-
4
-
-
0035470233
-
The localized-to-delocalized transition in mixed-valence chemistry
-
K.D. Demadis, D.C. Hartshorn, T.J. Meyer. The localized-to-delocalized transition in mixed-valence chemistry. Chem. Rev., 101, 2655 (2001).
-
(2001)
Chem. Rev.
, vol.101
, pp. 2655
-
-
Demadis, K.D.1
Hartshorn, D.C.2
Meyer, T.J.3
-
5
-
-
34347238588
-
Unconventional mixed-valent complexes of ruthenium and osmium
-
W. Kaim, G.K. Lahiri. Unconventional mixed-valent complexes of ruthenium and osmium. Angew. Chem., 119, 1808 (2007)
-
(2007)
Angew. Chem.
, vol.119
-
-
Kaim, W.1
Lahiri, G.K.2
-
7
-
-
0033679866
-
Exploration of mixed-valence chemistry: Inventing new analogues of the creutz-taube ion
-
W. Kaim, A. Klein, M. Glo? ckle. Exploration of mixed-valence chemistry: inventing new analogues of the Creutz-Taube Ion. Acc. Chem. Res., 33, 755 (2000).
-
(2000)
Acc. Chem. Res.
, vol.33
, pp. 755
-
-
Kaim, W.1
Klein, A.2
Glockle, M.3
-
8
-
-
0034681578
-
Almost delocalized intervalence compounds
-
S.F. Nelsen. "Almost delocalized" intervalence compounds. Chem. Eur. J., 6, 581 (2000).
-
(2000)
Chem. Eur. J.
, vol.6
, pp. 581
-
-
Nelsen, S.F.1
-
9
-
-
33746432169
-
A synthetic route to borylene-bridged poly(ferrocenylene)s
-
J.B. Heilmann, M. Scheibitz, Y. Quin, A. Sundararaman, F. Ja? kle, T. Kretz, M. Bolte, H.-W. Lerner, M.C. Holthausen, M. Wagner. A synthetic route to borylene-bridged poly(ferrocenylene)s. Angew. Chem., 118, 934 (2006);
-
(2006)
Angew. Chem.
, vol.118
, pp. 934
-
-
Heilmann, J.B.1
Scheibitz, M.2
Quin, Y.3
Sundararaman, A.4
Jakle, F.5
Kretz, T.6
Bolte, M.7
Lerner, H.-W.8
Holthausen, M.C.9
Wagner, M.10
-
11
-
-
0037366660
-
Persistent and stable radicals of the heavier main group elements and related species
-
P.P. Power. Persistent and stable radicals of the heavier main group elements and related species. Chem. Rev., 103, 789 (2003).
-
(2003)
Chem. Rev.
, vol.103
, pp. 789
-
-
Power, P.P.1
-
12
-
-
0142254700
-
Die borchemie leuchtet: Optische eigenschaften von moleku len und polymeren
-
C.D. Entwistle, T.B. Marder. Die Borchemie leuchtet: optische Eigenschaften von Moleku? len und Polymeren. Angew. Chem., 114, 3051 (2002)
-
(2002)
Angew. Chem.
, vol.114
-
-
Entwistle, C.D.1
Marder, T.B.2
-
14
-
-
24644509786
-
Reversible expansion and contraction of a 1 2-diborylated ferrocene dimer promoted by redox chemistry and nucleophile binding
-
K. Venkatasubbaiah, L.N. Zakharov, W.S. Kassel, A.L. Rheingold, F. Ja? kle. Reversible expansion and contraction of a 1,2-diborylated ferrocene dimer promoted by redox chemistry and nucleophile binding. Angew. Chem., 117, 5564 (2005);
-
(2005)
Angew. Chem.
, vol.117
-
-
Venkatasubbaiah, K.1
Zakharov, L.N.2
Kassel, W.S.3
Rheingold, A.L.4
Jakle, F.5
-
16
-
-
33845925301
-
Electronic communication and negative binding cooperativity in diborylated bithiophenes
-
A. Sundararaman, K. Venkatasubbaiah, M. Victor, L.N. Zakharov, A.L. Rheingold, F. Ja? kle. Electronic communication and negative binding cooperativity in diborylated bithiophenes. J. Am. Chem. Soc., 128, 16557 (2006).
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 16557
-
-
Sundararaman, A.1
Venkatasubbaiah, K.2
Victor, M.3
Zakharov, L.N.4
Rheingold, A.L.5
Jakle, F.6
-
17
-
-
84982412935
-
Nmr-und esr-spektroskopische untersuchungen zur isomerisierung von fu nfring-und sechsring-b/n-heterocyclen
-
H. No? th, W. Winterstein, W. Kaim, H. Bock. NMR-und ESR-spektroskopische Untersuchungen zur Isomerisierung von Fu? nfring-und Sechsring-B/N-Heterocyclen. Chem. Ber., 112, 2494 (1979).
-
(1979)
Chem. Ber.
, vol.112
, pp. 2494
-
-
Noth, H.1
Winterstein, W.2
Kaim, W.3
Bock, H.4
-
18
-
-
37049070158
-
Organoboron substituent effects in epr/endor spectroscopy. Radical ions with b-c and b-n bonds
-
A. Lichtblau, W. Kaim, A. Schulz, T. Stahl. Organoboron substituent effects in EPR/ENDOR spectroscopy. Radical ions with B-C and B-N bonds. J. Chem. Soc., Perkin Trans., 2, 1497 (1992).
-
(1992)
J. Chem. Soc Perkin Trans
, vol.2
, pp. 1497
-
-
Lichtblau, A.1
Kaim, W.2
Schulz, A.3
Stahl, T.4
-
19
-
-
0001116656
-
Chemistry of c-trimethylsilyl-substitued heterocarboranes. 28. Selective alkylation and reactivity of carbons adjacent" and "carbons apart tetracarba-nido-dodecaborane(12) derivatives toward group 1 and group 2 metals. Synthetic, spectroscopic, and structural investigations on lithium-, sodium-, potassium-, cesium-and magnesium-complexed c 4b8 carboranes
-
N.S. Hosmane, H. Zhang, J.A. Maguire, Y. Wang, T. Demissie, T.J. Colacort,M.B. Ezhova, K.-J. Lu, D. Zhu, T.G. Gray, S.C. Helfert, S.N. Hosmane, J.D. Collins, F. Baumann, W. Kaim, W.N. Lipscomb. Chemistry of C-trimethylsilyl-substitued heterocarboranes. 28. Selective alkylation and reactivity of "carbons adjacent" and "carbons apart" tetracarba-nido-dodecaborane(12) derivatives toward group 1 and group 2 metals. Synthetic, spectroscopic, and structural investigations on lithium-, sodium-, potassium-, cesium-and magnesium-complexed C 4B8 carboranes. Organometallics, 19, 497 (2000).
-
(2000)
Organometallics
, vol.19
, pp. 497
-
-
Hosmane, N.S.1
Zhang, H.2
Maguire, J.A.3
Wang, Y.4
Demissie, T.5
Colacort, M.B.6
Ezhova, T.J.7
Lu, K.-J.8
Zhu, D.9
Gray, T.G.10
Helfert, S.C.11
Hosmane, S.N.12
Collins, J.D.13
Baumann, F.14
Kaim, W.15
Lipscomb, W.N.16
-
20
-
-
0038285487
-
Radikalprodukte aus einelektronen-u bertragungsreaktionen von lithiumtriethylhydridoborat nachgewiesen durch esr und multikern(1h, 10b, 11b, 14n)-endor-spektroskopie
-
W. Kaim, W. Lubitz. Radikalprodukte aus Einelektronen-U? bertragungsreaktionen von Lithiumtriethylhydridoborat, nachgewiesen durch ESR und Multikern(1H, 10B, 11B, 14N)-ENDOR-Spektroskopie. Angew. Chem., 95, 915 (1983);
-
(1983)
Angew. Chem.
, vol.95
, pp. 915
-
-
Kaim, W.1
Lubitz, W.2
-
22
-
-
84942691763
-
-
Angew. Chem. (Suppl) 1209 (1983).
-
(1983)
Angew. Chem.
, pp. 1209
-
-
-
23
-
-
0002177030
-
Inorganic hybrid analogues of thiele's and chichibabin's hydrocarbons. Spectroscopy electrochemistry and structure
-
A. Lichtblau, H.-D. Hausen, W. Schwarz, W. Kaim. Inorganic hybrid analogues of Thiele's and Chichibabin's hydrocarbons. spectroscopy, electrochemistry and structure. Inorg. Chem., 32, 73 (1993).
-
(1993)
Inorg. Chem.
, vol.32
, pp. 73
-
-
Lichtblau, A.1
Hausen, H.-D.2
Schwarz, W.3
Kaim, W.4
-
24
-
-
0001379859
-
Paramagnetic cluster ions [b6halnhal0 6-n] 7 (hal, hal0 cl, br, i). Epr evidence for radical stabilization through electronic effects of the halogen substituents
-
V. Lorenzen, W. Preetz, F. Baumann, W. Kaim. Paramagnetic cluster ions [B6HalnHal0 6-n]-7 (Hal, Hal0 Cl, Br, I). EPR evidence for radical stabilization through electronic effects of the halogen substituents. Inorg. Chem., 37, 4011 (1998).
-
(1998)
Inorg. Chem.
, vol.37
, pp. 4011
-
-
Lorenzen, V.1
Preetz, W.2
Baumann, F.3
Kaim, W.4
-
25
-
-
0001740067
-
First structural characterization of a boron-centered radical: X-ray crystal structure of [li(12-crown-4) 2]\+ [bmes3] 7
-
M.M. Olmstead, P.P. Power. First structural characterization of a boron-centered radical: X-ray crystal structure of [Li(12-crown-4)2]\+ [BMes3]-7. J. Am. Chem. Soc., 108, 4235 (1986).
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 4235
-
-
Olmstead, M.M.1
Power, P.P.2
-
26
-
-
84985653109
-
Bor-organische redoxsysteme
-
A. Schulz, W. Kaim. Bor-organische Redoxsysteme. Chem. Ber., 122, 1863 (1989).
-
(1989)
Chem. Ber.
, vol.122
, pp. 1863
-
-
Schulz, A.1
Kaim, W.2
-
28
-
-
84985571907
-
P-phenylendiborane: Spiegelbild der p-phenylendiamine
-
W. Kaim, A. Schulz. p-Phenylendiborane: Spiegelbild der p-Phenylendiamine? Angew. Chem. Int. Ed. Engl., 23, 615 (1984).
-
(1984)
Angew. Chem. Int. Ed. Engl.
, vol.23
, pp. 615
-
-
Kaim, W.1
Schulz, A.2
-
29
-
-
0001199158
-
Third-order nonlinear optical properties of organoboron compounds: Molecular structures and second hyperpolarizabilities
-
Z. Yuan, N.J. Taylor, R. Ramachandran, T.B. Marder. Third-order nonlinear optical properties of organoboron compounds: molecular structures and second hyperpolarizabilities. Appl. Organomet. Chem., 10, 305 (1996).
-
(1996)
Appl. Organomet. Chem.
, vol.10
, pp. 305
-
-
Yuan, Z.1
Taylor, N.J.2
Ramachandran, R.3
Marder, T.B.4
-
30
-
-
0033662482
-
Linear and nonlinear optical properties of three-coordinate organoboron compounds
-
Z. Yuan, J.C. Collings, N.J. Taylor, T.B. Marder, C. Jardin, J.-F. Halet. Linear and nonlinear optical properties of three-coordinate organoboron compounds. J. Solid State Chem., 154, 5 (2000).
-
(2000)
J. Solid State Chem.
, vol.154
, pp. 5
-
-
Yuan, Z.1
Collings, J.C.2
Taylor, N.J.3
Marder, T.B.4
Jardin, C.5
Halet, J.-F.6
-
32
-
-
0034692379
-
An intramolecular boron-boron one-electron s-bond
-
J.D. Hoefelmeier, F.P. Gabbai. An intramolecular boron-boron one-electron s-bond. J. Am. Chem. Soc., 122, 9054 (2000).
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 9054
-
-
Hoefelmeier, J.D.1
Gabbai, F.P.2
-
33
-
-
0011689987
-
Bonding in b6h2-6 and other closo-boranes
-
P.J. Fowler. Bonding in B6H2-6 and other closo-boranes. J. Chem. Soc. Faraday Trans., 82, 61 (1986).
-
(1986)
J. Chem. Soc. Faraday Trans.
, vol.82
, pp. 61
-
-
Fowler, P.J.1
-
34
-
-
0037061106
-
Density functional theory study of anionic and neutral per-substituted 12-vertex boron cage systems b12x12 n-(n2 1, 0)
-
M.L. McKee. Density functional theory study of anionic and neutral per-substituted 12-vertex boron cage systems, B12X12 n-(n2, 1, 0). Inorg. Chem., 41, 1299 (2002).
-
(2002)
Inorg. Chem.
, vol.41
, pp. 1299
-
-
McKee, M.L.1
-
35
-
-
0034679051
-
P.V.R. Schleyer. Ab initio study of the hypercloso boron hydrides bnhn and bnhn 7. Exceptional stability of neutral b13h13
-
M.L. McKee, Z.-X. Wang, P.v.R. Schleyer. Ab initio study of the hypercloso boron hydrides BnHn and BnHn 7. Exceptional stability of neutral B13H13. J. Am. Chem. Soc., 122, 4781 (2000).
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 4781
-
-
McKee, M.L.1
Wang, Z.-X.2
-
36
-
-
0042359017
-
Kristallstrukturen von (n-bu4n) [b6cl6] (n-bu4) [b6br6] und (ph3pnpph3) [b6i6] sowie schwingungsspektren und normalkoordinatenanalyse der hexahalogeno-closo-hexaboratradikalanionen [b6x6] 7, xcl, br, I. Z
-
V. Lorenzen, W. Preetz. Kristallstrukturen von (n-Bu4N) [B6Cl6], (n-Bu4) [B6Br6] und (Ph3PNPPh3) [B6I6] sowie Schwingungsspektren und Normalkoordinatenanalyse der Hexahalogeno-closo-Hexaboratradikalanionen [B6X6]7, XCl, Br, I. Z. Naturforsch., 52b, 565 (1997).
-
(1997)
Naturforsch
, vol.52
, pp. 565
-
-
Lorenzen, V.1
Preetz, W.2
-
37
-
-
84944509595
-
Oxidationsreaktionen an xnb6h67n 27, xcl, br i; N1-6 und kristallstrukturen von [(n-c4h9)n]b6i6 und [(n-c4h9)4n]2b6i6
-
A. Heinrich, H.-J. Keller, W. Preetz. Oxidationsreaktionen an XnB6H67n 27, XCl, Br, I; n1-6 und Kristallstrukturen von [(n-C4H9)N]B6I6 und [(n-C4H9)4N]2B6I6. Z. Naturforsch., 45b, 184 (1990).
-
(1990)
Z. Naturforsch.
, vol.45
, pp. 184
-
-
Heinrich, A.1
Keller, H.-J.2
Preetz, W.3
-
38
-
-
0037901887
-
Two-electron-transfer redox systems part 7: Two-step electrochemical oxidation of the boron subhalide cluster dianions b6x6 27 (xcl, br, i)
-
B. Speiser, T. Wizemann, M. Wuerde. Two-electron-transfer redox systems, Part 7: Two-step electrochemical oxidation of the boron subhalide cluster dianions B6X6 27 (XCl, Br, I). Inorg. Chem., 42, 4018 (2003).
-
(2003)
Inorg. Chem.
, vol.42
, pp. 4018
-
-
Speiser, B.1
Wizemann, T.2
Wuerde, M.3
-
39
-
-
0033460640
-
The closo-cluster triad: B9x9, [b9x9]-7, and [b9x9]27 with tricapped trigonal prisms (xcl, br, i). Syntheses, crystal and electronic structures
-
H. Binder, R. Kellner, K. Vaas, M. Hein, F. Baumann, M. Wanner, R. Winter, W. Kaim, W. Ho? nle, Y. Grin, U. Wedig, M. Schultheiss, R.K. Kremer, H.G. von Schnering, O. Groeger, G. Engelhardt. The closo-cluster triad: B9X9, [B9X9]-7, and [B9X9]27 with tricapped trigonal prisms (XCl, Br, I). Syntheses, crystal and electronic structures. Z. Anorg. Allg. Chem., 625, 1059 (1999).
-
(1999)
Z. Anorg. Allg. Chem.
, vol.625
, pp. 1059
-
-
Binder, H.1
Kellner, R.2
Vaas, K.3
Hein, M.4
Baumann, F.5
Wanner, M.6
Winter, R.7
Kaim, W.8
Honle, W.9
Grin, Y.10
Wedig, U.11
Schultheiss, M.12
Kremer, R.K.13
Von Schnering, H.G.14
Groeger, O.15
Engelhardt, G.16
-
40
-
-
34250822242
-
A 9-borylated acridinyl radical
-
C.-W. Chiu, F.P. Gabbai. A 9-borylated acridinyl radical. Angew. Chem., 119, 1753 (2007)
-
(2007)
Angew. Chem.
, vol.119
-
-
Chiu, C.-W.1
Gabbai, F.P.2
-
42
-
-
20644438873
-
Chemistry with adf
-
G.te Velde, F.M. Bickelhaupt, E.J. Baerends, C. Fonseca Guerra, S.J.A. van Gisbergen, J.G. Snijders, T. Ziegler. Chemistry with ADF. J. Comput. Chem., 22, 931 (2001).
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 931
-
-
Velde, G.1
Bickelhaupt, F.M.2
Baerends, E.J.3
Fonseca Guerra, C.4
Van Gisbergen, S.J.A.5
Snijders, J.G.6
Ziegler, T.7
-
43
-
-
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, L. 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, 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, 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, L.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..
-
44
-
-
4243539377
-
Electronic structure calculations on workstation computers: The program system turbomole
-
R. Ahlrichs, M. Ba? r, M. Ha? ser, H. Horn, C. Ko? lmel. Electronic structure calculations on workstation computers: the program system TURBOMOLE. Chem. Phys. Lett., 162, 165 (1989).
-
(1989)
Chem. Phys. Lett.
, vol.162
, pp. 165
-
-
Ahlrichs, R.1
Bar, M.2
Haser, M.3
Horn, H.4
Kolmel, C.5
-
45
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asymptotic behavior
-
A.D. Becke. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A, 38, 3098 (1988).
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098
-
-
Becke, A.D.1
-
46
-
-
5944261746
-
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
-
J.P. Perdew. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Phys. Rev. B, 33, 8822 (1986).
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8822
-
-
Perdew, J.P.1
-
47
-
-
0000092151
-
Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects
-
E. van Lenthe, A. van der Avoird, P.E.S. Wormer. Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects. J. Chem. Phys., 108, 4783 (1998).
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 4783
-
-
Van Lenthe, E.1
Avoird Der A.Van2
Wormer, P.E.S.3
-
48
-
-
0001368303
-
Density functional calculations of molecular g-tensors in the zero-order regular approximation for relativistic effects
-
E. van Lenthe, A. van der Avoird, P.E.S. Wormer. Density functional calculations of molecular g-tensors in the zero-order regular approximation for relativistic effects. J. Chem. Phys., 107, 2488 (1997).
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 2488
-
-
Van Lenthe, E.1
Avoird Der A.Van2
Wormer, P.E.S.3
-
49
-
-
33748545144
-
The influence of polarization functions on molecular orbital hydrogenation energies
-
P.C. Hariharan, J.A. Pople. The influence of polarization functions on molecular orbital hydrogenation energies. Theor. Chim. Acta, 28, 213 (1973).
-
(1973)
Theor. Chim. Acta
, vol.28
, pp. 213
-
-
Hariharan, P.C.1
Pople, J.A.2
-
50
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
A.D.J. Becke. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys., 98, 5648 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.J.1
-
52
-
-
26344435738
-
Fully optimized contracted Gaussian basis sets for atoms li to kr
-
A. Scha? fer, H. Horn, R. Ahlrichs. Fully optimized contracted gaussian basis sets for atoms Li to Kr. J. Chem. Phys., 97, 2571 (1992).
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2571
-
-
Schafer, A.1
Horn, H.2
Ahlrichs, R.3
-
53
-
-
0001322105
-
Rationale for mixing exact exchange with density functional approximations
-
J.P. Perdew, M. Ernzerhof, K. Burke. Rationale for mixing exact exchange with density functional approximations. J. Chem. Phys., 105, 9982 (1996).
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 9982
-
-
Perdew, J.P.1
Ernzerhof, M.2
Burke, K.3
|