, L.P.5
-
100
-
-
0038340978
-
-
Ruden T.A., Lutnæs O.B., Helgaker T., and Ruud K. J. Chem. Phys. 118 21 (2003) 9572
-
(2003)
J. Chem. Phys.
, vol.118
, Issue.21
, pp. 9572
-
-
Ruden, T.A.1
Lutnæs, O.B.2
Helgaker, T.3
Ruud, K.4
-
107
-
-
17644418704
-
-
Gelabert R., Moreno M., Lluch J.M., Lledós A., and Heinekey D.M. J. Am. Chem. Soc. 127 (2005) 5632
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 5632
-
-
Gelabert, R.1
Moreno, M.2
Lluch, J.M.3
Lledós, A.4
Heinekey, D.M.5
-
108
-
-
34250774661
-
-
D.G. Gusev, private communication.
-
-
-
-
112
-
-
0001556625
-
-
Cheeseman J.R., Frisch M.J., Devlin F.J., and Stephens P.J. J. Phys. Chem. A 104 5 (2000) 1039
-
(2000)
J. Phys. Chem. A
, vol.104
, Issue.5
, pp. 1039
-
-
Cheeseman, J.R.1
Frisch, M.J.2
Devlin, F.J.3
Stephens, P.J.4
-
113
-
-
84962476313
-
-
Stephens P.J., Devlin F.J., Cheeseman J.R., and Frisch M.J. J. Phys. Chem. A 105 22 (2001) 5356
-
(2001)
J. Phys. Chem. A
, vol.105
, Issue.22
, pp. 5356
-
-
Stephens, P.J.1
Devlin, F.J.2
Cheeseman, J.R.3
Frisch, M.J.4
-
114
-
-
0034090652
-
-
Furche F., Ahlrichs R., Wachsmann C., Weber E., Sobanski A., Vögtle F., and Grimme S. J. Am. Chem. Soc. 122 8 (2000) 1717
-
(2000)
J. Am. Chem. Soc.
, vol.122
, Issue.8
, pp. 1717
-
-
Furche, F.1
Ahlrichs, R.2
Wachsmann, C.3
Weber, E.4
Sobanski, A.5
Vögtle, F.6
Grimme, S.7
-
118
-
-
0037043411
-
-
Autschbach J., Ziegler T., Patchkovskii S., van Gisbergen S.J.A., and Baerends E.J. J. Chem. Phys. 117 (2002) 581
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 581
-
-
Autschbach, J.1
Ziegler, T.2
Patchkovskii, S.3
van Gisbergen, S.J.A.4
Baerends, E.J.5
-
121
-
-
0037504898
-
Theoretical approach to natural electronic optical activity
-
Nakanishi K., Berova N., and Woody R.W. (Eds), VCH, New York
-
Volosov A., and Woody R.W. Theoretical approach to natural electronic optical activity. In: Nakanishi K., Berova N., and Woody R.W. (Eds). Circular Dichroism. Principles and Applications (1994), VCH, New York
-
(1994)
Circular Dichroism. Principles and Applications
-
-
Volosov, A.1
Woody, R.W.2
-
125
-
-
33644916116
-
-
Autschbach J., Jensen L., Schatz G.C., Tse Y.C.E., and Krykunov M. J. Phys. Chem. A 110 (2006) 2461
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 2461
-
-
Autschbach, J.1
Jensen, L.2
Schatz, G.C.3
Tse, Y.C.E.4
Krykunov, M.5
-
127
-
-
20544447889
-
Circular dichroism of inorganic complexes: Interpretation and applications
-
Berova N., Nakanishi K., and Woody R.W. (Eds), VCH, New York
-
Kuroda R., and Saito Y. Circular dichroism of inorganic complexes: Interpretation and applications. In: Berova N., Nakanishi K., and Woody R.W. (Eds). Circular Dichroism: Principles and Applications. 2nd ed. (2000), VCH, New York
-
(2000)
Circular Dichroism: Principles and Applications. 2nd ed.
-
-
Kuroda, R.1
Saito, Y.2
-
128
-
-
34250767908
-
-
B.E., Douglas, Y., Saito, (Eds.), Stereochemistry of Optically Active Transition Metal Compounds, vol. 119 of ACS Symposium Series, Americal Chemical Society, Washington, 1980.
-
-
-
-
134
-
-
33846280845
-
-
Vargas A., Zerara M., Krausz E., Hauser A., and Lawson Daku L.M. J. Chem. Theor. Comput. 2 (2006) 1342
-
(2006)
J. Chem. Theor. Comput.
, vol.2
, pp. 1342
-
-
Vargas, A.1
Zerara, M.2
Krausz, E.3
Hauser, A.4
Lawson Daku, L.M.5
-
150
-
-
0036605318
-
-
Autschbach J., Sikierski S., Schwerdtfeger P., Seth M., and Schwarz W.H.E. J. Comput. Chem. 23 (2002) 804
-
(2002)
J. Comput. Chem.
, vol.23
, pp. 804
-
-
Autschbach, J.1
Sikierski, S.2
Schwerdtfeger, P.3
Seth, M.4
Schwarz, W.H.E.5
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