-
1
-
-
2442687873
-
Stair motifs at protein-DNA interfaces: Nonadditivity of H-bond, stacking, and cation-π interactions
-
DOI 10.1021/ja049620g
-
C. Biot, R. Wintjens, and M. Rooman, J. Am. Chem. Soc. 126, 6220 (2004). 10.1021/ja049620g (Pubitemid 38657035)
-
(2004)
Journal of the American Chemical Society
, vol.126
, Issue.20
, pp. 6220-6221
-
-
Biot, C.1
Wintjens, R.2
Rooman, M.3
-
2
-
-
0242417008
-
Interactions with aromatic rings in chemical and biological recognition
-
DOI 10.1002/anie.200390319
-
E. A. Meyer, R. K. Castellano, and F. Diederich, Angew. Chem., Int. Ed. Engl. 42, 1210 (2003). 10.1002/anie.200390319 (Pubitemid 36410287)
-
(2003)
Angewandte Chemie - International Edition
, vol.42
, Issue.11
, pp. 1210-1250
-
-
Meyer, E.A.1
Castellano, R.K.2
Diederich, F.3
-
5
-
-
0001626413
-
-
10.1146/annurev.pc.32.100181.002043
-
R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1982). 10.1146/annurev.pc.32.100181.002043
-
(1982)
Annu. Rev. Phys. Chem.
, vol.32
, pp. 359
-
-
Bartlett, R.J.1
-
8
-
-
34848865038
-
High accuracy benchmark calculations on the benzene dimer potential energy surface
-
DOI 10.1016/j.cplett.2007.09.003, PII S0009261407012249
-
T. Janowski and P. Pulay, Chem. Phys. Lett. 447, 27 (2007). 10.1016/j.cplett.2007.09.003 (Pubitemid 47498334)
-
(2007)
Chemical Physics Letters
, vol.447
, Issue.1-3
, pp. 27-32
-
-
Janowski, T.1
Pulay, P.2
-
9
-
-
33744470857
-
-
10.1039/B600027D.
-
P. Jureka, J. poner, J. ern, and P. Hobza, Phys. Chem. Chem. Phys. 10.1039/B600027D 8, 1985 (2006).
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 1985
-
-
Jureka, P.1
Poner, J.2
Ern, J.3
Hobza, P.4
-
11
-
-
33744950402
-
The world of non-covalent interactions: 2006
-
DOI 10.1135/cccc20060443
-
P. Hobza, R. Zahradnik, and K. Müller-Dethlefs, Collect. Czech. Chem. Commun. 71, 443 (2006). 10.1135/cccc20060443 (Pubitemid 43854912)
-
(2006)
Collection of Czechoslovak Chemical Communications
, vol.71
, Issue.4
, pp. 443-531
-
-
Hobza, P.1
Zahradnik, R.2
Muller-Dethlefs, K.3
-
13
-
-
57049169166
-
-
10.1021/jp805528v
-
K. L. Copeland, J. A. Anderson, A. R. Farley, J. R. Cox, and G. S. Tschumper, J. Phys. Chem. B 112, 14291 (2008). 10.1021/jp805528v
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 14291
-
-
Copeland, K.L.1
Anderson, J.A.2
Farley, A.R.3
Cox, J.R.4
Tschumper, G.S.5
-
14
-
-
43449096624
-
-
10.1039/b718720c
-
D. M. Bates, J. A. Anderson, P. Oloyede, and G. S. Tschumper, Phys. Chem. Chem. Phys. 10, 2775 (2008). 10.1039/b718720c
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 2775
-
-
Bates, D.M.1
Anderson, J.A.2
Oloyede, P.3
Tschumper, G.S.4
-
15
-
-
68249162229
-
-
10.1080/00268970802695404
-
A. M. ElSohly, B. W. Hopkins, K. L. Copeland, and G. S. Tschumper, Mol. Phys. 107, 923 (2009). 10.1080/00268970802695404
-
(2009)
Mol. Phys.
, vol.107
, pp. 923
-
-
Elsohly, A.M.1
Hopkins, B.W.2
Copeland, K.L.3
Tschumper, G.S.4
-
19
-
-
77951119829
-
-
10.1063/1.3378024
-
T. Takatani, E. G. Hohenstein, M. Malagoli, M. S. Marshall, and C. D. Sherrill, J. Chem. Phys. 132, 144104 (2010). 10.1063/1.3378024
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 144104
-
-
Takatani, T.1
Hohenstein, E.G.2
Malagoli, M.3
Marshall, M.S.4
Sherrill, C.D.5
-
20
-
-
7544226593
-
-
10.1016/0009-2614(69)80118-1
-
H. B. Jansen and P. Ros, Chem. Phys. Lett. 3, 140 (1969). 10.1016/0009-2614(69)80118-1
-
(1969)
Chem. Phys. Lett.
, vol.3
, pp. 140
-
-
Jansen, H.B.1
Ros, P.2
-
21
-
-
84890021933
-
-
10.1080/00268977000101561
-
S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). 10.1080/00268977000101561
-
(1970)
Mol. Phys.
, vol.19
, pp. 553
-
-
Boys, S.F.1
Bernardi, F.2
-
22
-
-
0001663477
-
-
10.1063/1.1667911
-
N. R. Kestner, J. Chem. Phys. 48, 252 (1968). 10.1063/1.1667911
-
(1968)
J. Chem. Phys.
, vol.48
, pp. 252
-
-
Kestner, N.R.1
-
24
-
-
0033599147
-
-
10.1021/jp992605r
-
A. Karpfen, J. Phys. Chem. A 103, 11431 (1999). 10.1021/jp992605r
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 11431
-
-
Karpfen, A.1
-
25
-
-
18244407991
-
Integrated quantum mechanical approaches for extended π systems: Multicentered QM/QM studies of the cyanogen and diacetylene trimers
-
DOI 10.1016/j.cplett.2005.03.115, PII S0009261405004653
-
B. W. Hopkins and G. S. Tschumper, Chem. Phys. Lett. 407, 362 (2005). 10.1016/j.cplett.2005.03.115 (Pubitemid 40626603)
-
(2005)
Chemical Physics Letters
, vol.407
, Issue.4-6
, pp. 362-367
-
-
Hopkins, B.W.1
Tschumper, G.S.2
-
26
-
-
80052811604
-
-
10.1021/ct200374m .
-
E. G. Hohenstein, H. J. Jaeger, E. J. Carrell, G. S. Tschumper, and C. D. Sherrill, J. Chem. Theory Comput. 10.1021/ct200374m 7 (9), 2842 (2011).
-
(2011)
J. Chem. Theory Comput.
, vol.7
, Issue.9
, pp. 2842
-
-
Hohenstein, E.G.1
Jaeger, H.J.2
Carrell, E.J.3
Tschumper, G.S.4
Sherrill, C.D.5
-
29
-
-
50149118355
-
-
10.1016/j.jms.2008.02.020
-
S. Thorwirth, M. E. Harding, D. Muders, and J. Gauss, J. Mol. Spectrosc. 251, 220 (2008). 10.1016/j.jms.2008.02.020
-
(2008)
J. Mol. Spectrosc.
, vol.251
, pp. 220
-
-
Thorwirth, S.1
Harding, M.E.2
Muders, D.3
Gauss, J.4
-
30
-
-
0034658171
-
-
10.1039/B000225I.
-
M. Brönstrup, J. Gottfriedsen, I. Kretzschmar, S. J. Blanksby, H. Schwarz, and H. Schumann, Phys. Chem. Chem. Phys. 10.1039/B000225I 2, 2245 (2000).
-
(2000)
Phys. Chem. Chem. Phys.
, vol.2
, pp. 2245
-
-
Brönstrup, M.1
Gottfriedsen, J.2
Kretzschmar, I.3
Blanksby, S.J.4
Schwarz, H.5
Schumann, H.6
-
31
-
-
75749083809
-
-
Gaussian, Inc., Wallingford, CT.
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09 Revision A.1., Gaussian, Inc., Wallingford, CT, 2009.
-
(2009)
GAUSSIAN 09 Revision A.1
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
-
32
-
-
0035672621
-
-
10.1039/B106927F.
-
B. Hajgat, N.-N. Pham-Tran, T. Veszprémi, and M. T. Nguyen, Phys. Chem. Chem. Phys. 10.1039/B106927F 3, 5158 (2001).
-
(2001)
Phys. Chem. Chem. Phys.
, vol.3
, pp. 5158
-
-
Hajgat, B.1
Pham-Tran, N.-N.2
Veszprémi, T.3
Nguyen, M.T.4
-
37
-
-
33746614482
-
-
10.1063/1.456153
-
T. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning, T.1
-
39
-
-
36849140788
-
-
10.1063/1.1696113
-
S. Huzinaga, J. Chem. Phys. 42, 1293 (1965). 10.1063/1.1696113
-
(1965)
J. Chem. Phys.
, vol.42
, pp. 1293
-
-
Huzinaga, S.1
-
41
-
-
33748498048
-
-
in, edited by H. F. Schaefer (Plenum, New York), Cha
-
T. H. Dunning and J. P. Hay, in Modern Theoretical Chemistry, edited by, H. F. Schaefer, (Plenum, New York, 1971), Chap., pp. 1-27.
-
(1971)
Modern Theoretical Chemistry
, pp. 1-27
-
-
Dunning, T.H.1
Hay, J.P.2
-
44
-
-
26244461462
-
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
-
DOI 10.1039/b508541a
-
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). 10.1039/b508541a (Pubitemid 41412231)
-
(2005)
Physical Chemistry Chemical Physics
, vol.7
, Issue.18
, pp. 3297-3305
-
-
Weigend, F.1
Ahlrichs, R.2
-
45
-
-
0001222210
-
-
10.1016/S0009-2614(99)00179-7
-
A. Halkier, T. Helgaker, P. Jrgensen, W. Klopper, and J. Olsen, Chem. Phys. Lett. 302, 437 (1999). 10.1016/S0009-2614(99)00179-7
-
(1999)
Chem. Phys. Lett.
, vol.302
, pp. 437
-
-
Halkier, A.1
Helgaker, T.2
Jrgensen, P.3
Klopper, W.4
Olsen, J.5
-
46
-
-
36449009589
-
-
10.1063/1.464749
-
D. Feller, J. Chem. Phys. 98, 7059 (1993). 10.1063/1.464749
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 7059
-
-
Feller, D.1
-
47
-
-
0000724478
-
-
10.1063/1.473863.
-
T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 10.1063/1.473863 106, 9639 (1997).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 9639
-
-
Helgaker, T.1
Klopper, W.2
Koch, H.3
Noga, J.4
-
48
-
-
0035366784
-
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
-
DOI 10.1063/1.1367373
-
T. H. Dunning, K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001). 10.1063/1.1367373 (Pubitemid 32535594)
-
(2001)
Journal of Chemical Physics
, vol.114
, Issue.21
, pp. 9244-9253
-
-
Dunning Jr., T.H.1
Peterson, K.A.2
Wilson, A.K.3
-
49
-
-
33747615553
-
-
H.-J. Werner, P. J. Knowles, F. R. Manby, M. Schütz, MOLPRO, version 2010.1, a package of ab initio programs, 2010, see http://www.molpro.net.
-
(2010)
OLPRO, Version 2010.1, A Package of ab Initio Programs
-
-
Werner, H.-J.1
Knowles, P.J.2
Manby, F.R.3
Schütz, M.4
-
50
-
-
77249090978
-
-
CFOUR, a quantum-chemical program package by, with contributions from, and the integral packages, MOLECULE , PROPS , ABACUS , and ECP routines by. For the current version, see.
-
CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package by J. F. Stanton, J. Gauss, M. E. Harding, P. G. 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, L. A. Mück, D. P. ONeill, D. R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, S. Stopkowicz, A. Tajti, J. Vzquez, 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. Aa. Jensen, P. Jrgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wüllen. For the current version, see http://www.cfour.de.
-
Coupled-Cluster techniques for Computational Chemistry
-
-
Stanton, J.F.1
Gauss, J.2
Harding, M.E.3
Szalay, P.G.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
Mück, L.A.23
Oneill, D.P.24
Price, D.R.25
Prochnow, E.26
Puzzarini, C.27
Ruud, K.28
Schiffmann, F.29
Schwalbach, W.30
Stopkowicz, S.31
Tajti, A.32
Vzquez, J.33
Wang, F.34
Watts, J.D.35
Almlöf, J.36
Taylor, P.R.37
Taylor, P.R.38
Helgaker, T.39
Jensen, H.J.Aa.40
Jrgensen, P.41
Olsen, J.42
Mitin, A.V.43
Van Wüllen, C.44
more..
-
51
-
-
84855520843
-
-
See supplementary material at E-JCPSA6-136-054148 for additional tables and figures summarizing the higher-order correlation corrections and deviations from the CBS limit for each configuration of all five dimers.
-
See supplementary material at http://dx.doi.org/10.1063/1.3671950 E-JCPSA6-136-054148 for additional tables and figures summarizing the higher-order correlation corrections and deviations from the CBS limit for each configuration of all five dimers.
-
-
-
-
52
-
-
0000417163
-
-
10.1063/1.467940
-
W. Klopper, H. P. Luthi, T. Brupbacher, and A. Bauder, J. Chem. Phys. 101, 9747 (1994). 10.1063/1.467940
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 9747
-
-
Klopper, W.1
Luthi, H.P.2
Brupbacher, T.3
Bauder, A.4
|