-
3
-
-
0000965687
-
Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: Nonempirical Ab Initio Calculations
-
Hobza, P.; Sponer, J. Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: Nonempirical Ab Initio Calculations Chem. Rev. 1999, 99, 3247-3276
-
(1999)
Chem. Rev.
, vol.99
, pp. 3247-3276
-
-
Hobza, P.1
Sponer, J.2
-
4
-
-
0003516749
-
-
Oxford University Press: Oxford, U.K.
-
Atkins, P. W. Physical Chemistry. Oxford University Press: Oxford, U.K., 1998.
-
(1998)
Physical Chemistry
-
-
Atkins, P.W.1
-
6
-
-
0042378707
-
Cooperative hydrogen-bonding in adenine-thymine and guanine-cytosine base pairs. Density functional theory and møller-plesset molecular orbital study
-
Asensio, A.; Kobko, N.; Dannenberg, J. J. Cooperative hydrogen-bonding in adenine-thymine and guanine-cytosine base pairs. Density functional theory and møller-plesset molecular orbital study J. Phys. Chem. A 2003, 107, 6441-6443
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 6441-6443
-
-
Asensio, A.1
Kobko, N.2
Dannenberg, J.J.3
-
7
-
-
11444265455
-
Direct assessment of interresidue forces in Watson-Crick base pairs using theoretical compliance constants
-
Grunenberg, J. Direct assessment of interresidue forces in Watson-Crick base pairs using theoretical compliance constants J. Am. Chem. Soc. 2004, 126, 16310-16311
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 16310-16311
-
-
Grunenberg, J.1
-
8
-
-
34247631609
-
Estimation on the individual hydrogen-bond strength in molecules with multiple hydrogen bonds
-
Dong, H.; Hua, W.; Li, S. Estimation on the individual hydrogen-bond strength in molecules with multiple hydrogen bonds J. Phys. Chem. A 2007, 111, 2941-2945
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 2941-2945
-
-
Dong, H.1
Hua, W.2
Li, S.3
-
9
-
-
53149147438
-
Structural aspects of the intermolecular hydrogen bond strength: H-bonded complexes of aniline, phenol and pyridine derivatives
-
Szatylowicz, H. Structural aspects of the intermolecular hydrogen bond strength: H-bonded complexes of aniline, phenol and pyridine derivatives J. Phys. Org. Chem. 2008, 21, 897-914
-
(2008)
J. Phys. Org. Chem.
, vol.21
, pp. 897-914
-
-
Szatylowicz, H.1
-
10
-
-
33645671083
-
Supramolecular switches based on the Guanine-Cytosine (GC) watson-crick pair: Effect of neutral and ionic substituents
-
Fonseca Guerra, C.; van der Wijst, T.; Bickelhaupt, F. M. Supramolecular switches based on the Guanine-Cytosine (GC) watson-crick pair: Effect of neutral and ionic substituents Chem.-Eur. J. 2006, 12, 3032-3042
-
(2006)
Chem.-Eur. J.
, vol.12
, pp. 3032-3042
-
-
Fonseca Guerra, C.1
Van Der Wijst, T.2
Bickelhaupt, F.M.3
-
11
-
-
33748948585
-
Nanoswitches based on DNA base pairs: Why adenine-thymine is less suitable than guanine-cytosine
-
Fonseca Guerra, C.; van der Wijst, T.; Bickelhaupt, F. M. Nanoswitches based on DNA base pairs: Why adenine-thymine is less suitable than guanine-cytosine ChemPhysChem 2006, 7, 1971-1979
-
(2006)
ChemPhysChem
, vol.7
, pp. 1971-1979
-
-
Fonseca Guerra, C.1
Van Der Wijst, T.2
Bickelhaupt, F.M.3
-
13
-
-
0032549195
-
Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities
-
Espinosa, E.; Molins, E.; Lecomte, C. Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities Chem. Phys. Lett. 1998, 285, 170-173
-
(1998)
Chem. Phys. Lett.
, vol.285
, pp. 170-173
-
-
Espinosa, E.1
Molins, E.2
Lecomte, C.3
-
14
-
-
31144472191
-
Extended weak bonding interactions in DNA: π-stacking (base-base), base-backbone, and backbone-backbone interactions
-
Matta, C. F.; Castillo, N.; Boyd, R. J. Extended weak bonding interactions in DNA: π-stacking (base-base), base-backbone, and backbone-backbone interactions J. Phys. Chem. B 2006, 110, 563-578
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 563-578
-
-
Matta, C.F.1
Castillo, N.2
Boyd, R.J.3
-
15
-
-
70350739141
-
Estimation of individual binding energies in some dimers involving multiple hydrogen bonds using topological properties of electron charge density
-
Ebrahimi, A.; Habibi Khorassani, S. M.; Delarami, H. Estimation of individual binding energies in some dimers involving multiple hydrogen bonds using topological properties of electron charge density Chem. Phys. 2009, 365, 18-23
-
(2009)
Chem. Phys.
, vol.365
, pp. 18-23
-
-
Ebrahimi, A.1
Habibi Khorassani, S.M.2
Delarami, H.3
-
17
-
-
36549094737
-
Natural bond orbital analysis of molecular interactions: Theoretical studies of binary complexes of HF, H2O, NH3, N 2, O2, F2, CO and CO2 with HF, H2O, and NH3
-
Reed, A. E.; Weinhold, F.; Curtiss, L. A.; Pochatko, D. J. Natural bond orbital analysis of molecular interactions: Theoretical studies of binary complexes of HF, H2O, NH3, N 2, O2, F2, CO and CO2 with HF, H2O, and NH3 J. Chem. Phys. 1985, 84, 5687-5705
-
(1985)
J. Chem. Phys.
, vol.84
, pp. 5687-5705
-
-
Reed, A.E.1
Weinhold, F.2
Curtiss, L.A.3
Pochatko, D.J.4
-
18
-
-
10544219752
-
Investigation of the differences in stability of the OC.HF and CO.HF complexes
-
Curtiss, L. A.; Pochatko, D. J.; Reed, A. E.; Weinhold, F. Investigation of the differences in stability of the OC..HF and CO..HF complexes J. Chem. Phys. 1985, 82, 2679-2687
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 2679-2687
-
-
Curtiss, L.A.1
Pochatko, D.J.2
Reed, A.E.3
Weinhold, F.4
-
19
-
-
0033523692
-
Charge transfer and environment effects responsible for characteristics of DNA base pairing
-
Fonseca Guerra, C.; Bickelhaupt, F. M. Charge transfer and environment effects responsible for characteristics of DNA base pairing Angew. Chem., Int. Ed. 1999, 38, 2942-2945
-
(1999)
Angew. Chem., Int. Ed.
, vol.38
, pp. 2942-2945
-
-
Fonseca Guerra, C.1
Bickelhaupt, F.M.2
-
20
-
-
0032804830
-
The Nature of the Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance
-
Fonseca Guerra, C.; Bickelhaupt, F. M.; Snijders, J. G.; Baerends, E. J. The Nature of the Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance Chem.-Eur. J. 1999, 5, 3581-3594
-
(1999)
Chem.-Eur. J.
, vol.5
, pp. 3581-3594
-
-
Fonseca Guerra, C.1
Bickelhaupt, F.M.2
Snijders, J.G.3
Baerends, E.J.4
-
21
-
-
0003662666
-
-
SCM, Vrije Universiteit: Amsterdam, The Netherlands.
-
Baerends, E. J.; Autschbach, J.; Berces, A.; Bickelhaupt, F. M.; Bo, C.; Boerrigter, P. M.; Cavallo, L.; Chong, D. P.; Deng, L.; Dickson, R. M.; Ellis, D. E.; van Faassen, M.; Fan, L.; Fischer, T. H.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Gotz, A. W.; Groeneveld, J. A.; Gritsenko, O. V.; Gruning, M.; Harris, F. E.; van den Hoek, P.; Jacob, C. R.; Jacobsen, H.; Jensen, L.; van Kessel, G.; Kootstra, F.; Krykunov, M. V.; van Lenthe, E.; McCormack, D. A.; Michalak, A.; Neugebauer, J.; Nicu, V. P.; Osinga, V. P.; Patchkovskii, S.; Philipsen. P. H. T.; Post, D.; Pye, C. C.; Ravenek, W.; Rodriguez, J. I.; Ros, P.; Schipper, P. R. T.; Schreckenbach, G.; Snijders, J. G.; Sola, M.; Swart, M.; Swerhone, D.; te Velde, G.; Vernooijs, P.; Versluis, L.; Visscher, L.; Visser, O.; Wang, F.; Wesolowski, T. A.; van Wezenbeek, E. M.; Wiesenekker, G.; Wolff, S. K.; Woo, T. K.; Yakovlev, A. L.; Ziegler, T. Amsterdam Density Functional Software, ADF 2008.01; SCM, Vrije Universiteit: Amsterdam, The Netherlands, 2008; http://www.scm.com.
-
(2008)
Amsterdam Density Functional Software, ADF 2008.01
-
-
Baerends, E.J.1
Autschbach, J.2
Berces, A.3
Bickelhaupt, F.M.4
Bo, C.5
Boerrigter, P.M.6
Cavallo, L.7
Chong, D.P.8
Deng, L.9
Dickson, R.M.10
Ellis, D.E.11
Van Faassen, M.12
Fan, L.13
Fischer, T.H.14
Fonseca Guerra, C.15
Van Gisbergen, S.J.A.16
Gotz, A.W.17
Groeneveld, J.A.18
Gritsenko, O.V.19
Gruning, M.20
Harris, F.E.21
Van Den Hoek, P.22
Jacob, C.R.23
Jacobsen, H.24
Jensen, L.25
Van Kessel, G.26
Kootstra, F.27
Krykunov, M.V.28
Van Lenthe, E.29
McCormack, D.A.30
Michalak, A.31
Neugebauer, J.32
Nicu, V.P.33
Osinga, V.P.34
Patchkovskii, S.35
Philipsen, P.H.T.36
Post, D.37
Pye, C.C.38
Ravenek, W.39
Rodriguez, J.I.40
Ros, P.41
Schipper, P.R.T.42
Schreckenbach, G.43
Snijders, J.G.44
Sola, M.45
Swart, M.46
Swerhone, D.47
Te Velde, G.48
Vernooijs, P.49
Versluis, L.50
Visscher, L.51
Visser, O.52
Wang, F.53
Wesolowski, T.A.54
Van Wezenbeek, E.M.55
Wiesenekker, G.56
Wolff, S.K.57
Woo, T.K.58
Yakovlev, A.L.59
Ziegler, T.60
more..
-
22
-
-
0037035204
-
Red- versus blue-shifting hydrogen bonds: Are there fundamental distinctions
-
Scheiner, S.; Kar, T. Red- versus blue-shifting hydrogen bonds: Are there fundamental distinctions J. Phys. Chem. A 2002, 106, 1784-1789
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 1784-1789
-
-
Scheiner, S.1
Kar, T.2
-
23
-
-
33646967688
-
An analysis of the hydrogen bond in BASE-HF complexes using the theory of atoms in molecules
-
Carroll, M. T.; Bader, R. F. W. An analysis of the hydrogen bond in BASE-HF complexes using the theory of atoms in molecules Mol. Phys. 1988, 65, 695-722
-
(1988)
Mol. Phys.
, vol.65
, pp. 695-722
-
-
Carroll, M.T.1
Bader, R.F.W.2
-
24
-
-
10644250257
-
Inhomogeneous electron gas
-
Hohenberg, P.; Kohn, W. Inhomogeneous electron gas Phys. Rev. 1964, 136, B864-B871
-
(1964)
Phys. Rev.
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
25
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
Kohn, W.; Sham, L. J. Self-consistent equations including exchange and correlation effects Phys. Rev. 1965, 140, A1133-A1138
-
(1965)
Phys. Rev.
, vol.140
-
-
Kohn, W.1
Sham, L.J.2
-
26
-
-
6944251055
-
Note on an approximation treatment for many-electron systems
-
Møller, C.; Plesset, M. S. Note on an approximation treatment for many-electron systems Phys. Rev. 1934, 46, 618-622
-
(1934)
Phys. Rev.
, vol.46
, pp. 618-622
-
-
Møller, C.1
Plesset, M.S.2
-
27
-
-
25044455217
-
MP2 energy evaluation by direct methods
-
Head-Gordon, M.; Pople, J. A.; Frisch, M. J. MP2 energy evaluation by direct methods Chem. Phys. Lett. 1988, 153, 503-506
-
(1988)
Chem. Phys. Lett.
, vol.153
, pp. 503-506
-
-
Head-Gordon, M.1
Pople, J.A.2
Frisch, M.J.3
-
28
-
-
0002319063
-
Avoiding the integral storage bottleneck in LCAO calculations of electron correlation
-
Saebo, S.; Almlof, J. Avoiding the integral storage bottleneck in LCAO calculations of electron correlation Chem. Phys. Lett. 1989, 154, 83-89
-
(1989)
Chem. Phys. Lett.
, vol.154
, pp. 83-89
-
-
Saebo, S.1
Almlof, J.2
-
29
-
-
0004214970
-
Semi-direct algorithms for the MP2 energy and gradient
-
Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Semi-direct algorithms for the MP2 energy and gradient Chem. Phys. Lett. 1990, 166, 281-289
-
(1990)
Chem. Phys. Lett.
, vol.166
, pp. 281-289
-
-
Frisch, M.J.1
Head-Gordon, M.2
Pople, J.A.3
-
30
-
-
0001006433
-
A direct MP2 gradient method
-
Frisch, M. J.; Head-Gordon, M.; Pople, J. A. A direct MP2 gradient method Chem. Phys. Lett. 1990, 166, 275-280
-
(1990)
Chem. Phys. Lett.
, vol.166
, pp. 275-280
-
-
Frisch, M.J.1
Head-Gordon, M.2
Pople, J.A.3
-
31
-
-
0000949944
-
Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamer
-
Head-Gordon, M.; Head-Gordon, T. Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamer Chem. Phys. Lett. 1994, 220, 122-128
-
(1994)
Chem. Phys. Lett.
, vol.220
, pp. 122-128
-
-
Head-Gordon, M.1
Head-Gordon, T.2
-
32
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asymptotic behavior
-
Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098-3100
-
(1988)
Phys. Rev. A: At., Mol., Opt. Phys.
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
33
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 785-789
-
(1988)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
34
-
-
5944261746
-
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
-
Perdew, J. P. Density-functional approximation for the correlation energy of the inhomogeneous electron gas Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 33, 8822-8824
-
(1986)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.33
, pp. 8822-8824
-
-
Perdew, J.P.1
-
35
-
-
26844534384
-
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
-
Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions J. Chem. Phys. 1980, 72, 650-654
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650-654
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
36
-
-
0003568278
-
-
In;, Ed.; Plenum: New York,; Vol. 3
-
Dunning, T. H., Jr.; Hay, P. J. In Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; Plenum: New York, 1976; Vol. 3
-
(1976)
Modern Theoretical Chemistry
-
-
Dunning, Jr.T.H.1
Hay, P.J.2
Schaefer III, H.F.3
-
37
-
-
70349306238
-
Quantum chemical considerations on degeneracy of the genetic code: Anticodon-codon wobble base pairing
-
Sadlej-Sosnowska, N. Quantum chemical considerations on degeneracy of the genetic code: Anticodon-codon wobble base pairing J. Mol. Struct. THEOCHEM 2009, 913, 270-276
-
(2009)
J. Mol. Struct. THEOCHEM
, vol.913
, pp. 270-276
-
-
Sadlej-Sosnowska, N.1
-
38
-
-
77249127120
-
Benchmark Databases for Nonbonded Interactions and Their Use to Test Density Functional Theory
-
Zhao, Y.; Truhlar, D. G. Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory J. Chem. Theory Comput. 2005, 1, 415-432
-
(2005)
J. Chem. Theory Comput.
, vol.1
, pp. 415-432
-
-
Zhao, Y.1
Truhlar, D.G.2
-
39
-
-
33646464890
-
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalnet 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 noncovalnet interactions J. Chem. Theory Comput. 2006, 2, 364-382
-
(2006)
J. Chem. Theory Comput.
, vol.2
, pp. 364-382
-
-
Zhao, Y.1
Schultz, N.E.2
Truhlar, D.G.3
-
40
-
-
33748805997
-
Assessment of Density Functional for π Systems: Energy differences between cumulenes and poly-ynes; Proton affinities, bond length alternation, and torsional potentials of conjugated polyenes; And proton affinities of conjugated shiff bases
-
Zhao, Y.; Truhlar, D. G. Assessment of Density Functional for π Systems: Energy differences between cumulenes and poly-ynes; proton affinities, bond length alternation, and torsional potentials of conjugated polyenes; and proton affinities of conjugated shiff bases J. Phys. Chem. A 2006, 110, 10478-10486
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 10478-10486
-
-
Zhao, Y.1
Truhlar, D.G.2
-
41
-
-
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
-
42
-
-
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, 1007-1023
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007-1023
-
-
Dunning, T.H.1
-
43
-
-
0038626673
-
-
revision C.02; Gaussian, Inc.: Wallingford, CT.
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
-
(2004)
Gaussian 03
-
-
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, Jr.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
Adamo, C.36
Jaramillo, J.37
Gomperts, R.38
Stratmann, R.E.39
Yazyev, O.40
Austin, A.J.41
Cammi, R.42
Pomelli, C.43
Ochterski, J.W.44
Ayala, P.Y.45
Morokuma, K.46
Voth, G.A.47
Salvador, P.48
Dannenberg, J.J.49
Zakrzewski, V.G.50
Dapprich, S.51
Daniels, A.D.52
Strain, M.C.53
Farkas, O.54
Malick, D.K.55
Rabuck, A.D.56
Raghavachari, K.57
Foresman, J.B.58
Ortiz, J.V.59
Cui, Q.60
Baboul, A.G.61
Clifford, S.62
Cioslowski, J.63
Stefanov, B.B.64
Liu, G.65
Liashenko, A.66
Piskorz, P.67
Komaromi, I.68
Martin, R.L.69
Fox, D.J.70
Keith, T.71
Al-Laham, M.A.72
Peng, C.Y.73
Nanayakkara, A.74
Challacombe, M.75
Gill, P.M.W.76
Johnson, B.77
Chen, W.78
Wong, M.W.79
Gonzalez, C.80
Pople, J.A.81
more..
-
44
-
-
84890021933
-
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
-
Boys, S. B.; Bernardi, F. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors Theor. Chim. Acta 1970, 19, 553-566
-
(1970)
Theor. Chim. Acta
, vol.19
, pp. 553-566
-
-
Boys, S.B.1
Bernardi, F.2
-
45
-
-
33748581074
-
-
Theoretical Chemistry Institute: University of Wisconsin, Madison, WI.
-
Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Weinhold, F. NBO 5.G, Theoretical Chemistry Institute: University of Wisconsin, Madison, WI, 2004; http://www.chem.wisc.edu/ ∼nbo5.
-
(2004)
NBO 5.G
-
-
Glendening, E.D.1
Badenhoop, J.K.2
Reed, A.E.3
Carpenter, J.E.4
Bohmann, J.A.5
Morales, C.M.6
Weinhold, F.7
-
46
-
-
58149491376
-
Quantum chemical benchmark energy and geometry database for molecular clusters and complex molecular systems (www.begdb.com): A user manual and examples
-
Rezac, J.; Jurecka, P.; Riley, K. E.; Cerny, J.; Valdes, H.; Pluchackova, K.; Berka, K.; Rezac, T.; Pitonak, M.; Vondrasek, J.; Hobza, P. Quantum chemical benchmark energy and geometry database for molecular clusters and complex molecular systems (www.begdb.com): a user manual and examples Collect. Czech. Chem. Commun. 2008, 10, 1261-1270
-
(2008)
Collect. Czech. Chem. Commun.
, vol.10
, pp. 1261-1270
-
-
Rezac, J.1
Jurecka, P.2
Riley, K.E.3
Cerny, J.4
Valdes, H.5
Pluchackova, K.6
Berka, K.7
Rezac, T.8
Pitonak, M.9
Vondrasek, J.10
Hobza, P.11
-
47
-
-
33744470857
-
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complex, DNA base pairs, and amino acid pairs
-
Jurecka, P.; Sponer, J.; Cerny, J.; Hobza, P. Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complex, DNA base pairs, and amino acid pairs Phys. Chem. Chem. Phys. 2006, 8, 1985-1993
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 1985-1993
-
-
Jurecka, P.1
Sponer, J.2
Cerny, J.3
Hobza, P.4
-
48
-
-
2442619449
-
Bader's and reactivity descriptors' analysis of DNA base pairs
-
Parthasarathi, R.; Amutha, R.; Subramanian, V.; Nair, B. U.; Ramasami, T. Bader's and reactivity descriptors' analysis of DNA base pairs J. Phys. Chem. A 2004, 108, 3817-3828
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 3817-3828
-
-
Parthasarathi, R.1
Amutha, R.2
Subramanian, V.3
Nair, B.U.4
Ramasami, T.5
-
49
-
-
0037016451
-
The hydrogen bond in the solid state
-
Steiner, T. The hydrogen bond in the solid state Angew. Chem., Int. Ed. 2002, 41, 48-76
-
(2002)
Angew. Chem., Int. Ed.
, vol.41
, pp. 48-76
-
-
Steiner, T.1
-
50
-
-
0002329211
-
A bond-length-bond-order relationship for intermolecular interactions based on the topological properties of molecular charge distributions
-
Boyd, R. J.; Choi, S. C. A bond-length-bond-order relationship for intermolecular interactions based on the topological properties of molecular charge distributions Chem. Phys. Lett. 1985, 120, 80-85
-
(1985)
Chem. Phys. Lett.
, vol.120
, pp. 80-85
-
-
Boyd, R.J.1
Choi, S.C.2
-
51
-
-
0037448473
-
Coming to grips N-H•••N bonds. 2. Homocorrelations between parameters deriving from the electron density at the bond critical point
-
Knop, O.; Rankin, K. N.; Boyd, R. J. Coming to grips N- H•••N bonds. 2. Homocorrelations between parameters deriving from the electron density at the bond critical point J. Phys. Chem. A. 2003, 107, 272-284
-
(2003)
J. Phys. Chem. A.
, vol.107
, pp. 272-284
-
-
Knop, O.1
Rankin, K.N.2
Boyd, R.J.3
-
52
-
-
6244295671
-
Lengthening of the covalent X-H bond in heteronuclear hydrogen bonds quantified from organic and organometallic neutron crystal structures
-
Steiner, T. Lengthening of the covalent X-H bond in heteronuclear hydrogen bonds quantified from organic and organometallic neutron crystal structures J. Phys. Chem. A 1998, 102, 7041-7052
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 7041-7052
-
-
Steiner, T.1
-
53
-
-
61849159407
-
Predicting Hydrogen-Bond strengths from Acid-Base molecular properties. The pKa slide rule: Toward the solution of a Long-Lasting problem
-
Gilli, P.; Pretto, L.; Bertolasi, V.; Gilli, G. Predicting Hydrogen-Bond strengths from Acid-Base molecular properties. the pKa slide rule: Toward the solution of a Long-Lasting problem Acc. Chem. Res. 2009, 42, 33-44
-
(2009)
Acc. Chem. Res.
, vol.42
, pp. 33-44
-
-
Gilli, P.1
Pretto, L.2
Bertolasi, V.3
Gilli, G.4
-
54
-
-
34250350459
-
Characterizing Chemical Bond Strengths Using Generalized Compliance Constants
-
Brandhorst, K.; Grunenberg, J. Characterizing Chemical Bond Strengths Using Generalized Compliance Constants ChemPhysChem 2007, 8, 1151-1156
-
(2007)
ChemPhysChem
, vol.8
, pp. 1151-1156
-
-
Brandhorst, K.1
Grunenberg, J.2
-
55
-
-
33748338789
-
The interpretation of compalians constants and their suitability for characterizing hydrogen bonds and other weak interactions
-
Barker, J.; Pulay, P. The interpretation of compalians constants and their suitability for characterizing hydrogen bonds and other weak interactions J. Am. Chem. Soc. 2006, 128, 11324-11325
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 11324-11325
-
-
Barker, J.1
Pulay, P.2
-
56
-
-
0037173855
-
Rationalizing the strength of hydrogen-bonded complexes. Ab initio HF and DFT studies
-
Lukin, O.; Leszczynski, J. Rationalizing the strength of hydrogen-bonded complexes. Ab initio HF and DFT studies J. Phys. Chem. A 2002, 106, 6775-6782
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 6775-6782
-
-
Lukin, O.1
Leszczynski, J.2
-
57
-
-
4244184231
-
The potential energy surface of guanine is not flat: An ab initio study with large basis sets and higher order electron correlation contributions
-
Leszczynski, J. The potential energy surface of guanine is not flat: An ab initio study with large basis sets and higher order electron correlation contributions J. Phys. Chem. A 1998, 102, 2357-2362
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 2357-2362
-
-
Leszczynski, J.1
-
59
-
-
0000998381
-
The crystal structure of an intermolecular complex containing a guanine and a cytosine derivative
-
Sobell, H. M.; Tomita, K.-I.; Rich, A. The crystal structure of an intermolecular complex containing a guanine and a cytosine derivative Proc. Natl. Acad. Sci. U.S.A. 1963, 49, 885-892
-
(1963)
Proc. Natl. Acad. Sci. U.S.A.
, vol.49
, pp. 885-892
-
-
Sobell, H.M.1
Tomita, K.-I.2
Rich, A.3
-
60
-
-
0348110653
-
True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of Guanine•••Cytosine, Adenine•• •Thymine, and their 9- and 1-methyl derivatives: Complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment
-
Jurecka, P.; Hobza, P. True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of Guanine•••Cytosine, Adenine•••Thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment J. Am. Chem. Soc. 2003, 125, 15608-15613
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 15608-15613
-
-
Jurecka, P.1
Hobza, P.2
|