-
1
-
-
79955766939
-
Aromatic Rings in Chemical and Biological Recognition: Energetics and Structures
-
Salonen, L. M.; Ellermann, M.; Diederich, F. Aromatic Rings in Chemical and Biological Recognition: Energetics and Structures Angew. Chem., Int. Ed. 2011, 50, 4808-4842
-
(2011)
Angew. Chem., Int. Ed.
, vol.50
, pp. 4808-4842
-
-
Salonen, L.M.1
Ellermann, M.2
Diederich, F.3
-
2
-
-
38149004464
-
Anion-pi interactions
-
Schottel, B. L.; Chifotides, H. T.; Dunbar, K. R. Anion-pi interactions Chem. Soc. Rev. 2008, 37, 68-83
-
(2008)
Chem. Soc. Rev.
, vol.37
, pp. 68-83
-
-
Schottel, B.L.1
Chifotides, H.T.2
Dunbar, K.R.3
-
3
-
-
4243468938
-
The Cation-pi Interaction
-
Ma, J. C.; Dougherty, D. A. The Cation-pi Interaction Chem. Rev. 1997, 97, 1303-1324
-
(1997)
Chem. Rev.
, vol.97
, pp. 1303-1324
-
-
Ma, J.C.1
Dougherty, D.A.2
-
4
-
-
0035528860
-
Aromatic Interactions
-
Hunter, C. A.; Lawson, K. R.; Perkins, J.; Urch, C. J. Aromatic Interactions J. Chem. Soc., Perkin Trans. 2 2001, 651-669
-
(2001)
J. Chem. Soc., Perkin Trans. 2
, pp. 651-669
-
-
Hunter, C.A.1
Lawson, K.R.2
Perkins, J.3
Urch, C.J.4
-
5
-
-
78650585984
-
Attractive Noncovalent Interactions in Asymmetric Catalysis: Links between Enzymes and Small Molecule Catalysts
-
Knowles, R. R.; Jacobsen, E. N. Attractive Noncovalent Interactions in Asymmetric Catalysis: Links between Enzymes and Small Molecule Catalysts Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 20678-20685
-
(2010)
Proc. Natl. Acad. Sci. U.S.A.
, vol.107
, pp. 20678-20685
-
-
Knowles, R.R.1
Jacobsen, E.N.2
-
6
-
-
45249108005
-
Structure-Based Drug Design: Exploring the Proper Filling of Apolar Pockets at Enzyme Active Sites
-
Zürcher, M.; Diederich, F. Structure-Based Drug Design: Exploring the Proper Filling of Apolar Pockets at Enzyme Active Sites J. Org. Chem. 2008, 73, 4345-4361
-
(2008)
J. Org. Chem.
, vol.73
, pp. 4345-4361
-
-
Zürcher, M.1
Diederich, F.2
-
7
-
-
70349782154
-
Binding Mechanisms in Supramolecular Complexes
-
Schneider, H.-J. Binding Mechanisms in Supramolecular Complexes Angew. Chem., Int. Ed. 2009, 48, 3924-3977
-
(2009)
Angew. Chem., Int. Ed.
, vol.48
, pp. 3924-3977
-
-
Schneider, H.-J.1
-
8
-
-
33749607747
-
High-Accuracy Quantum Mechanical Studies of π-π Interactions in Benzene Dimers
-
Sinnokrot, M. O.; Sherrill, C. D. High-Accuracy Quantum Mechanical Studies of π-π Interactions in Benzene Dimers J. Phys. Chem. A 2006, 110, 10656-10668
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 10656-10668
-
-
Sinnokrot, M.O.1
Sherrill, C.D.2
-
10
-
-
79959861566
-
Local Nature of Substituent Effects in Stacking Interactions
-
Wheeler, S. E. Local Nature of Substituent Effects in Stacking Interactions J. Am. Chem. Soc. 2011, 133, 10262-10274
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 10262-10274
-
-
Wheeler, S.E.1
-
11
-
-
77949389582
-
Probing Substituent Effects in Aryl-Aryl Interactions Using Stereoselective Diels-Alder Cycloadditions
-
Wheeler, S. E.; McNeil, A. J.; Müller, P.; Swager, T. M.; Houk, K. N. Probing Substituent Effects in Aryl-Aryl Interactions Using Stereoselective Diels-Alder Cycloadditions J. Am. Chem. Soc. 2010, 132, 3304-3311
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 3304-3311
-
-
Wheeler, S.E.1
McNeil, A.J.2
Müller, P.3
Swager, T.M.4
Houk, K.N.5
-
12
-
-
43449083189
-
Substituent effects in parallel-displaced π-π Interactions
-
Arnstein, S. A.; Sherrill, C. D. Substituent effects in parallel-displaced π-π interactions Phys. Chem. Chem. Phys. 2008, 10, 2646-2655
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 2646-2655
-
-
Arnstein, S.A.1
Sherrill, C.D.2
-
13
-
-
33646527167
-
The Effect of Multiple Substituents on Sandwich and T-Shaped π-π Interactions
-
Ringer, A. L.; Sinnokrot, M. O.; Lively, R. P.; Sherrill, C. D. The Effect of Multiple Substituents on Sandwich and T-Shaped π-π Interactions Chem.-Eur. J. 2006, 12, 3821-3828
-
(2006)
Chem. - Eur. J.
, vol.12
, pp. 3821-3828
-
-
Ringer, A.L.1
Sinnokrot, M.O.2
Lively, R.P.3
Sherrill, C.D.4
-
14
-
-
2942643939
-
Substituent Effects in π-π Interactions: Sandwich and T-Shaped Configurations
-
Sinnokrot, M. O.; Sherrill, C. D. Substituent Effects in π-π Interactions: Sandwich and T-Shaped Configurations J. Am. Chem. Soc. 2004, 126, 7690-7697
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 7690-7697
-
-
Sinnokrot, M.O.1
Sherrill, C.D.2
-
15
-
-
0242302473
-
Unexpected Substituent Effects in Face-to-Face π-Stacking Interactions
-
Sinnokrot, M. O.; Sherrill, C. D. Unexpected Substituent Effects in Face-to-Face π-Stacking Interactions J. Phys. Chem. A 2003, 107, 8377-8379
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 8377-8379
-
-
Sinnokrot, M.O.1
Sherrill, C.D.2
-
16
-
-
40849120399
-
Predicting face-to-face arene-arene binding energies
-
Beg, S.; Waggoner, K.; Ahmad, Y.; Watt, M.; Lewis, M. Predicting face-to-face arene-arene binding energies Chem. Phys. Lett. 2008, 455, 98-102
-
(2008)
Chem. Phys. Lett.
, vol.455
, pp. 98-102
-
-
Beg, S.1
Waggoner, K.2
Ahmad, Y.3
Watt, M.4
Lewis, M.5
-
17
-
-
79952771771
-
Face-to-Face Arene-Arene Bidning Energies: Dominated by Dispersion but Predicted by Electrostatic and Dispersion/Polarizability Substituent Constants
-
Watt, M.; Hardebeck, L. K. E.; Kirkpatrick, C. C.; Lewis, M. Face-to-Face Arene-Arene Bidning Energies: Dominated by Dispersion but Predicted by Electrostatic and Dispersion/Polarizability Substituent Constants J. Am. Chem. Soc. 2011, 133, 3854-3862
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 3854-3862
-
-
Watt, M.1
Hardebeck, L.K.E.2
Kirkpatrick, C.C.3
Lewis, M.4
-
18
-
-
82955229556
-
Substituent Effects in Non-Covalent Interactions with Aromatic Rings: Insights from Computational Chemistry
-
Raju, R. K.; Bloom, J. W. G.; An, Y.; Wheeler, S. E. Substituent Effects in Non-Covalent Interactions with Aromatic Rings: Insights from Computational Chemistry ChemPhysChem 2011, 21, 3116-3130
-
(2011)
ChemPhysChem
, vol.21
, pp. 3116-3130
-
-
Raju, R.K.1
Bloom, J.W.G.2
An, Y.3
Wheeler, S.E.4
-
19
-
-
50249106323
-
Substituent Effects in the Benzene Dimer are Due to Direct Interactions of the Substituents with the Unsubstituted Benzene
-
Wheeler, S. E.; Houk, K. N. Substituent Effects in the Benzene Dimer are Due to Direct Interactions of the Substituents with the Unsubstituted Benzene J. Am. Chem. Soc. 2008, 130, 10854-10855
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 10854-10855
-
-
Wheeler, S.E.1
Houk, K.N.2
-
20
-
-
77955885253
-
Are Anion/π Interactions Actually a Case of Simple Charge-Dipole Interactions?
-
Wheeler, S. E.; Houk, K. N. Are Anion/π Interactions Actually a Case of Simple Charge-Dipole Interactions? J. Phys. Chem. A 2010, 114, 8658-8664
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 8658-8664
-
-
Wheeler, S.E.1
Houk, K.N.2
-
21
-
-
66849138180
-
Anion-pi Interactions in Crystal Structures: Commonplace or Extraordinary?
-
Hay, B. P.; Custelcean, R. Anion-pi Interactions in Crystal Structures: Commonplace or Extraordinary? Cryst. Growth Des. 2009, 9, 2539-2545
-
(2009)
Cryst. Growth Des.
, vol.9
, pp. 2539-2545
-
-
Hay, B.P.1
Custelcean, R.2
-
22
-
-
33846066355
-
Structural Criteria for the Design of Anion Receptors: The Interaction of Halides with Electron-Deficient Arenes
-
Berryman, O. B.; Bryantsev, V. S.; Stay, D. P.; Johnson, D. W.; Hay, B. P. Structural Criteria for the Design of Anion Receptors: The Interaction of Halides with Electron-Deficient Arenes J. Am. Chem. Soc. 2007, 129, 48-58
-
(2007)
J. Am. Chem. Soc.
, vol.129
, pp. 48-58
-
-
Berryman, O.B.1
Bryantsev, V.S.2
Stay, D.P.3
Johnson, D.W.4
Hay, B.P.5
-
23
-
-
20944450464
-
Electrostatic Control of Aromatic Stacking Interactions
-
Cockroft, S. L.; Hunter, C. A.; Lawson, K. R.; Perkins, J.; Urch, C. J. Electrostatic Control of Aromatic Stacking Interactions J. Am. Chem. Soc. 2005, 127, 8594-8595
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 8594-8595
-
-
Cockroft, S.L.1
Hunter, C.A.2
Lawson, K.R.3
Perkins, J.4
Urch, C.J.5
-
24
-
-
33846674483
-
Chemical double-mutant cycles: Dissecting non-covalent interactions
-
Cockroft, S. L.; Hunter, C. A. Chemical double-mutant cycles: dissecting non-covalent interactions Chem. Soc. Rev. 2007, 36, 172-188
-
(2007)
Chem. Soc. Rev.
, vol.36
, pp. 172-188
-
-
Cockroft, S.L.1
Hunter, C.A.2
-
25
-
-
33947515497
-
Substituent Effects on Aromatic Stacking Interactions
-
Cockroft, S. L.; Perkins, J.; Zonta, C.; Adams, H.; Spey, S. E.; Low, C. M. R.; Vinter, J. G.; Lawson, K. R.; Urch, C. J.; Hunter, C. A. Substituent Effects on Aromatic Stacking Interactions Org. Biomol. Chem. 2007, 5, 1062-1080
-
(2007)
Org. Biomol. Chem.
, vol.5
, pp. 1062-1080
-
-
Cockroft, S.L.1
Perkins, J.2
Zonta, C.3
Adams, H.4
Spey, S.E.5
Low, C.M.R.6
Vinter, J.G.7
Lawson, K.R.8
Urch, C.J.9
Hunter, C.A.10
-
26
-
-
0000462370
-
Polar/π Interactions between Stacked Aryls in 1,8-Diarylnaphthalenes
-
Cozzi, F.; Cinquini, M.; Annunziata, R.; Dwyer, T.; Siegel, J. S. Polar/π Interactions between Stacked Aryls in 1,8-Diarylnaphthalenes J. Am. Chem. Soc. 1992, 114, 5729-5733
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 5729-5733
-
-
Cozzi, F.1
Cinquini, M.2
Annunziata, R.3
Dwyer, T.4
Siegel, J.S.5
-
27
-
-
0011475687
-
Dominance of Polar/π over Charge-Transfer Effects in Stacked Phenyl Interactions
-
Cozzi, F.; Cinquini, M.; Annunziata, R.; Siegel, J. S. Dominance of Polar/π over Charge-Transfer Effects in Stacked Phenyl Interactions J. Am. Chem. Soc. 1993, 115, 5330-5331
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 5330-5331
-
-
Cozzi, F.1
Cinquini, M.2
Annunziata, R.3
Siegel, J.S.4
-
28
-
-
33748212084
-
Polar Interactions between Stacked π Systems in Fluorinated 1,8-Diarylnaphthalenes: Importance of Quadrupole Moments in Molecular Recognition
-
Cozzi, F.; Ponzini, F.; Annunziata, R.; Cinquini, M.; Siegel, J. S. Polar Interactions between Stacked π Systems in Fluorinated 1,8- Diarylnaphthalenes: Importance of Quadrupole Moments in Molecular Recognition Angew. Chem., Int. Ed. 1995, 34, 1019-1020
-
(1995)
Angew. Chem., Int. Ed.
, vol.34
, pp. 1019-1020
-
-
Cozzi, F.1
Ponzini, F.2
Annunziata, R.3
Cinquini, M.4
Siegel, J.S.5
-
29
-
-
0042035613
-
Through-Space Interactions between Face-to-Face, Center-to-Edge Oriented Arenes: Importance of Polar-π Effects
-
Cozzi, F.; Annunziata, R.; Benaglia, M.; Cinquini, M.; Raimondi, L.; Baldridge, K. K.; Siegel, J. S. Through-Space Interactions between Face-to-Face, Center-to-Edge Oriented Arenes: Importance of Polar-π Effects Org. Biomol. Chem. 2003, 1, 157-162
-
(2003)
Org. Biomol. Chem.
, vol.1
, pp. 157-162
-
-
Cozzi, F.1
Annunziata, R.2
Benaglia, M.3
Cinquini, M.4
Raimondi, L.5
Baldridge, K.K.6
Siegel, J.S.7
-
30
-
-
43449107066
-
Through-Space Interactions between Parallel-Offset Arenes at the van der Waals Distance: 1,8-Diarylbiphenylene Syntheses, Structure and QM Computations
-
Cozzi, F.; Annunziata, R.; Benaglia, M.; Baldridge, K. K.; Aguirre, G.; Estrada, J.; Sritana-Anant, Y.; Siegel, J. S. Through-Space Interactions between Parallel-Offset Arenes at the van der Waals Distance: 1,8-Diarylbiphenylene Syntheses, Structure and QM Computations Phys. Chem. Chem. Phys. 2008, 10, 2686-2694
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 2686-2694
-
-
Cozzi, F.1
Annunziata, R.2
Benaglia, M.3
Baldridge, K.K.4
Aguirre, G.5
Estrada, J.6
Sritana-Anant, Y.7
Siegel, J.S.8
-
31
-
-
34047202392
-
Enthalpy (ΔH) and Entropy (ΔS) for pi-Stacking Interactions in Near-Sandwich Configurations: Relative Importance of Electrostatic, Dispersive, and Charge-Transfer Effects
-
Gung, B. W.; Xue, X.; Zou, Y. Enthalpy (ΔH) and Entropy (ΔS) for pi-Stacking Interactions in Near-Sandwich Configurations: Relative Importance of Electrostatic, Dispersive, and Charge-Transfer Effects J. Org. Chem. 2007, 72, 2469-2475
-
(2007)
J. Org. Chem.
, vol.72
, pp. 2469-2475
-
-
Gung, B.W.1
Xue, X.2
Zou, Y.3
-
32
-
-
76949086899
-
Relative Substituent Position on the Strength of π-π Stacking Interactions
-
Gung, B. W.; Emenike, B. U.; Alvereza, C. N.; Rakovan, J.; Kirschbaum, K.; Jain, N. Relative Substituent Position on the Strength of π-π Stacking Interactions Tetrahedron Lett. 2010, 51, 1648-1650
-
(2010)
Tetrahedron Lett.
, vol.51
, pp. 1648-1650
-
-
Gung, B.W.1
Emenike, B.U.2
Alvereza, C.N.3
Rakovan, J.4
Kirschbaum, K.5
Jain, N.6
-
33
-
-
77958058621
-
Molecular Balances for Quantifying Non-Covalent Interactions
-
Mati, I. K.; Cockroft, S. L. Molecular Balances for Quantifying Non-Covalent Interactions Chem. Soc. Rev. 2010, 39, 4195-4205
-
(2010)
Chem. Soc. Rev.
, vol.39
, pp. 4195-4205
-
-
Mati, I.K.1
Cockroft, S.L.2
-
34
-
-
68249141556
-
Origin of Substituent Effects in Edge-to-Face Aryl-Aryl Interactions
-
Wheeler, S. E.; Houk, K. N. Origin of Substituent Effects in Edge-to-Face Aryl-Aryl Interactions Mol. Phys. 2009, 107, 749-760
-
(2009)
Mol. Phys.
, vol.107
, pp. 749-760
-
-
Wheeler, S.E.1
Houk, K.N.2
-
35
-
-
67749097785
-
Substituent Effects in Cation/π Interactions and Electrostatic Potentials above the Center of Substituted Benzenes Are Due Primarily to through-Space Effects of the Substituents
-
Wheeler, S. E.; Houk, K. N. Substituent Effects in Cation/π Interactions and Electrostatic Potentials above the Center of Substituted Benzenes Are Due Primarily to through-Space Effects of the Substituents J. Am. Chem. Soc. 2009, 131, 3126-3127
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 3126-3127
-
-
Wheeler, S.E.1
Houk, K.N.2
-
36
-
-
73349109506
-
Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted Arenes
-
Wheeler, S. E.; Houk, K. N. Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted Arenes J. Chem. Theor. Comput. 2009, 5, 2301-2312
-
(2009)
J. Chem. Theor. Comput.
, vol.5
, pp. 2301-2312
-
-
Wheeler, S.E.1
Houk, K.N.2
-
37
-
-
61749087076
-
Effects of Heteroatoms on Aromatic π-π Interactions: Benzene-Pyridine and Pyridine Dimer
-
Hohenstein, E. G.; Sherrill, C. D. Effects of Heteroatoms On Aromatic π-π Interactions: Benzene-Pyridine and Pyridine Dimer J. Phys. Chem. A 2009, 113, 878-886
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 878-886
-
-
Hohenstein, E.G.1
Sherrill, C.D.2
-
38
-
-
67949101937
-
Substituent Effects in Sandwich Configurations of Multiply Substituted Benzene Dimers Are Not Solely Governed by Electrostatic Control
-
Ringer, A. L.; Sherrill, C. D. Substituent Effects in Sandwich Configurations of Multiply Substituted Benzene Dimers Are Not Solely Governed By Electrostatic Control J. Am. Chem. Soc. 2009, 131, 4574-4575
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 4574-4575
-
-
Ringer, A.L.1
Sherrill, C.D.2
-
39
-
-
64849105608
-
-
Lipkowitz, K. B. Cundari, T. R. Wiley-VCH: New York
-
Sherrill, C. D. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Cundari, T. R., Eds.; Wiley-VCH: New York, 2009; Vol. 26, pp 1-38.
-
(2009)
Reviews in Computational Chemistry
, vol.26
, pp. 1-38
-
-
Sherrill, C.D.1
-
40
-
-
80052095971
-
Origin of the Surprising Enhancement of Electrostatic Energies by Electron-Donating Substituents in Substituted Benzene Sandwich Dimers
-
Hohenstein, E. G.; Duan, J.; Sherrill, C. D. Origin of the Surprising Enhancement of Electrostatic Energies by Electron-Donating Substituents in Substituted Benzene Sandwich Dimers J. Am. Chem. Soc. 2011, 133, 13244-13247
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 13244-13247
-
-
Hohenstein, E.G.1
Duan, J.2
Sherrill, C.D.3
-
41
-
-
77955003137
-
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
-
Riley, K. W.; Pitoňák, M.; Jurečka, P.; Hobza, P. Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories Chem. Rev. 2010, 110, 5023-5063
-
(2010)
Chem. Rev.
, vol.110
, pp. 5023-5063
-
-
Riley, K.W.1
Pitoňák, M.2
Jurečka, P.3
Hobza, P.4
-
42
-
-
79952079266
-
Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals
-
Burns, L. A.; Vázquez-Mayagoitia, á.; Sumpter, B. G.; Sherrill, C. D. Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals J. Chem. Phys. 2011, 134 084107
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 084107
-
-
Burns, L.A.1
Vázquez-Mayagoitia, A.2
Sumpter, B.G.3
Sherrill, C.D.4
-
43
-
-
81855213189
-
Basis set convergence of the coupled-cluster correction, δ(MP2)(CCSD(T)): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases
-
Marshall, M. S.; Burns, L. A.; Sherrill, C. D. Basis set convergence of the coupled-cluster correction, δ(MP2)(CCSD(T)): best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases J. Chem. Phys. 2011, 135 194102
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 194102
-
-
Marshall, M.S.1
Burns, L.A.2
Sherrill, C.D.3
-
44
-
-
0037063502
-
Estimates of the Ab Initio Limit for π-π Interactions: The Benzene Dimer
-
Sinnokrot, M. O.; Valeev, E. F.; Sherrill, C. D. Estimates of the Ab Initio Limit for π-π Interactions: The Benzene Dimer J. Am. Chem. Soc. 2002, 124, 10887-10893
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 10887-10893
-
-
Sinnokrot, M.O.1
Valeev, E.F.2
Sherrill, C.D.3
-
45
-
-
33746614482
-
Gaussian-basis Sets for use in Correlated Molecular Calculations. 1. The Atoms Boron Through Neon and Hydrogen
-
Dunning, T. H., Jr. Gaussian-basis Sets for use in Correlated Molecular Calculations. 1. The Atoms Boron Through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007-1023
-
-
Dunning Jr., T.H.1
-
46
-
-
4043164887
-
Accurate Description of van der Waals Complexes by Density Functional Theory Including Empirical Corrections
-
Grimme, S. Accurate Description of van der Waals Complexes by Density Functional Theory Including Empirical Corrections J. Comput. Chem. 2004, 25, 1463-1473
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 1463-1473
-
-
Grimme, S.1
-
47
-
-
33750559983
-
Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction
-
Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1787-1799
-
-
Grimme, S.1
-
48
-
-
84875674943
-
Density functional theory with London dispersion corrections
-
Grimme, S. Density functional theory with London dispersion corrections WIREs Comput. Mol. Sci. 2011, 1, 211-228
-
(2011)
WIREs Comput. Mol. Sci.
, vol.1
, pp. 211-228
-
-
Grimme, S.1
-
49
-
-
40549127108
-
Density Functionals with Broad Applicability in Chemistry
-
Zhao, Y.; Truhlar, D. G. Density Functionals with Broad Applicability in Chemistry Acc. Chem. Res. 2008, 41, 157-167
-
(2008)
Acc. Chem. Res.
, vol.41
, pp. 157-167
-
-
Zhao, Y.1
Truhlar, D.G.2
-
50
-
-
43049141516
-
The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06 Functionals and Twelve Other Functionals
-
Zhao, Y.; Truhlar, D. G. The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06 Functionals and Twelve Other Functionals Theor. Chem. Acc. 2008, 120, 215-241
-
(2008)
Theor. Chem. Acc.
, vol.120
, pp. 215-241
-
-
Zhao, Y.1
Truhlar, D.G.2
-
51
-
-
33845328066
-
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
-
Zhao, Y.; Truhlar, D. G. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions J. Chem. Phys. 2006, 125 194101
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 194101
-
-
Zhao, Y.1
Truhlar, D.G.2
-
52
-
-
33646464890
-
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
-
Zhao, Y.; Schultz, N. E.; Truhlar, D. G. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions J. Chem. Theor. Comput. 2006, 2, 364-382
-
(2006)
J. Chem. Theor. Comput.
, vol.2
, pp. 364-382
-
-
Zhao, Y.1
Schultz, N.E.2
Truhlar, D.G.3
-
53
-
-
80051716993
-
Taking Aromaticity out of Aromatic Interactions
-
Bloom, J. W. G.; Wheeler, S. E. Taking Aromaticity out of Aromatic Interactions Angew. Chem., Int. Ed. 2011, 50, 7847-7849
-
(2011)
Angew. Chem., Int. Ed.
, vol.50
, pp. 7847-7849
-
-
Bloom, J.W.G.1
Wheeler, S.E.2
-
54
-
-
77249128918
-
Non-Covalent Interactions of a Benzo[a]pyrene Diol Epoxide with DNA Base Pairs: Insight into the Formation of Adducts of (+)-BaP DE-2 with DNA
-
Hargis, J. C.; Schaefer, H. F.; Houk, K. N.; Wheeler, S. E. Non-Covalent Interactions of a Benzo[a]pyrene Diol Epoxide with DNA Base Pairs: Insight into the Formation of Adducts of (+)-BaP DE-2 with DNA J. Phys. Chem. A 2010, 114, 2038-2044
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 2038-2044
-
-
Hargis, J.C.1
Schaefer, H.F.2
Houk, K.N.3
Wheeler, S.E.4
-
55
-
-
0001312393
-
SAPT
-
Jeziorski, B.; Moszyński, R.; Szalewicz, K. SAPT Chem. Rev. 1994, 94, 1887-1930
-
(1994)
Chem. Rev.
, vol.94
, pp. 1887-1930
-
-
Jeziorski, B.1
Moszyński, R.2
Szalewicz, K.3
-
56
-
-
67650617781
-
Desolvation and substituent effects in edge-to-face aromatic interactions
-
Cockroft, S. L.; Hunter, C. A. Desolvation and substituent effects in edge-to-face aromatic interactions Chem. Commun. 2009, 3961-3963
-
(2009)
Chem. Commun.
, pp. 3961-3963
-
-
Cockroft, S.L.1
Hunter, C.A.2
-
57
-
-
34249681399
-
Understanding of Assembly Phemona by Aromatic-Aromatic Interactions: Benzene Dimer and the Substituted Systems
-
Lee, E. C.; Kim, D.; Jurečka, P.; Tarakeshwar, P.; Hobza, P.; Kim, K. S. Understanding of Assembly Phemona by Aromatic-Aromatic Interactions: Benzene Dimer and the Substituted Systems J. Phys. Chem. A 2007, 111, 3446-3457
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 3446-3457
-
-
Lee, E.C.1
Kim, D.2
Jurečka, P.3
Tarakeshwar, P.4
Hobza, P.5
Kim, K.S.6
-
58
-
-
0036897848
-
Aromatic Interactions in Model Systems
-
Waters, M. L. Aromatic Interactions in Model Systems Curr. Opin. Chem. Biol. 2002, 6, 736-741
-
(2002)
Curr. Opin. Chem. Biol.
, vol.6
, pp. 736-741
-
-
Waters, M.L.1
-
59
-
-
44949146389
-
Do Special Noncovalent π-π Stacking Interactions Really Exist?
-
Grimme, S. Do Special Noncovalent π-π Stacking Interactions Really Exist? Angew. Chem., Int. Ed. 2008, 47, 3430-3434
-
(2008)
Angew. Chem., Int. Ed.
, vol.47
, pp. 3430-3434
-
-
Grimme, S.1
-
60
-
-
34548162137
-
Are antiaromatic rings stacked face-to-face aromatic?
-
Corminboeuf, C.; Schleyer, P. v. R.; Warner, P. Are antiaromatic rings stacked face-to-face aromatic? Org. Lett. 2007, 9, 3263-3266
-
(2007)
Org. Lett.
, vol.9
, pp. 3263-3266
-
-
Corminboeuf, C.1
Schleyer V. P, R.2
Warner, P.3
-
61
-
-
34249681399
-
Understanding of assembly phenomena by aromatic-aromatic interactions: Benzene dimer and the substituted systems
-
Lee, E. C.; Kim, D.; Jurecka, P.; Tarakeshwar, P.; Hobza, P.; Kim, K. S. Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems J. Phys. Chem. A 2007, 111, 3446-3457
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 3446-3457
-
-
Lee, E.C.1
Kim, D.2
Jurecka, P.3
Tarakeshwar, P.4
Hobza, P.5
Kim, K.S.6
-
62
-
-
65549171463
-
Pi-pi Interaction Energies in Monosubstituted-Benzene Dimers in Parallel- and antiparallel-Displaced Conformations
-
Seo, J.-I.; Kim, I.; Lee, Y. S. Pi-pi Interaction Energies in Monosubstituted-Benzene Dimers in Parallel- and antiparallel-Displaced Conformations Chem. Phys. Lett. 2009, 474, 101-106
-
(2009)
Chem. Phys. Lett.
, vol.474
, pp. 101-106
-
-
Seo, J.-I.1
Kim, I.2
Lee, Y.S.3
-
63
-
-
17744399329
-
The Strength of Parallel-Displaced Arene-Arene Interactions in Chloroform
-
Gung, B. W.; Xue, X.; Reich, H. J. The Strength of Parallel-Displaced Arene-Arene Interactions in Chloroform J. Org. Chem. 2005, 70, 3641-3644
-
(2005)
J. Org. Chem.
, vol.70
, pp. 3641-3644
-
-
Gung, B.W.1
Xue, X.2
Reich, H.J.3
-
64
-
-
28744456929
-
A Threshold for Charge Transfer in Aromatic Interactions? A Quantitative Study of π-Stacking Interactions
-
Gung, B. W.; Patel, M.; Xue, X. A Threshold for Charge Transfer in Aromatic Interactions? A Quantitative Study of π-Stacking Interactions J. Org. Chem. 2005, 70, 10532-10537
-
(2005)
J. Org. Chem.
, vol.70
, pp. 10532-10537
-
-
Gung, B.W.1
Patel, M.2
Xue, X.3
-
65
-
-
79952753401
-
Control of the Stability of a Protein-RNA Complex by the Position of Fluorine in a Base Analog
-
Benitex, Y.; Baranger, A. M. Control of the Stability of a Protein-RNA Complex by the Position of Fluorine in a Base Analog J. Am. Chem. Soc. 2011, 133, 3687-3689
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 3687-3689
-
-
Benitex, Y.1
Baranger, A.M.2
-
66
-
-
0037117634
-
Substituent Effects on Cation-pi Interactions: A Quantitative Study
-
Hunter, C. A.; Low, C. M. R.; Rotger, C.; Vinter, J. G.; Zonta, C. Substituent Effects on Cation-pi Interactions: A Quantitative Study Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 4873-4876
-
(2002)
Proc. Natl. Acad. Sci. U.S.A.
, vol.99
, pp. 4873-4876
-
-
Hunter, C.A.1
Low, C.M.R.2
Rotger, C.3
Vinter, J.G.4
Zonta, C.5
-
67
-
-
0038119851
-
Influence of substituents on cation-π interactions. 3.: Absolute binding energies of alkali metal cation-aniline complexes determined by threshold collision-induced dissociation and theoretical studies
-
Amunugama, R.; Rodgers, M. T. Influence of substituents on cation-π interactions. 3.: Absolute binding energies of alkali metal cation-aniline complexes determined by threshold collision-induced dissociation and theoretical studies Int. J. Mass. Spectrom. 2003, 227, 339-360
-
(2003)
Int. J. Mass. Spectrom.
, vol.227
, pp. 339-360
-
-
Amunugama, R.1
Rodgers, M.T.2
-
68
-
-
33847057299
-
Electrostatic Potential Minimum of the Aromatic Ring as a Measure of Substituent Constant
-
Suresh, C. H.; Gadre, S. R. Electrostatic Potential Minimum of the Aromatic Ring as a Measure of Substituent Constant J. Phys. Chem. A 2007, 111, 710-714
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 710-714
-
-
Suresh, C.H.1
Gadre, S.R.2
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