-
2
-
-
0031555483
-
Use of a 3D structure data base for understanding sequence-dependent conformational aspects of DNA
-
Suzuki,M., Amano,N., Kakinuma,J. and Tateno,M. (1997) Use of a 3D structure data base for understanding sequence-dependent conformational aspects of DNA. J. Mol. Biol., 274, 421-435.
-
(1997)
J. Mol. Biol.
, vol.274
, pp. 421-435
-
-
Suzuki, M.1
Amano, N.2
Kakinuma, J.3
Tateno, M.4
-
3
-
-
0033591465
-
Expanded sequence dependence of thermodynamic parameters improves prediction of RNA secondary structure
-
Mathews,D.H., Sabina,J., Zuker,M. and Turner,D.H. (1999) Expanded sequence dependence of thermodynamic parameters improves prediction of RNA secondary structure. J. Mol. Biol., 288, 911-940.
-
(1999)
J. Mol. Biol.
, vol.288
, pp. 911-940
-
-
Mathews, D.H.1
Sabina, J.2
Zuker, M.3
Turner, D.H.4
-
4
-
-
0034194135
-
Thermodynamic parameters for DNA sequences with dangling ends
-
Bommarito,S., Peyret,N. and SantaLucia,J. (2000) Thermodynamic parameters for DNA sequences with dangling ends. Nucleic Acids Res., 28, 1929-1934.
-
(2000)
Nucleic Acids Res.
, vol.28
, pp. 1929-1934
-
-
Bommarito, S.1
Peyret, N.2
SantaLucia, J.3
-
5
-
-
0032804830
-
The nature of the hydrogen bond in DNA base pairs: The role of charge transfer and resonance assistance
-
Guerra,C.F., Bickelhaupt,F.M., Snijders,J.G. and Baerends,E.J. (1999) The nature of the hydrogen bond in DNA base pairs: The role of charge transfer and resonance assistance. Chem. Eur. J., 5, 3581-3594.
-
(1999)
Chem. Eur. J.
, vol.5
, pp. 3581-3594
-
-
Guerra, C.F.1
Bickelhaupt, F.M.2
Snijders, J.G.3
Baerends, E.J.4
-
6
-
-
0002216609
-
Computed structure of small benzene clusters
-
van de Waal,B.W. (1986) Computed structure of small benzene clusters. Chem. Phys. Lett., 123, 69-72.
-
(1986)
Chem. Phys. Lett.
, vol.123
, pp. 69-72
-
-
van de Waal, B.W.1
-
7
-
-
3643140670
-
The electrostatic interactions in van der Waals complexes involving aromatic molecules
-
Price,S.L. and Stone,A.J. (1987) The electrostatic interactions in van der Waals complexes involving aromatic molecules. J. Chem. Phys., 86, 2859-2868.
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 2859-2868
-
-
Price, S.L.1
Stone, A.J.2
-
8
-
-
84988075103
-
Benzene, aromatic rings, van der Waals molecules, and crystals of aromatic molecules in molecular mechanics (MM3)
-
Allinger,N.L. and Lii,J.H. (1987) Benzene, aromatic rings, van der Waals molecules, and crystals of aromatic molecules in molecular mechanics (MM3). J. Comput. Chem., 8, 1146-1153.
-
(1987)
J. Comput. Chem.
, vol.8
, pp. 1146-1153
-
-
Allinger, N.L.1
Lii, J.H.2
-
9
-
-
0001140922
-
Ab initio calculations on the structure of the benzene dimer
-
Carsky,P., Selzle,H.L. and Schlag,E.W. (1988) Ab initio calculations on the structure of the benzene dimer. Chem. Phys., 125, 165-170.
-
(1988)
Chem. Phys.
, vol.125
, pp. 165-170
-
-
Carsky, P.1
Selzle, H.L.2
Schlag, E.W.3
-
10
-
-
0000299809
-
Aromatic-aromatic interactions: Free energy profiles for the benzene dimer in water, chloroform, and liquid benzene
-
Jorgensen,W.L. and Severance,D.L. (1990) Aromatic-aromatic interactions: free energy profiles for the benzene dimer in water, chloroform, and liquid benzene. J. Am. Chem. Soc., 112, 4768-4774.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 4768-4774
-
-
Jorgensen, W.L.1
Severance, D.L.2
-
11
-
-
11644288863
-
Stacked or T-shaped benzene dimer in aqueous solution? A molecular dynamic study
-
Linse,P. (1992) Stacked or T-shaped benzene dimer in aqueous solution? A molecular dynamic study J. Am. Chem. Soc., 114, 4366-4373.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 4366-4373
-
-
Linse, P.1
-
12
-
-
36449008562
-
The structure and dynamics of solid benzene. II. Molecular-dynamics studies
-
Craven,C.J., Hatton,P.D. and Pawley,G.S. (1993) The structure and dynamics of solid benzene. II. Molecular-dynamics studies. J. Chem. Phys., 98, 8244-8255.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 8244-8255
-
-
Craven, C.J.1
Hatton, P.D.2
Pawley, G.S.3
-
13
-
-
0043089712
-
A molecular-dynamics simulation of small benzene clusters
-
Del Mistro,G. and Stace,A.J. (1993) A molecular-dynamics simulation of small benzene clusters. J. Chem. Phys., 98, 3905-3913.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 3905-3913
-
-
Del Mistro, G.1
Stace, A.J.2
-
14
-
-
0005549325
-
New structure for the most stable isomer of the benzene dimer: A quantum chemical study
-
Hobza,P., Selzle,H.L. and Schlag,E.W. (1993) New structure for the most stable isomer of the benzene dimer: A quantum chemical study. J. Phys. Chem., 97, 3937-3938.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 3937-3938
-
-
Hobza, P.1
Selzle, H.L.2
Schlag, E.W.3
-
15
-
-
0001236905
-
Properties of fluorobenzene-argon and p-difluorobenzene-argon complexes: Ab initio study
-
Hobza,P., Selzle,H.L. and Schlag,E.W. (1993) Properties of fluorobenzene-argon and p-difluorobenzene-argon complexes: Ab initio study. J. Chem. Phys., 99, 2809-2811.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 2809-2811
-
-
Hobza, P.1
Selzle, H.L.2
Schlag, E.W.3
-
16
-
-
0000628471
-
Potential energy surface of the benzene dimer: Ab initio theoretical study
-
Hobza,P., Selzle,H.L. and Schlag,E.W. (1994) Potential energy surface of the benzene dimer: Ab initio theoretical study. J. Am. Chem. Soc., 116, 3500-3506.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 3500-3506
-
-
Hobza, P.1
Selzle, H.L.2
Schlag, E.W.3
-
17
-
-
0000325131
-
Critical-evaluation of benzene analytical nonbonded force-fields - Reparametrization of the Mm3 potential
-
Nagy,J., Smith,V.H. and Weaver,D.F. (1995) Critical-evaluation of benzene analytical nonbonded force-fields - reparametrization of the Mm3 potential. J. Phys. Chem., 99, 13868-13875.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 13868-13875
-
-
Nagy, J.1
Smith, V.H.2
Weaver, D.F.3
-
18
-
-
84986461296
-
Density functional theory and molecular clusters
-
Hobza,P., Sponer,J. and Reschel,T. (1995) Density functional theory and molecular clusters. J. Comput. Chem., 16, 1315-1325.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 1315-1325
-
-
Hobza, P.1
Sponer, J.2
Reschel, T.3
-
19
-
-
0037721149
-
Potential energy surface for the benzene dimer. Results of ab initio CCSD(T) calculations show two nearly isoenergetic structures: T-shaped and parallel-displaced
-
Hobza,P., Selzle,H.L. and Schlag,E.W. (1996) Potential energy surface for the benzene dimer. Results of ab initio CCSD(T) calculations show two nearly isoenergetic structures: T-shaped and parallel-displaced. J. Phys. Chem., 100, 18790-18794.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 18790-18794
-
-
Hobza, P.1
Selzle, H.L.2
Schlag, E.W.3
-
20
-
-
0038774655
-
A quantum chemistry study of benzene dimer
-
Jaffe,R.L. and Smith,G.D. (1996) A quantum chemistry study of benzene dimer. J. Chem. Phys., 105, 2780-2788.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 2780-2788
-
-
Jaffe, R.L.1
Smith, G.D.2
-
21
-
-
0030580842
-
Basis set effects on the calculated bonding energies of neutral benzene dimers: Importance of diffuse polarization functions
-
Tsuzuki,S., Uchimaru,T., Mikami,M. and Tanabe,K. (1996) Basis set effects on the calculated bonding energies of neutral benzene dimers: importance of diffuse polarization functions. Chem. Phys. Lett., 252, 206-210.
-
(1996)
Chem. Phys. Lett.
, vol.252
, pp. 206-210
-
-
Tsuzuki, S.1
Uchimaru, T.2
Mikami, M.3
Tanabe, K.4
-
22
-
-
10844235866
-
A density-functional study of the intermolecular interactions of benzene
-
Meijer,E.J. and Sprik,M. (1996) A density-functional study of the intermolecular interactions of benzene. J. Chem. Phys., 105, 8684-8689.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 8684-8689
-
-
Meijer, E.J.1
Sprik, M.2
-
23
-
-
0030572299
-
Comparative study of force fields for benzene
-
Smith,G.D. and Jaffe,R.L. (1996) Comparative study of force fields for benzene. J. Phys. Chem., 100, 9624-9630.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 9624-9630
-
-
Smith, G.D.1
Jaffe, R.L.2
-
24
-
-
11744370264
-
Anti-hydrogen bond in the benzene dimer and other carbon proton donor complexes
-
Hobza,P., Spirko,V., Selzle,H.L. and Schlag,E.W. (1998) Anti-hydrogen bond in the benzene dimer and other carbon proton donor complexes. J. Phys. Chem. A, 102, 2501-2504.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 2501-2504
-
-
Hobza, P.1
Spirko, V.2
Selzle, H.L.3
Schlag, E.W.4
-
25
-
-
0000664642
-
Benzene trimer and benzene tetramer: Structures and properties determined by the nonempirical model (NEMO) potential calibrated from the CCSD(T) benzene dimer energies
-
Engkvist,O., Hobza,P., Selzle,H.L. and Schlag,E.W. (1999) Benzene trimer and benzene tetramer: Structures and properties determined by the nonempirical model (NEMO) potential calibrated from the CCSD(T) benzene dimer energies. J. Chem. Phys., 110, 5758-5762.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 5758-5762
-
-
Engkvist, O.1
Hobza, P.2
Selzle, H.L.3
Schlag, E.W.4
-
26
-
-
0000965687
-
Structure, energetics, and dynamics of the nucleic acid base pairs: Nonempirical ab initio calculations
-
Hobza,P. and Sponer,J. (1999) Structure, energetics, and dynamics of the nucleic acid base pairs: Nonempirical ab initio calculations. Chem. Rev., 99, 3247-3276.
-
(1999)
Chem. Rev.
, vol.99
, pp. 3247-3276
-
-
Hobza, P.1
Sponer, J.2
-
27
-
-
0000712654
-
Effects of the higher electron correlation correction on the calculated intermolecular interaction energies of benzene and naphthalene dimers: Comparison between MP2 and CCSD(T) calculations
-
Tsuzuki,S., Uchimaru,T., Matsumura,K., Mikami,M. and Tanabe,K. (2000) Effects of the higher electron correlation correction on the calculated intermolecular interaction energies of benzene and naphthalene dimers: comparison between MP2 and CCSD(T) calculations. Chem. Phys. Lett., 319, 547-554.
-
(2000)
Chem. Phys. Lett.
, vol.319
, pp. 547-554
-
-
Tsuzuki, S.1
Uchimaru, T.2
Matsumura, K.3
Mikami, M.4
Tanabe, K.5
-
28
-
-
0000399648
-
A quantum chemistry study of the van der Waals dimers of benzene, naphthalene, and anthracene: Crossed (D2d) and parallel-displaced (C2h) dimers of very similar energies in the linear polyacenes
-
Gonzalez,C. and Lim,E.C. (2000) A quantum chemistry study of the van der Waals dimers of benzene, naphthalene, and anthracene: Crossed (D2d) and parallel-displaced (C2h) dimers of very similar energies in the linear polyacenes. J. Phys. Chem. A, 104, 2953-2957.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 2953-2957
-
-
Gonzalez, C.1
Lim, E.C.2
-
29
-
-
0034317690
-
Molecular clusters of pi-systems: Theoretical studies of structures, spectra, and origin of interaction energies
-
Kim,K.S., Tarakeshwar,P. and Lee,J.Y. (2000) Molecular clusters of pi-systems: Theoretical studies of structures, spectra, and origin of interaction energies. Chem. Rev., 100, 4145-4185.
-
(2000)
Chem. Rev.
, vol.100
, pp. 4145-4185
-
-
Kim, K.S.1
Tarakeshwar, P.2
Lee, J.Y.3
-
30
-
-
0037120835
-
Model chemistry calculations of thiophene dimer interactions: Origin of π-stacking
-
Tsuzuki,S., Honda,K. and Azumi,R. (2002) Model chemistry calculations of thiophene dimer interactions: Origin of π-stacking. J. Am. Chem. Soc., 124, 12200-12209.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 12200-12209
-
-
Tsuzuki, S.1
Honda, K.2
Azumi, R.3
-
31
-
-
0022419375
-
Aromatic-aromatic interaction: A mechanism of protein structure stabilization
-
Burley,S.K. and Petsko,G.A. (1985) Aromatic-aromatic interaction: A mechanism of protein structure stabilization. Science, 229, 23-28.
-
(1985)
Science
, vol.229
, pp. 23-28
-
-
Burley, S.K.1
Petsko, G.A.2
-
32
-
-
0342810084
-
The interaction between phenylalanine rings in proteins
-
Singh,J. and Thornton,J.M. (1985) The interaction between phenylalanine rings in proteins. FEBS Lett., 191, 1-6.
-
(1985)
FEBS Lett.
, vol.191
, pp. 1-6
-
-
Singh, J.1
Thornton, J.M.2
-
34
-
-
0030723408
-
Binding features of molecular clips. Separation of the effects of hydrogen bonding and π-π interactions
-
Reek,J.N.H., Priem,A.H., Engelkamp,H., Rowan,A.E., Elemans,J.A.A.W. and Nolte,R.J.M. (1997) Binding features of molecular clips. Separation of the effects of hydrogen bonding and π-π interactions. J. Am. Chem. Soc., 119, 9956-9964.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 9956-9964
-
-
Reek, J.N.H.1
Priem, A.H.2
Engelkamp, H.3
Rowan, A.E.4
Elemans, J.A.A.W.5
Nolte, R.J.M.6
-
35
-
-
0032546782
-
Pi-stacking interactions - Alive and well in proteins
-
McGaughey,G.B., Gagne,M. and Rappe,A.K. (1998) Pi-stacking interactions - alive and well in proteins. J. Biol. Chem., 273, 15458-15463.
-
(1998)
J. Biol. Chem.
, vol.273
, pp. 15458-15463
-
-
McGaughey, G.B.1
Gagne, M.2
Rappe, A.K.3
-
36
-
-
0032576121
-
Self-assembling aromatic-bridged serine-based cyclodepsipeptides (serinophanes): A demonstration of tubular structures formed through aromatic π-π interactions
-
Ranganathan,D., Haridas,V., Gilardi,R. and Karle,I.L. (1998) Self-assembling aromatic-bridged serine-based cyclodepsipeptides (serinophanes): A demonstration of tubular structures formed through aromatic π-π interactions. J. Am. Chem. Soc., 120, 10793-10800.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 10793-10800
-
-
Ranganathan, D.1
Haridas, V.2
Gilardi, R.3
Karle, I.L.4
-
37
-
-
0032506944
-
Constitutionally asymmetric and chiral [2]pseudorotaxanes
-
Asakawa,M., Ashton,P.R., Hayes,W., Janssen,H.M., Meijer,E.W., Menzer,S., Pasini,D., Stoddart,J.F., White,A.J.P. and Williams,D.J. (1998) Constitutionally asymmetric and chiral [2]pseudorotaxanes. J. Am. Chem. Soc., 120, 920-931.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 920-931
-
-
Asakawa, M.1
Ashton, P.R.2
Hayes, W.3
Janssen, H.M.4
Meijer, E.W.5
Menzer, S.6
Pasini, D.7
Stoddart, J.F.8
White, A.J.P.9
Williams, D.J.10
-
38
-
-
0032513696
-
Oligocatenanes made to order
-
Amabilino,D.B., Ashton,P.R., Balzani,V., Boyd,S.E., Credi,A., Lee,J.Y., Menzer,S., Stoddart,J.F., Venturi,M. and Williams,D.J. (1998) Oligocatenanes made to order. J. Am. Chem. Soc., 120, 4295-4307.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 4295-4307
-
-
Amabilino, D.B.1
Ashton, P.R.2
Balzani, V.3
Boyd, S.E.4
Credi, A.5
Lee, J.Y.6
Menzer, S.7
Stoddart, J.F.8
Venturi, M.9
Williams, D.J.10
-
39
-
-
0032567215
-
Acid base controllable molecular shuttles
-
Ashton,P.R., Ballardini,R., Balzani,V., Baxter,I., Credi,A., Fyfe,M.C.T., Gandolfi,M.T., Gómez-López,M., Martínez-Díaz,M.-V., Piersanti,A. et al. (1998) Acid base controllable molecular shuttles. J. Am. Chem. Soc., 120, 11932-11942.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 11932-11942
-
-
Ashton, P.R.1
Ballardini, R.2
Balzani, V.3
Baxter, I.4
Credi, A.5
Fyfe, M.C.T.6
Gandolfi, M.T.7
Gómez-López, M.8
Martínez-Díaz, M.-V.9
Piersanti, A.10
-
40
-
-
0000110161
-
Origins of selectivity in molecular and supramolecular entities: Solvent and electrostatic control of the translational isomerismin [2]catenanes
-
Raymo,F.M., Houk,K.N. and Stoddart,J.F. (1998) Origins of selectivity in molecular and supramolecular entities: Solvent and electrostatic control of the translational isomerismin [2]catenanes. J. Org. Chem., 63, 6523-6528.
-
(1998)
J. Org. Chem.
, vol.63
, pp. 6523-6528
-
-
Raymo, F.M.1
Houk, K.N.2
Stoddart, J.F.3
-
41
-
-
0242417008
-
Interactions with aromatic rings in chemical and biological recognition
-
Meyer,E.A., Castellano,R.K. and Diederich,F. (2003) Interactions with aromatic rings in chemical and biological recognition. Angew. Chem. Int. Ed. Engl., 42, 1210-1250.
-
(2003)
Angew. Chem. Int. Ed. Engl.
, vol.42
, pp. 1210-1250
-
-
Meyer, E.A.1
Castellano, R.K.2
Diederich, F.3
-
42
-
-
3242875871
-
Influence of stacking on hydrogen bonding: Quantum chemical study on pyridine-benzene model complexes
-
Mignon,P., Loverix,S., De Proft,F. and Geerlings,P. (2004) Influence of stacking on hydrogen bonding: Quantum chemical study on pyridine-benzene model complexes. J. Phys. Chem. A, 108, 6038-6044.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 6038-6044
-
-
Mignon, P.1
Loverix, S.2
De Proft, F.3
Geerlings, P.4
-
43
-
-
10644297502
-
Interplay between π-π interactions and the H-bonding ability of aromatic nitrogen bases
-
Mignon,P., Loverix,S. and Geerlings,P. (2005) Interplay between π-π interactions and the H-bonding ability of aromatic nitrogen bases. Chem. Phys. Lett., 401, 40-46.
-
(2005)
Chem. Phys. Lett.
, vol.401
, pp. 40-46
-
-
Mignon, P.1
Loverix, S.2
Geerlings, P.3
-
44
-
-
7044224802
-
p-stacked quadruply hydrogen-bonded dimers: P-stacking influences H-bonding
-
Guo,D., Sijbesma,R.P. and Zuilhof,H. (2004) p-stacked quadruply hydrogen-bonded dimers: P-stacking influences H-bonding. Org. Lett., 6, 3667-3670.
-
(2004)
Org. Lett.
, vol.6
, pp. 3667-3670
-
-
Guo, D.1
Sijbesma, R.P.2
Zuilhof, H.3
-
45
-
-
0037421060
-
Comparative studies between hydrated hydrogen bonded and stacked DNA base pair
-
Sivanesan,D., Sumathi,I. and Welsh,W.J. (2003) Comparative studies between hydrated hydrogen bonded and stacked DNA base pair. Chem. Phys. Lett., 367, 351-360.
-
(2003)
Chem. Phys. Lett.
, vol.367
, pp. 351-360
-
-
Sivanesan, D.1
Sumathi, I.2
Welsh, W.J.3
-
46
-
-
0000462370
-
Polar/pi interactions between stacked aryls in 1,8-diarylnaphthalenes
-
Cozzi,F., Cinquini,M., Annunziata,R., Dwyer,T. and Siegel,J.S. (1992) Polar/pi interactions between stacked aryls in 1,8-diarylnaphthalenes. J. Am. Chem. Soc., 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
-
47
-
-
0037028989
-
Unexpected substituent effects in offset π-π stacked interactions in water
-
Rashkin,M.J. and Waters,M.L. (2002) Unexpected substituent effects in offset π-π stacked interactions in water. J. Am. Chem. Soc., 124, 1860-1861.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 1860-1861
-
-
Rashkin, M.J.1
Waters, M.L.2
-
48
-
-
0035528860
-
Aromatic interactions
-
Hunter,C.A., Lawson,K.R., Perkins,J. and Urch,C.J. (2001) Aromatic interactions. J. Chem. Soc. Perkin Trans., 2, 651-669.
-
(2001)
J. Chem. Soc. Perkin Trans.
, vol.2
, pp. 651-669
-
-
Hunter, C.A.1
Lawson, K.R.2
Perkins, J.3
Urch, C.J.4
-
49
-
-
0242302473
-
Unexpected substituent effects in face-to-face pi-stacking interactions
-
Sinnokrot,M.O. and Sherrill,C.D. (2003) Unexpected substituent effects in face-to-face pi-stacking interactions. J. Phys. Chem. A, 107, 8377-8379.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 8377-8379
-
-
Sinnokrot, M.O.1
Sherrill, C.D.2
-
50
-
-
2942643939
-
Substituent effects in π-π interactions: Sandwich and T-shaped configurations
-
Sinnokrot,M.O. and Sherrill,C.D. (2004) Substituent effects in π-π interactions: Sandwich and T-shaped configurations. J. Am. Chem. Soc., 126, 7690-7697.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 7690-7697
-
-
Sinnokrot, M.O.1
Sherrill, C.D.2
-
51
-
-
6944251055
-
Note on the approximation treatment for many-electron systems
-
Moller,C. and Plesset,M.S. (1934) Note on the approximation treatment for many-electron systems. Phys. Rev., 46, 618-622.
-
(1934)
Phys. Rev.
, vol.46
, pp. 618-622
-
-
Moller, C.1
Plesset, M.S.2
-
52
-
-
77956823934
-
Density functional theory: A source of chemical concepts and a cost-effective methodology for their calculation
-
Geerlings,P., De Proft,F. and Langenaeker,W. (1999) Density functional theory: A source of chemical concepts and a cost-effective methodology for their calculation. Adv. Quantum Chem., 33, 303-328.
-
(1999)
Adv. Quantum Chem.
, vol.33
, pp. 303-328
-
-
Geerlings, P.1
De Proft, F.2
Langenaeker, W.3
-
53
-
-
0034298643
-
HSAB principle: Applications of its global and local forms in organic chemistry
-
Geerlings,P. and De Proft,F. (2000) HSAB principle: Applications of its global and local forms in organic chemistry. Int. J. Quantum Chem., 80, 227-235.
-
(2000)
Int. J. Quantum Chem.
, vol.80
, pp. 227-235
-
-
Geerlings, P.1
De Proft, F.2
-
54
-
-
0035353487
-
Conceptual and computational DFT in the study of aromaticity
-
De Proft,F. and Geerlings,P. (2001) Conceptual and computational DFT in the study of aromaticity. Chem. Rev., 101, 1451-1464.
-
(2001)
Chem. Rev.
, vol.101
, pp. 1451-1464
-
-
De Proft, F.1
Geerlings, P.2
-
55
-
-
0013165839
-
Chemical reactivity as described by quantum chemical methods
-
Geerlings,P. and De Proft,F. (2002) Chemical reactivity as described by quantum chemical methods. Int. J. Mol. Sci., 3, 276-309.
-
(2002)
Int. J. Mol. Sci.
, vol.3
, pp. 276-309
-
-
Geerlings, P.1
De Proft, F.2
-
56
-
-
0038661201
-
Conceptual density functional theory
-
Geerlings,P., De Proft,F. and Langenaeker,W. (2003) Conceptual density functional theory. Chem. Rev., 103, 1793-1873.
-
(2003)
Chem. Rev.
, vol.103
, pp. 1793-1873
-
-
Geerlings, P.1
De Proft, F.2
Langenaeker, W.3
-
57
-
-
0001476828
-
Proton affinity of amino acids: Their interpretation with density functional theory-based descriptors
-
Baeten,A., DeProft,F. and Geerlings,P. (1996) Proton affinity of amino acids: Their interpretation with density functional theory-based descriptors. Int. J. Quantum Chem., 60, 931-939.
-
(1996)
Int. J. Quantum Chem.
, vol.60
, pp. 931-939
-
-
Baeten, A.1
DeProft, F.2
Geerlings, P.3
-
58
-
-
0032494756
-
Quantum chemical study of the catalytic triad in subtilisin: The influence of amino acid substitutions on enzymatic activity
-
Baeten,A., Maes,D. and Geerlings,P. (1998) Quantum chemical study of the catalytic triad in subtilisin: The influence of amino acid substitutions on enzymatic activity. J. Theor. Biol., 195, 27-40.
-
(1998)
J. Theor. Biol.
, vol.195
, pp. 27-40
-
-
Baeten, A.1
Maes, D.2
Geerlings, P.3
-
59
-
-
0013102185
-
Use of the HSAB principle in quantitative structure-activity relationships in toxicological research: Application to the genotoxicity of chlorinated hydrocarbons
-
Baeten,A., Tafazoli,M., Kirsch-Volders,M. and Geerlings,P. (1999) Use of the HSAB principle in quantitative structure-activity relationships in toxicological research: Application to the genotoxicity of chlorinated hydrocarbons. Int. J. Quantum Chem., 74, 351-355.
-
(1999)
Int. J. Quantum Chem.
, vol.74
, pp. 351-355
-
-
Baeten, A.1
Tafazoli, M.2
Kirsch-Volders, M.3
Geerlings, P.4
-
60
-
-
0037183999
-
A nucleophile activation dyad in ribonucleases. A combined x-ray crystallographic/ab initio quantum chemical study
-
Mignon,P., Steyaert,J., Loris,R., Geerlings,P. and Loverix,S. (2002) A nucleophile activation dyad in ribonucleases. A combined x-ray crystallographic/ab initio quantum chemical study. J. Biol. Chem., 277, 36770-36774.
-
(2002)
J. Biol. Chem.
, vol.277
, pp. 36770-36774
-
-
Mignon, P.1
Steyaert, J.2
Loris, R.3
Geerlings, P.4
Loverix, S.5
-
61
-
-
0141571398
-
A computational and conceptual DFT study of the reactivity of anionic compounds: Implications for enzymatic catalysis
-
Roos,G., Loverix,S., De Proft,F., Wyns,L. and Geerlings,P. (2003) A computational and conceptual DFT study of the reactivity of anionic compounds: Implications for enzymatic catalysis. J. Phys. Chem. A, 107, 6828-6836.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 6828-6836
-
-
Roos, G.1
Loverix, S.2
De Proft, F.3
Wyns, L.4
Geerlings, P.5
-
62
-
-
3042600828
-
Functional assessment of "in vivo" and "in silico" mutations in the guanine binding site of RNase T-1: A DFT study
-
Mignon,P., Loverix,S., Steyaert,J. and Geerlings,P. (2004) Functional assessment of "in vivo" and "in silico" mutations in the guanine binding site of RNase T-1: A DFT study. Int. J. Quantum Chem., 99, 53-58.
-
(2004)
Int. J. Quantum Chem.
, vol.99
, pp. 53-58
-
-
Mignon, P.1
Loverix, S.2
Steyaert, J.3
Geerlings, P.4
-
63
-
-
17344381987
-
Leaving group activation by aromatic stacking: An alternative to general acid catalysis
-
Versees,W., Loverix,S., Vandemeulebroucke,A., Geerlings,P. and Steyaert,J. (2004) Leaving group activation by aromatic stacking: An alternative to general acid catalysis. J. Mol. Biol., 338, 1-6.
-
(2004)
J. Mol. Biol.
, vol.338
, pp. 1-6
-
-
Versees, W.1
Loverix, S.2
Vandemeulebroucke, A.3
Geerlings, P.4
Steyaert, J.5
-
64
-
-
13444283475
-
-
Roos,G., Loverix,S. and Geerlings,P. (2005) J. Phys. Chem. A, 109, 652-658.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 652-658
-
-
Roos, G.1
Loverix, S.2
Geerlings, P.3
-
65
-
-
9144238180
-
A computational and conceptual DFT study on the Michaelis complex of pI258 arsenate reductase. Structural aspects and activation of the electrophile and nucleophile
-
Roos,G., Messens,J., Loverix,S., Wyns,L. and Geerlings,P. (2004) A computational and conceptual DFT study on the Michaelis complex of pI258 arsenate reductase. Structural aspects and activation of the electrophile and nucleophile. J. Phys. Chem. B, 108, 17216-17225.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 17216-17225
-
-
Roos, G.1
Messens, J.2
Loverix, S.3
Wyns, L.4
Geerlings, P.5
-
66
-
-
33748621478
-
Nature of nucleic acid-base stacking: Nonempirical ab initio and empirical potential characterization of 10 stacked base dimers. Comparison of stacked and H-bonded base pairs
-
Sponer,J., Leszczynski,J. and Hobza,P. (1996) Nature of nucleic acid-base stacking: Nonempirical ab initio and empirical potential characterization of 10 stacked base dimers. Comparison of stacked and H-bonded base pairs. J. Phys. Chem., 100, 5590-5596.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 5590-5596
-
-
Sponer, J.1
Leszczynski, J.2
Hobza, P.3
-
68
-
-
0001626413
-
Many-body perturbation theory and coupled cluster theory for electron correlation in molecules
-
Bartlett,R.J. (1981) Many-body perturbation theory and coupled cluster theory for electron correlation in molecules. Annu. Rev. Phys. Chem., 32, 359-401.
-
(1981)
Annu. Rev. Phys. Chem.
, vol.32
, pp. 359-401
-
-
Bartlett, R.J.1
-
69
-
-
0000533004
-
Coupled-cluster approach to molecular structure and spectra: A step toward predictive quantum chemistry
-
Bartlett,R.J. (1989) Coupled-cluster approach to molecular structure and spectra: A step toward predictive quantum chemistry. J. Phys. Chem., 93, 1697-1708.
-
(1989)
J. Phys. Chem.
, vol.93
, pp. 1697-1708
-
-
Bartlett, R.J.1
-
70
-
-
0000596518
-
Interaction between aromatic residues. Molecular dynamics and ab initio exploration of the potential energy surface of the tryptophan-histidine pair
-
Gervasio,F.L., Procacci,P., Cardini,G., Guarna,A., Giolitti,A. and Schettino,V. (2000) Interaction between aromatic residues. Molecular dynamics and ab initio exploration of the potential energy surface of the tryptophan-histidine pair. J. Phys. Chem. B, 104, 1108-1114.
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 1108-1114
-
-
Gervasio, F.L.1
Procacci, P.2
Cardini, G.3
Guarna, A.4
Giolitti, A.5
Schettino, V.6
-
71
-
-
0036643478
-
The nature of intermolecular interactions between aromatic amino acid residues
-
Gervasio,F.L., Chelli,R., Procacci,P. and Schettino,V. (2002) The nature of intermolecular interactions between aromatic amino acid residues. Proteins, 48, 117-125.
-
(2002)
Proteins
, vol.48
, pp. 117-125
-
-
Gervasio, F.L.1
Chelli, R.2
Procacci, P.3
Schettino, V.4
-
72
-
-
0037010001
-
Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations
-
Hobza,P. and Sponer,J. (2002) Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations. J. Am. Chem. Soc., 124, 11802-11808.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 11802-11808
-
-
Hobza, P.1
Sponer, J.2
-
73
-
-
84890021933
-
The calculation of small molecular interactions. Some procedures with reduced errors
-
Boys,S.F. and Bernardi,F. (1970) The calculation of small molecular interactions. Some procedures with reduced errors. Mol. Phys., 10, 553-566.
-
(1970)
Mol. Phys.
, vol.10
, pp. 553-566
-
-
Boys, S.F.1
Bernardi, F.2
-
74
-
-
0037045235
-
Origin of attraction and directionality of the π/π interaction: Model chemistry calculations of benzene dimer interaction
-
Tsuzuki,S., Honda,K., Uchimaru,T., Mikami,M. and Tanabe,K. (2002) Origin of attraction and directionality of the π/π interaction: Model chemistry calculations of benzene dimer interaction. J. Am. Chem. Soc., 124, 104-112.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 104-112
-
-
Tsuzuki, S.1
Honda, K.2
Uchimaru, T.3
Mikami, M.4
Tanabe, K.5
-
75
-
-
0001475763
-
Distributed multipole analysis, or how to describe a molecular charge distribution
-
Stone,A.J. (1981) Distributed multipole analysis, or how to describe a molecular charge distribution. Chem. Phys. Lett., 83, 233-239.
-
(1981)
Chem. Phys. Lett.
, vol.83
, pp. 233-239
-
-
Stone, A.J.1
-
76
-
-
84947640036
-
Distributed multipole analysis methods and applications
-
Stone,A.J. and Alderton,M. (1985) Distributed multipole analysis methods and applications. Mol. Phys., 56, 1047-1064.
-
(1985)
Mol. Phys.
, vol.56
, pp. 1047-1064
-
-
Stone, A.J.1
Alderton, M.2
-
77
-
-
0004237988
-
ORIENT: A program for studying interactions between molecules
-
Version 3.2, University of Cambridge, Cambridge
-
Stone,A.J., Dullweber,A., Hodges,M.P., Popelier,P.L.A. and Wales,D.J. (1995) ORIENT: A program for studying interactions between molecules. Version 3.2, University of Cambridge, Cambridge.
-
(1995)
-
-
Stone, A.J.1
Dullweber, A.2
Hodges, M.P.3
Popelier, P.L.A.4
Wales, D.J.5
-
79
-
-
0003102413
-
Basicity of primary amines: A group properties based study of the importance of inductive (electronegativity and softness) and resonance effects
-
Baeten,A., De Proft,F. and Geerlings,P. (1995) Basicity of primary amines: A group properties based study of the importance of inductive (electronegativity and softness) and resonance effects. Chem. Phys. Lett., 235, 17-21.
-
(1995)
Chem. Phys. Lett.
, vol.235
, pp. 17-21
-
-
Baeten, A.1
De Proft, F.2
Geerlings, P.3
-
80
-
-
0001476828
-
Proton affinity of amino acids: Their interpretation with density functional theory-based descriptors
-
Baeten,A., De Proft,F. and Geerlings,P. (1996) Proton affinity of amino acids: Their interpretation with density functional theory-based descriptors. Int. J. Quantum Chem., 60, 931-940.
-
(1996)
Int. J. Quantum Chem.
, vol.60
, pp. 931-940
-
-
Baeten, A.1
De Proft, F.2
Geerlings, P.3
-
81
-
-
84962339164
-
Molecular electrostatic potentials and fields: Hydrogen bonding, recognition, reactivity and modeling
-
Mishra,P.C. and Kumar,A. (1996) Molecular electrostatic potentials and fields: Hydrogen bonding, recognition, reactivity and modeling. J. Theor. Comput. Chem., 3, 257-296.
-
(1996)
J. Theor. Comput. Chem.
, vol.3
, pp. 257-296
-
-
Mishra, P.C.1
Kumar, A.2
-
82
-
-
0011864103
-
Relationship of hydrogen bonding energy with electrostatic and polarization energies and molecular electrostatic potentials for amino acids: An evaluation of the lock and key model
-
Kushwaha,P.S. and Mishra,P.C. (2000) Relationship of hydrogen bonding energy with electrostatic and polarization energies and molecular electrostatic potentials for amino acids: An evaluation of the lock and key model. Int. J. Quantum Chem., 76, 700-713.
-
(2000)
Int. J. Quantum Chem.
, vol.76
, pp. 700-713
-
-
Kushwaha, P.S.1
Mishra, P.C.2
-
83
-
-
28744432725
-
-
Wavefunction, Inc. edn, 18401 Von Karman Avenue, Ste. 370, Irvine, CA
-
Wavefunction, Inc. (1991-1998) SPARTAN version 5.0 edn, 18401 Von Karman Avenue, Ste. 370, Irvine, CA.
-
(1991)
SPARTAN Version 5.0
-
-
-
84
-
-
84986513567
-
Determining atom-centered monopoles from molecular electrostatic potentials - The need for high sampling density in formamide conformational-analysis
-
Breneman,C.M. and Wiberg,K.B. (1990) Determining atom-centered monopoles from molecular electrostatic potentials - the need for high sampling density in formamide conformational-analysis. J. Comput. Chem., 11, 361-373.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 361-373
-
-
Breneman, C.M.1
Wiberg, K.B.2
-
85
-
-
5244367342
-
Polarizabilities of bonds. I
-
Denbigh,K.G. (1940) Polarizabilities of bonds. I. Trans. Faraday Soc., 36, 936-948.
-
(1940)
Trans. Faraday Soc.
, vol.36
, pp. 936-948
-
-
Denbigh, K.G.1
-
86
-
-
0003002495
-
Polarizabilities of bonds. II. Bond refractions in the alkanes
-
Vickery,B.C. and Denbigh,K.G. (1949) Polarizabilities of bonds. II. Bond refractions in the alkanes. Trans. Faraday Soc., 45, 61-81.
-
(1949)
Trans. Faraday Soc.
, vol.45
, pp. 61-81
-
-
Vickery, B.C.1
Denbigh, K.G.2
-
87
-
-
0040467756
-
Ab initio determination of substituent constants in a density functional theory formalism - Calculation of intrinsic group electronegativity, hardness, and softness
-
De Proft,F., Langenaeker,W. and Geerlings,P. (1993) Ab initio determination of substituent constants in a density functional theory formalism - calculation of intrinsic group electronegativity, hardness, and softness. J. Phys. Chem., 97, 1826-1831.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 1826-1831
-
-
De Proft, F.1
Langenaeker, W.2
Geerlings, P.3
-
88
-
-
0347291894
-
Absolute hardness - Companion parameter to absolute electronegativity
-
Parr,R.G. and Pearson,R.G. (1983) Absolute hardness - companion parameter to absolute electronegativity. J. Am. Chem. Soc., 105, 7512-7516.
-
(1983)
J. Am. Chem. Soc.
, vol.105
, pp. 7512-7516
-
-
Parr, R.G.1
Pearson, R.G.2
-
90
-
-
33845378183
-
On the concept of local hardness in chemistry
-
Berkowitz,M., Ghosh,S.K. and Parr,R.G. (1985) On the concept of local hardness in chemistry. J. Am. Chem. Soc., 107, 6811-6814.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 6811-6814
-
-
Berkowitz, M.1
Ghosh, S.K.2
Parr, R.G.3
-
91
-
-
0001172180
-
Density functional approach to frontier controlled reactions
-
Berkowitz,M. (1987) Density functional approach to frontier controlled reactions. J. Am. Chem. Soc., 109, 4823-4825.
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 4823-4825
-
-
Berkowitz, M.1
-
92
-
-
0002238128
-
Energy derivatives in density-functional theory
-
Ghosh,S.K. (1990) Energy derivatives in density-functional theory. Chem. Phys. Lett., 172, 77-82.
-
(1990)
Chem. Phys. Lett.
, vol.172
, pp. 77-82
-
-
Ghosh, S.K.1
-
93
-
-
85005577407
-
Aspects of the softness and hardness concepts of density-functional theory
-
Harbola,M.K., Chattaraj,P.K. and Parr,R.G. (1991) Aspects of the softness and hardness concepts of density-functional theory. Israel J. Chem., 31, 395-402.
-
(1991)
Israel J. Chem.
, vol.31
, pp. 395-402
-
-
Harbola, M.K.1
Chattaraj, P.K.2
Parr, R.G.3
-
94
-
-
0031209414
-
Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory
-
De Proft,F., Liu,S. and Parr,R.G. (1997) Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory. J. Chem. Phys., 107, 3000-3006.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 3000-3006
-
-
De Proft, F.1
Liu, S.2
Parr, R.G.3
-
95
-
-
28744437504
-
-
Gaussian 03, Revision A.1. Gaussian, Inc., Pittsburgh, PA
-
Frisch,G.W.T.M.J., 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. et al. (2003) Gaussian 03, Revision A.1. Gaussian, Inc., Pittsburgh, PA.
-
(2003)
-
-
Frisch, G.W.T.M.J.1
Schlegel, H.B.2
Scuseria, G.E.3
Robb, M.A.4
Cheeseman, J.R.5
Montgomery Jr., J.A.6
Vreven, T.7
Kudin, K.N.8
Burant, J.C.9
Millam, J.M.10
-
97
-
-
0004219668
-
-
3rd edn. Harper & Row Publishers Inc., NY
-
Huheey,J.E. (1983) Inorganic Chemistry, 3rd edn. Harper & Row Publishers Inc., NY.
-
(1983)
Inorganic Chemistry
-
-
Huheey, J.E.1
-
98
-
-
0029745052
-
Cation-pi interactions in aromatics of biological and medicinal interest: Electrostatic potential surfaces as a useful qualitative guide
-
Mecozzi,S., West,A.P. and Dougherty,D.A. (1996) Cation-pi interactions in aromatics of biological and medicinal interest: Electrostatic potential surfaces as a useful qualitative guide. Proc. Natl Acad. Sci. USA, 93, 10566-10571.
-
(1996)
Proc. Natl Acad. Sci. USA
, vol.93
, pp. 10566-10571
-
-
Mecozzi, S.1
West, A.P.2
Dougherty, D.A.3
-
99
-
-
0035132307
-
Chemical reactivity and selectivity: Local HSAB principle versus frontier orbital theory
-
Chattaraj,P.K. (2001) Chemical reactivity and selectivity: Local HSAB principle versus frontier orbital theory. J. Phys. Chem. A, 105, 511-513.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 511-513
-
-
Chattaraj, P.K.1
-
100
-
-
0242559091
-
Interaction energies in stacked DNA bases? How important are electrostatics?
-
Hill,G., Forde,G., Hill,N., Lester,W.A., Sokalski,A.W. and Leszczynski,J. (2003) Interaction energies in stacked DNA bases? How important are electrostatics? Chem. Phys. Lett., 381, 729-732.
-
(2003)
Chem. Phys. Lett.
, vol.381
, pp. 729-732
-
-
Hill, G.1
Forde, G.2
Hill, N.3
Lester, W.A.4
Sokalski, A.W.5
Leszczynski, J.6
-
101
-
-
0031274672
-
2+): Nonempirical ab initio calculations on structures, energies, and nonadditivity of the interaction
-
2+): Nonempirical ab initio calculations on structures, energies, and nonadditivity of the interaction. J. Phys. Chem. B, 101, 9670-9677.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 9670-9677
-
-
Burda, J.V.1
Sponer, J.2
Leszczynski, J.3
Hobza, P.4
-
102
-
-
0035963771
-
2+ cation with bases, base pairs, and nucleotides. Electron topology, natural bond orbital, electrostatic, and vibrational study
-
2+ cation with bases, base pairs, and nucleotides. Electron topology, natural bond orbital, electrostatic, and vibrational study. J. Phys. Chem. B, 105, 6051-6060.
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 6051-6060
-
-
Munoz, J.1
Sponer, J.2
Hobza, P.3
Orozco, M.4
Luque, F.J.5
-
103
-
-
0000880092
-
Specific solvation effects on structures and properties of isocytosine-cytosine complexes: A theoretical ab initio study
-
Zhanpeisov,N.U. and Leszczynski,J. (1998) Specific solvation effects on structures and properties of isocytosine-cytosine complexes: A theoretical ab initio study. J. Phys. Chem. B, 102, 9109-9118.
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 9109-9118
-
-
Zhanpeisov, N.U.1
Leszczynski, J.2
-
104
-
-
0034725528
-
Water and ion binding around RNA and DNA (C,G) oligomers
-
Auffinger,P. and Westhof,E. (2000) Water and ion binding around RNA and DNA (C,G) oligomers. J. Mol. Biol., 300, 1113-1131.
-
(2000)
J. Mol. Biol.
, vol.300
, pp. 1113-1131
-
-
Auffinger, P.1
Westhof, E.2
-
105
-
-
0035793219
-
Water and ion binding around r(UpA)(12) and d(TpA)(12) oligomers - Comparison with RNA and DNA (CpG)(12) duplexes
-
Auffinger,P. and Westhof,E. (2001) Water and ion binding around r(UpA)(12) and d(TpA)(12) oligomers - comparison with RNA and DNA (CpG)(12) duplexes. J. Mol. Biol., 305, 1057-1072.
-
(2001)
J. Mol. Biol.
, vol.305
, pp. 1057-1072
-
-
Auffinger, P.1
Westhof, E.2
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