-
3
-
-
0022419375
-
Aromatic-Aromatic Interaction: A Mechanism of Protein Structure Stabilization
-
Burley, S. K.; Petsko, G. A. Aromatic-Aromatic Interaction: A Mechanism of Protein Structure Stabilization Science 1985, 229, 23-28
-
(1985)
Science
, vol.229
, pp. 23-28
-
-
Burley, S.K.1
Petsko, G.A.2
-
5
-
-
0032546782
-
π-Stacking Interaction: Alive and Well in Proteins
-
McGaughey, G. B.; Gagne, M.; Rappe, A. K. π-Stacking Interaction: Alive and Well in Proteins J. Biol. Chem. 1998, 273, 15458-15463
-
(1998)
J. Biol. Chem.
, vol.273
, pp. 15458-15463
-
-
McGaughey, G.B.1
Gagne, M.2
Rappe, A.K.3
-
7
-
-
33645326510
-
Nature of Base Stacking: Reference Quantum-Chemical Stacking Energies in Ten Unique B-DNA Base-Pair Steps
-
Šponer, J.; Jurecka, P.; Marchan, I.; Luque, F. J.; Orozco, M.; Hobza, P. Nature of Base Stacking: Reference Quantum-Chemical Stacking Energies in Ten Unique B-DNA Base-Pair Steps Chem.-Eur. J. 2006, 12, 2854-2865
-
(2006)
Chem. - Eur. J.
, vol.12
, pp. 2854-2865
-
-
Šponer, J.1
Jurecka, P.2
Marchan, I.3
Luque, F.J.4
Orozco, M.5
Hobza, P.6
-
8
-
-
0036718795
-
ATPases as Drug Targets: Learning from their Structure
-
Chene, P. ATPases as Drug Targets: Learning from their Structure Nat. Rev. Drug Discovery 2002, 1, 665-673
-
(2002)
Nat. Rev. Drug Discovery
, vol.1
, pp. 665-673
-
-
Chene, P.1
-
9
-
-
0842289654
-
Molecular Determinants for ATP-binding in Proteins: A Data Mining and Quantum Chemical Analysis
-
Mao, L.; Wang, Y.; Liu, Y.; Hu, X. Molecular Determinants for ATP-binding in Proteins: A Data Mining and Quantum Chemical Analysis J. Mol. Biol. 2004, 336, 787-807
-
(2004)
J. Mol. Biol.
, vol.336
, pp. 787-807
-
-
Mao, L.1
Wang, Y.2
Liu, Y.3
Hu, X.4
-
10
-
-
0037967030
-
Noncovalent Functionalization of Carbon Nanotubes for Highly Specific Electronic Biosensors
-
Chen, R. J.; Bangaruntip, S.; Drouvalakis, K. A.; Kim, N. W. S.; Shim, M.; Li, Y.; Lim, W.; Utz, P. J.; Dai, H. Noncovalent Functionalization of Carbon Nanotubes for Highly Specific Electronic Biosensors Proc. Natl. Acad. Sci. U.S.A. 2003, 100, 4984-4989
-
(2003)
Proc. Natl. Acad. Sci. U.S.A.
, vol.100
, pp. 4984-4989
-
-
Chen, R.J.1
Bangaruntip, S.2
Drouvalakis, K.A.3
Kim, N.W.S.4
Shim, M.5
Li, Y.6
Lim, W.7
Utz, P.J.8
Dai, H.9
-
12
-
-
84861017386
-
Methyl Effects on Protein-Ligand Binding
-
Leung, C. S.; Leung, S. S. F.; Tirado-Rives, J.; Jorgensen, W. L. Methyl Effects on Protein-Ligand Binding J. Med. Chem. 2012, 55, 4489-4500
-
(2012)
J. Med. Chem.
, vol.55
, pp. 4489-4500
-
-
Leung, C.S.1
Leung, S.S.F.2
Tirado-Rives, J.3
Jorgensen, W.L.4
-
13
-
-
84876224757
-
Aromatic Interactions
-
Waters, M. L. Aromatic Interactions Acc. Chem. Res. 2013, 46, 873-873
-
(2013)
Acc. Chem. Res.
, vol.46
, pp. 873-873
-
-
Waters, M.L.1
-
14
-
-
34247491471
-
Role of Aromatic Amino Acids in Protein-Nucleic Acid Recognition
-
Baker, C. M.; Grant, G. H. Role of Aromatic Amino Acids in Protein-Nucleic Acid Recognition Biopolymers 2007, 85, 456-470
-
(2007)
Biopolymers
, vol.85
, pp. 456-470
-
-
Baker, C.M.1
Grant, G.H.2
-
15
-
-
34948812445
-
Non-Covalent Interactions in Biomacromolecules
-
Černý, J.; Hobza, P. Non-Covalent Interactions in Biomacromolecules Phys. Chem. Chem. Phys. 2007, 9, 5281-5388
-
(2007)
Phys. Chem. Chem. Phys.
, vol.9
, pp. 5281-5388
-
-
Černý, J.1
Hobza, P.2
-
16
-
-
43449137856
-
Nature and Magnitude of Aromatic Stacking of Nucleic Acid Bases
-
Šponer, J.; Riley, K.; Hobza, P. Nature and Magnitude of Aromatic Stacking of Nucleic Acid Bases Phys. Chem. Chem. Phys. 2008, 10, 2595-2610
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 2595-2610
-
-
Šponer, J.1
Riley, K.2
Hobza, P.3
-
17
-
-
43449101538
-
Post-SCF Complete Basis Set Study on the Recognition Patterns of Uracil and Cytosine by Aromatic and π -Aromatic Stacking Interactions with Amino Acid Residues
-
Cysewski, P. A Post-SCF Complete Basis Set Study on the Recognition Patterns of Uracil and Cytosine by Aromatic and π -Aromatic Stacking Interactions with Amino Acid Residues Phys. Chem. Chem. Phys. 2008, 10, 2636-2645
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 2636-2645
-
-
Cysewski, P.A.1
-
18
-
-
84961978276
-
The Excited States of π -Stacked 9-Methyladenine Oligomers: A TD-DFT Study in Aqueous Solution
-
Improta, R. The Excited States of π -Stacked 9-Methyladenine Oligomers: A TD-DFT Study in Aqueous Solution Phys. Chem. Chem. Phys. 2008, 10, 2656-2664
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 2656-2664
-
-
Improta, R.1
-
19
-
-
43449107949
-
The Post-SCF Quantum Chemistry Characteristics of the Guanine-Guanine Stacking in B-DNA
-
Cysewski, P.; Czyźnikowska, Ź.; Zaleśny, R.; Czeleń, P. The Post-SCF Quantum Chemistry Characteristics of the Guanine-Guanine Stacking in B-DNA Phys. Chem. Chem. Phys. 2008, 10, 2665-2672
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 2665-2672
-
-
Cysewski, P.1
Czyźnikowska, Ź.2
Zaleśny, R.3
Czeleń, P.4
-
20
-
-
43449136754
-
Thermodynamics of Stacking Interactions in Proteins
-
Marsili, S.; Chelli, R.; Schettino, V.; Procacci, P. Thermodynamics of Stacking Interactions in Proteins Phys. Chem. Chem. Phys. 2008, 10, 2673-2685
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 2673-2685
-
-
Marsili, S.1
Chelli, R.2
Schettino, V.3
Procacci, P.4
-
21
-
-
43449131192
-
A QM/MM Study of Fluoroaromatic Interactions at the Binding Site of Carbonic Anhydrase II, Using a DFT Method Corrected for Dispersive Interactions
-
Morgado, C. A.; Hillier, I. H.; Burton, N. A.; McDouall, J. J. W. A QM/MM Study of Fluoroaromatic Interactions at the Binding Site of Carbonic Anhydrase II, Using a DFT Method Corrected for Dispersive Interactions Phys. Chem. Chem. Phys. 2008, 10, 2706-2714
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 2706-2714
-
-
Morgado, C.A.1
Hillier, I.H.2
Burton, N.A.3
McDouall, J.J.W.4
-
22
-
-
43449091558
-
Describing Weak Interactions of Biomolecules with Dispersion-Corrected Density Functional Theory
-
Lin, I.-C.; Rothlisberger, U. Describing Weak Interactions of Biomolecules with Dispersion-Corrected Density Functional Theory Phys. Chem. Chem. Phys. 2008, 10, 2730-2734
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 2730-2734
-
-
Lin, I.-C.1
Rothlisberger, U.2
-
23
-
-
43449103082
-
Benchmark Database on Isolated Small Peptides Containing an Aromatic Side Chain: Comparison between Wave Function and Density Functional Theory Methods and Empirical Force Field
-
Valdes, H.; Pluháčková, K.; Michal Pitonák, J. Ř.; Hobza, P. Benchmark Database on Isolated Small Peptides Containing an Aromatic Side Chain: Comparison between Wave Function and Density Functional Theory Methods and Empirical Force Field Phys. Chem. Chem. Phys. 2008, 10, 2747-2757
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 2747-2757
-
-
Valdes, H.1
Pluháčková, K.2
Michal Pitonák, J.Ř.3
Hobza, P.4
-
24
-
-
43449125884
-
The Interaction of Carbohydrates and Amino Acids with Aromatic Systems Studied by Density Functional and Semi-Empirical Molecular Orbital Calculations with Dispersion Corrections
-
Sharma, R.; McNamara, J. P.; Raju, R. K.; Vincent, M. A.; Hillier, I. H.; Morgado, C. A. The Interaction of Carbohydrates and Amino Acids with Aromatic Systems Studied by Density Functional and Semi-Empirical Molecular Orbital Calculations with Dispersion Corrections Phys. Chem. Chem. Phys. 2008, 10, 2767-2774
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 2767-2774
-
-
Sharma, R.1
McNamara, J.P.2
Raju, R.K.3
Vincent, M.A.4
Hillier, I.H.5
Morgado, C.A.6
-
25
-
-
80051629482
-
Noncovalent Interactions in Biochemistry
-
Riley, K. E.; Hobza, P. Noncovalent Interactions in Biochemistry WIREs Comput. Mol. Sci. 2011, 1, 3-15
-
(2011)
WIREs Comput. Mol. Sci.
, vol.1
, pp. 3-15
-
-
Riley, K.E.1
Hobza, P.2
-
26
-
-
79952090060
-
Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-Ligand Complexes
-
Faver, J. C.; Benson, M. L.; He, X.; Roberts, B. P.; Wang, B.; Marshall, M. S.; Kennedy, M. R.; Sherrill, C. D.; Merz, K. M. Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-Ligand Complexes J. Chem. Theory Comput. 2011, 7, 790-797
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 790-797
-
-
Faver, J.C.1
Benson, M.L.2
He, X.3
Roberts, B.P.4
Wang, B.5
Marshall, M.S.6
Kennedy, M.R.7
Sherrill, C.D.8
Merz, K.M.9
-
27
-
-
84876217928
-
On the Importance and Origin of Aromatic Interactions in Chemistry and Biodisciplines
-
Riley, K. E.; Hobza, P. On the Importance and Origin of Aromatic Interactions in Chemistry and Biodisciplines Acc. Chem. Res. 2013, 46, 927-936
-
(2013)
Acc. Chem. Res.
, vol.46
, pp. 927-936
-
-
Riley, K.E.1
Hobza, P.2
-
28
-
-
57049169166
-
Probing Phenylalanine/Adenine π -Stacking Interactions in Protein Complexes with Explicitly Correlated and CCSD(T) Computations
-
Copeland, K. L.; Anderson, J. A.; Farley, A. R.; Cox, J. R.; Tschumper, G. S. Probing Phenylalanine/Adenine π -Stacking Interactions in Protein Complexes with Explicitly Correlated and CCSD(T) Computations J. Phys. Chem. B 2008, 112, 14291-14295
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 14291-14295
-
-
Copeland, K.L.1
Anderson, J.A.2
Farley, A.R.3
Cox, J.R.4
Tschumper, G.S.5
-
29
-
-
58149096676
-
Evidence for a Tyrosine-Adenine Stacking Interaction and for a Short-Lived Open Intermediate Subsequent to Initial Binding of Escherichia coli RNA Polymerase to Promoter DNA
-
Schroeder, L. A.; Gries, T. J.; Saecker, R. M.; Record, M. T., Jr.; Harris, M. E.; deHaseth, P. L. Evidence for a Tyrosine-Adenine Stacking Interaction and for a Short-Lived Open Intermediate Subsequent to Initial Binding of Escherichia coli RNA Polymerase to Promoter DNA J. Mol. Biol. 2009, 385, 339-349
-
(2009)
J. Mol. Biol.
, vol.385
, pp. 339-349
-
-
Schroeder, L.A.1
Gries, T.J.2
Saecker, R.M.3
Record Jr., M.T.4
Harris, M.E.5
Dehaseth, P.L.6
-
30
-
-
31444450716
-
Histidine-Aromatic Interactions in Proteins and Protein-Ligand Complexes: Quantum Chemical Study of X-ray and Model Structures
-
Cauët, E.; Rooman, M.; Wintjens, R.; Liévin, J.; Biot, C. Histidine-Aromatic Interactions in Proteins and Protein-Ligand Complexes: Quantum Chemical Study of X-ray and Model Structures J. Chem. Theory Comput. 2005, 1, 472-483
-
(2005)
J. Chem. Theory Comput.
, vol.1
, pp. 472-483
-
-
Cauët, E.1
Rooman, M.2
Wintjens, R.3
Liévin, J.4
Biot, C.5
-
31
-
-
33750309040
-
Characterization of Nucleobase-Amino Acid Stacking Interactions Utilized by a DNA Repair Enzyme
-
Rutledge, L. R.; Campbell-Verduyn, L. S.; Hunter, K. C.; Wetmore, S. D. Characterization of Nucleobase-Amino Acid Stacking Interactions Utilized by a DNA Repair Enzyme J. Phys. Chem. B 2006, 110, 19652-19663
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 19652-19663
-
-
Rutledge, L.R.1
Campbell-Verduyn, L.S.2
Hunter, K.C.3
Wetmore, S.D.4
-
32
-
-
34547588625
-
Characterization of the Stacking Interactions between DNA or RNA Nucleobases and the Aromatic Amino Acids
-
Rutledge, L. R.; Campbell-Verduyn, L. S.; Wetmore, S. D. Characterization of the Stacking Interactions between DNA or RNA Nucleobases and the Aromatic Amino Acids Chem. Phys. Lett. 2007, 444, 167-175
-
(2007)
Chem. Phys. Lett.
, vol.444
, pp. 167-175
-
-
Rutledge, L.R.1
Campbell-Verduyn, L.S.2
Wetmore, S.D.3
-
33
-
-
70449517264
-
Interaction between Uracil Nucleobase and Phenylalanine Amino Acid: The Role of Sodium Cation in Stacking
-
Ebrahimi, A.; Habibi-Khorassani, M.; Gholipour, A. R.; Masoodi, H. R. Interaction between Uracil Nucleobase and Phenylalanine Amino Acid: the Role of Sodium Cation in Stacking Theor. Chem. Acc. 2009, 124, 115-122
-
(2009)
Theor. Chem. Acc.
, vol.124
, pp. 115-122
-
-
Ebrahimi, A.1
Habibi-Khorassani, M.2
Gholipour, A.R.3
Masoodi, H.R.4
-
34
-
-
66749109882
-
Evidence for Stabilization of DNA/RNA-Protein Complexes Arising from Nucleobase-Amino Acid Stacking and T-Shaped Interactions
-
Rutledge, L. R.; Durst, H. F.; Wetmore, S. D. Evidence for Stabilization of DNA/RNA-Protein Complexes Arising from Nucleobase-Amino Acid Stacking and T-Shaped Interactions J. Chem. Theory Comput. 2009, 5, 1400-1410
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 1400-1410
-
-
Rutledge, L.R.1
Durst, H.F.2
Wetmore, S.D.3
-
35
-
-
78049370802
-
Effects of the Biological Backbone on Stacking Interactions at DNA-Protein Interfaces: The Interplay between the Backbone·· · π and π ··· π Components
-
Churchill, C. D. M.; Rutledge, L. R.; Wetmore, S. D. Effects of the Biological Backbone on Stacking Interactions at DNA-Protein Interfaces: The Interplay between the Backbone··· π and π ··· π Components Phys. Chem. Chem. Phys. 2010, 12, 14515-14526
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 14515-14526
-
-
Churchill, C.D.M.1
Rutledge, L.R.2
Wetmore, S.D.3
-
36
-
-
80855150858
-
Effects of Extending the Computational Model on DNA-Protein T-shaped Interactions: The Case of Adenine-Histidine Dimers
-
Rutledge, L. R.; Navarro-Whyte, L.; Peterson, T. L.; Wetmore, S. D. Effects of Extending the Computational Model on DNA-Protein T-shaped Interactions: The Case of Adenine-Histidine Dimers J. Phys. Chem. A 2011, 115, 12646-12658
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 12646-12658
-
-
Rutledge, L.R.1
Navarro-Whyte, L.2
Peterson, T.L.3
Wetmore, S.D.4
-
38
-
-
0033954256
-
The Protein Data Bank
-
accessed October 1, 2013
-
Berman, H. M.; Westbrook, J.; Feng, Z.; Gilliland, G.; Bhat, T. N.; Weissig, H.; Shindyalov, I. N.; Bourne, P. E. The Protein Data Bank. Nucleic Acids Res. 2000, 28, 235-242; see http://www.rcsb.org (accessed October 1, 2013).
-
(2000)
Nucleic Acids Res.
, vol.28
, pp. 235-242
-
-
Berman, H.M.1
Westbrook, J.2
Feng, Z.3
Gilliland, G.4
Bhat, T.N.5
Weissig, H.6
Shindyalov, I.N.7
Bourne, P.E.8
-
39
-
-
0037436339
-
Relibase: Design and Development of a Database for Comprehensive Analysis of Protein-Ligand Interactions
-
accessed October 1, 2013
-
Hendlich, M.; Bergner, A.; Günther, J.; Klebe, G. Relibase: Design and Development of a Database for Comprehensive Analysis of Protein-Ligand Interactions. J. Mol. Biol. 2003, 326, 607-620; see http://relibase.ccdc.cam.ac. uk (accessed October 1, 2013).
-
(2003)
J. Mol. Biol.
, vol.326
, pp. 607-620
-
-
Hendlich, M.1
Bergner, A.2
Günther, J.3
Klebe, G.4
-
41
-
-
0036470051
-
Protein Explorer: Easy Yet Powerful Macromolecular Visualization
-
accessed October 1, 2013
-
Martz, E. Protein Explorer: Easy Yet Powerful Macromolecular Visualization. Trends Biochem. Sci. 2002, 27, 107-109; see http://www.umass.edu/ microbio/chime/pe-beta/pe/protexpl/frntdoo2.htm (accessed October 1, 2013).
-
(2002)
Trends Biochem. Sci.
, vol.27
, pp. 107-109
-
-
Martz, E.1
-
42
-
-
33745949151
-
The Small Planarization Barriers for the Amino Group in the Nucleic Acid Bases
-
Wang, S.; Schaefer, H. F. The Small Planarization Barriers for the Amino Group in the Nucleic Acid Bases J. Chem. Phys. 2006, 124, 044303
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 044303
-
-
Wang, S.1
Schaefer, H.F.2
-
43
-
-
58149170427
-
The Amino Group in Adenine: MP2 and CCSD(T) Complete Basis Set Limit Calculations of the Planarization Barrier and DFT/B3LYP Study of the Anharmonic Frequencies of Adenine
-
Zierkiewicz, W.; Komorowski, L.; Michalska, D.; Cerny, J.; Hobza, P. The Amino Group in Adenine: MP2 and CCSD(T) Complete Basis Set Limit Calculations of the Planarization Barrier and DFT/B3LYP Study of the Anharmonic Frequencies of Adenine J. Phys. Chem. B 2008, 112, 16734-40
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 16734-16740
-
-
Zierkiewicz, W.1
Komorowski, L.2
Michalska, D.3
Cerny, J.4
Hobza, P.5
-
44
-
-
0037571112
-
Basis, Form, Scope, Parameterization and Performance of MMFF94
-
Halgren, T. A. Basis, Form, Scope, Parameterization and Performance of MMFF94 J. Comput. Chem. 1996, 17, 490-519
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 490-519
-
-
Halgren, T.A.1
-
45
-
-
0001414996
-
Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package
-
Kong, J.; White, C. A.; Krylov, A. I.; Sherrill, D.; Adamson, R. D.; Furlani, T. R.; Lee, M. S.; Lee, A. M.; Gwaltney, S. R.; Adams, T. R. Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package J. Comput. Chem. 2000, 21, 1532-1548
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 1532-1548
-
-
Kong, J.1
White, C.A.2
Krylov, A.I.3
Sherrill, D.4
Adamson, R.D.5
Furlani, T.R.6
Lee, M.S.7
Lee, A.M.8
Gwaltney, S.R.9
Adams, T.R.10
-
46
-
-
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-Class Functionals and 12 Other Functionals
-
Zhao, Y.; Truhlar, D. 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-Class Functionals and 12 Other Functionals Theor. Chem. Acc. 2008, 120, 215-241
-
(2008)
Theor. Chem. Acc.
, vol.120
, pp. 215-241
-
-
Zhao, Y.1
Truhlar, D.2
-
47
-
-
77955382297
-
The Assessment of Density Functionals for DNA-Protein Stacked and T-Shaped Complexes
-
Rutledge, L. R.; Wetmore, S. D. The Assessment of Density Functionals for DNA-Protein Stacked and T-Shaped Complexes Can. J. Chem. 2010, 88, 815-830
-
(2010)
Can. J. Chem.
, vol.88
, pp. 815-830
-
-
Rutledge, L.R.1
Wetmore, S.D.2
-
48
-
-
75749083809
-
-
Gaussian Inc. Wallingford CT, see (accessed October 1, 2013).
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A. Gaussian 09, Revision A.1; Gaussian Inc.: Wallingford CT, 2009; see http://www.gaussian.com (accessed October 1, 2013).
-
(2009)
Gaussian 09, Revision A.1
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
-
49
-
-
7544226593
-
Non-Empirical Molecular Orbital Calculations on the Protonation of Carbon Monoxide
-
Jansen, H. B.; Ros, P. Non-Empirical Molecular Orbital Calculations on the Protonation of Carbon Monoxide Chem. Phys. Lett. 1969, 3, 140-143
-
(1969)
Chem. Phys. Lett.
, vol.3
, pp. 140-143
-
-
Jansen, H.B.1
Ros, P.2
-
50
-
-
84890021933
-
The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors
-
Boys, S. F.; Bernardi, F. The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors Mol. Phys. 1970, 19, 553-566
-
(1970)
Mol. Phys.
, vol.19
, pp. 553-566
-
-
Boys, S.F.1
Bernardi, F.2
-
51
-
-
84946293303
-
Accurate Calculation of the Attractive Interaction of Two Ground State Helium Atoms
-
Liu, B.; Mclean, A. D. Accurate Calculation of the Attractive Interaction of Two Ground State Helium Atoms J. Chem. Phys. 1973, 59, 4557-4558
-
(1973)
J. Chem. Phys.
, vol.59
, pp. 4557-4558
-
-
Liu, B.1
Mclean, A.D.2
-
52
-
-
0000600475
-
R12-Dependent Terms in the Wave Function as Closed Sums of Partial Wave Amplitudes for Large l
-
Kutzelnigg, W. R12-Dependent Terms in the Wave Function as Closed Sums of Partial Wave Amplitudes for Large l Theor. Chim. Acta. 1985, 68, 445-469
-
(1985)
Theor. Chim. Acta.
, vol.68
, pp. 445-469
-
-
Kutzelnigg, W.1
-
53
-
-
0002809651
-
Møller-Plesset Calculations Taking Care of the Correlation CUSP
-
Klopper, W.; Kutzelnigg, W. Møller-Plesset Calculations Taking Care of the Correlation CUSP Chem. Phys. Lett. 1987, 134, 17-22
-
(1987)
Chem. Phys. Lett.
, vol.134
, pp. 17-22
-
-
Klopper, W.1
Kutzelnigg, W.2
-
54
-
-
0042451072
-
Wave Functions with Terms Linear in the Interelectronic Coordinates to Take Care of the Correlation Cusp. I. General Theory
-
Kutzelnigg, W.; Klopper, W. Wave Functions with Terms Linear in the Interelectronic Coordinates to Take Care of the Correlation Cusp. I. General Theory J. Chem. Phys. 1991, 94, 1985-2001
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 1985-2001
-
-
Kutzelnigg, W.1
Klopper, W.2
-
55
-
-
33746216303
-
R12 Methods in Explicitly Correlated Molecular Electronic Structure Theory
-
Klopper, W.; Manby, F. R.; Ten-No, S.; Valeev, E. F. R12 Methods in Explicitly Correlated Molecular Electronic Structure Theory Int. Rev. Phys. Chem. 2006, 25, 427-468
-
(2006)
Int. Rev. Phys. Chem.
, vol.25
, pp. 427-468
-
-
Klopper, W.1
Manby, F.R.2
Ten-No, S.3
Valeev, E.F.4
-
56
-
-
37149036190
-
A Simple and Efficient CCSD(T)-F12 Approximation
-
Adler, T. B.; Knizia, G.; Werner, H. A Simple and Efficient CCSD(T)-F12 Approximation J. Chem. Phys. 2007, 127, 221106
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 221106
-
-
Adler, T.B.1
Knizia, G.2
Werner, H.3
-
57
-
-
40149107023
-
Systematically Convergent Basis Sets for Explicitly Correlated Wavefunctions: The Atoms H, He, B-Ne, and Al-Ar
-
Peterson, K. A.; Adler, T. B.; Werner, H. Systematically Convergent Basis Sets for Explicitly Correlated Wavefunctions: The Atoms H, He, B-Ne, and Al-Ar J. Chem. Phys. 2008, 128, 084102
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 084102
-
-
Peterson, K.A.1
Adler, T.B.2
Werner, H.3
-
58
-
-
64849105608
-
-
Lipkowitz, K. B. Cundari, T. R. Wiley-VCH, Inc. Hoboken, NJ
-
Sherrill, C. D. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Cundari, T. R., Eds.; Wiley-VCH, Inc.: Hoboken, NJ, 2009; Vol. 26; pp 1-38.
-
(2009)
Reviews in Computational Chemistry
, vol.26
, pp. 1-38
-
-
Sherrill, C.D.1
-
59
-
-
66449120571
-
-
Lipkowitz, K. B. Cundari, T. R. Wiley-VCH, Inc. Hoboken, NJ
-
Tschumper, G. S. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Cundari, T. R., Eds.; Wiley-VCH, Inc.: Hoboken, NJ, 2009; Vol. 26, pp 39-90.
-
(2009)
Reviews in Computational Chemistry
, vol.26
, pp. 39-90
-
-
Tschumper, G.S.1
-
60
-
-
84859917592
-
Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies
-
Hobza, P. Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies Acc. Chem. Res. 2012, 45, 663-672
-
(2012)
Acc. Chem. Res.
, vol.45
, pp. 663-672
-
-
Hobza, P.1
-
61
-
-
0029167904
-
H-Bonded and Stacked DNA Base Pairs: Cytosine Dimer. An Ab Initio Second-Order Møller-Plesset Study
-
Hobza, P.; Sponer, J.; Polasek, M. H-Bonded and Stacked DNA Base Pairs: Cytosine Dimer. An Ab Initio Second-Order Møller-Plesset Study J. Am. Chem. Soc. 1995, 117, 792-798
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 792-798
-
-
Hobza, P.1
Sponer, J.2
Polasek, M.3
-
62
-
-
2342448686
-
Ab Initio Studies of π···π Interactions: The Effects of Quadruple Excitations
-
Hopkins, B. W.; Tschumper, G. S. Ab Initio Studies of π···π Interactions: The Effects of Quadruple Excitations J. Phys. Chem. A 2004, 108, 2941-2948
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 2941-2948
-
-
Hopkins, B.W.1
Tschumper, G.S.2
-
63
-
-
43449096624
-
Probing the Effects of Heterogeneity on Delocalized π ··· π Interaction Energies
-
Bates, D. M.; Anderson, J. A.; Oloyede, P.; Tschumper, G. S. Probing the Effects of Heterogeneity on Delocalized π ··· π Interaction Energies Phys. Chem. Chem. Phys. 2008, 10, 2775-2779
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 2775-2779
-
-
Bates, D.M.1
Anderson, J.A.2
Oloyede, P.3
Tschumper, G.S.4
-
64
-
-
84855525557
-
Basis Set Dependence of Higher-Order Correlation Effects in π -Type Interactions
-
Carrell, E. J.; Thorne, C. M.; Tschumper, G. S. Basis Set Dependence of Higher-Order Correlation Effects in π -Type Interactions J. Chem. Phys. 2012, 136, 014103
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 014103
-
-
Carrell, E.J.1
Thorne, C.M.2
Tschumper, G.S.3
-
65
-
-
33746614482
-
Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen
-
Dunning, T. H. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning, T.H.1
-
66
-
-
4143095330
-
Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions
-
Kendall, R. A.; Dunning, T. H.; Harrison, R. J. Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions J. Chem. Phys. 1992, 96, 6796-6806
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796-6806
-
-
Kendall, R.A.1
Dunning, T.H.2
Harrison, R.J.3
-
67
-
-
33747615553
-
-
accessed October 1, 2013
-
Werner, H.-J.; Knowles, P. J.; Manby, F. R.; Schütz, M.; Celani, P.; Knizia, G.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G. MOLPRO, version 2010.1, A Package of Ab Initio Programs, 2010; see http://www.molpro.net (accessed October 1, 2013).
-
(2010)
MOLPRO, Version 2010.1, A Package of Ab Initio Programs
-
-
Werner, H.-J.1
Knowles, P.J.2
Manby, F.R.3
Schütz, M.4
Celani, P.5
Knizia, G.6
Korona, T.7
Lindh, R.8
Mitrushenkov, A.9
Rauhut, G.10
-
68
-
-
84860713476
-
Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices
-
Copeland, K. L.; Tschumper, G. S. Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices J. Chem. Theory Comput. 2012, 8, 1646-1656
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 1646-1656
-
-
Copeland, K.L.1
Tschumper, G.S.2
-
69
-
-
0942268403
-
The Effect of Grid Quality and Weight Derivatives in Density Functional Calculations of Harmonic Vibrational Frequencies
-
Malagoli, M.; Baker, J. The Effect of Grid Quality and Weight Derivatives in Density Functional Calculations of Harmonic Vibrational Frequencies J. Chem. Phys. 2003, 119, 12763-12768
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 12763-12768
-
-
Malagoli, M.1
Baker, J.2
|