-
1
-
-
2442617487
-
Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements
-
Binkley, J. S., Pople, J. A. and Hehre, W. J. (1980). Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements. J. Am. Chem. Soc. 102, 939-947.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 939-947
-
-
Binkley, J.S.1
Pople, J.A.2
Hehre, W.J.3
-
2
-
-
0000081054
-
α structures of pyrazine and pyrimidine by the combined analysis of electron diffraction, liquid-crystal NMR, and rotational data
-
α structures of pyrazine and pyrimidine by the combined analysis of electron diffraction, liquid-crystal NMR, and rotational data. J. Am. Chem. Soc. 110, 2758-2763.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 2758-2763
-
-
Cradock, S.1
Liescheski, P.B.2
Rankin, D.W.H.3
Robertson, H.E.4
-
3
-
-
0842341771
-
AM1: A new general purpose quantum mechanical molecular model
-
Dewar, M. J. S., Zoebisch, E. G., Healy, E. F. and Stewart, J. J. P. (1985). AM1: a new general purpose quantum mechanical molecular model. J. Am. Chem. Soc. 107, 3902-3909.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902-3909
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
4
-
-
36849115659
-
Self-consistent molecular-orbital methods. IX. Extended Guassian-type basis for molecular-orbital studies of organic molecules
-
Ditchfield, R., Hehre, W. J. and Pople, J. A. (1971). Self-consistent molecular-orbital methods. IX. Extended Guassian-type basis for molecular-orbital studies of organic molecules. J. Chem. Phys. 54, 724-728; the 4-31G basis set is augmented by five d-type functions on every heavy atom to produce the 4-31G*(5D) basis set.
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 724-728
-
-
Ditchfield, R.1
Hehre, W.J.2
Pople, J.A.3
-
5
-
-
0005044910
-
Structure and binding for complexes of Rebek's acridine diacid with pyrazine, quinoxaline, and pyridine from Monte Carlo simulations with an all-atom force field
-
Duffy, E. M. and Jorgensen, W. L. (1994). Structure and binding for complexes of Rebek's acridine diacid with pyrazine, quinoxaline, and pyridine from Monte Carlo simulations with an all-atom force field. J. Am. Chem. Soc. 116, 6337-6343.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 6337-6343
-
-
Duffy, E.M.1
Jorgensen, W.L.2
-
7
-
-
49149147973
-
Iterative partial equalization of orbital electronegativity - A rapid access to atomic charges
-
Gasteiger, J. and Marsili, M. (1980). Iterative partial equalization of orbital electronegativity - a rapid access to atomic charges. Tetrahedron 36, 3219-3228.
-
(1980)
Tetrahedron
, vol.36
, pp. 3219-3228
-
-
Gasteiger, J.1
Marsili, M.2
-
8
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh, PA
-
Guassian 92 Revision B by Frisch, M. J., Trucks, G. W., Head-Gordon, M., Gill, P. M. W., Wong, M. W., Foresman, J. B., Johnson, B. G., Schlegel, H. B., Robb, M. A., Replogle, E. S., Gomperts, R., Andres, J. L., Raghavachari, K., Binkley, J. S., Gonzalez, C., Martin, R. L., Fox, D. J., Defrees, D. J., Baker, J., Stewart, J. J. P. and Pople, J. A. (1992). Gaussian, Inc., Pittsburgh, PA.
-
(1992)
Guassian 92 Revision B
-
-
Frisch, M.J.1
Trucks, G.W.2
Head-Gordon, M.3
Gill, P.M.W.4
Wong, M.W.5
Foresman, J.B.6
Johnson, B.G.7
Schlegel, H.B.8
Robb, M.A.9
Replogle, E.S.10
Gomperts, R.11
Andres, J.L.12
Raghavachari, K.13
Binkley, J.S.14
Gonzalez, C.15
Martin, R.L.16
Fox, D.J.17
Defrees, D.J.18
Baker, J.19
Stewart, J.J.P.20
Pople, J.A.21
more..
-
9
-
-
11744283687
-
Self-consistent molecular-orbital methods. I. Use of Guassian expansions of Slater-type atomic orbitals
-
Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). Self-consistent molecular-orbital methods. I. Use of Guassian expansions of Slater-type atomic orbitals. J. Chem. Phys. 51, 2657-2664.
-
(1969)
J. Chem. Phys.
, vol.51
, pp. 2657-2664
-
-
Hehre, W.J.1
Stewart, R.F.2
Pople, J.A.3
-
10
-
-
0347170005
-
Self-consistent molecular orbital methods. XII. Further extensions of Guassian-type basis sets for use in molecular orbital studies of organic molecules
-
Hehre, W. J., Ditchfield, R. and Pople, J. A. (1972). Self-consistent molecular orbital methods. XII. Further extensions of Guassian-type basis sets for use in molecular orbital studies of organic molecules. J. Chem. Phys. 56, 2257-2261; the 6-31G basis set is augmented by five d-type functions on every heavy atom and three p-type functions on every hydrogen atom to produce the 6-31G**(5D) basis set.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257-2261
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
11
-
-
84873055189
-
-
John Wiley & Sons, Inc., New York
-
Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab Initio Molecular Orbital Theory, pp. 36-37. John Wiley & Sons, Inc., New York.
-
(1986)
Ab Initio Molecular Orbital Theory
, pp. 36-37
-
-
Hehre, W.J.1
Radom, L.2
Schleyer, P.V.R.3
Pople, J.A.4
-
12
-
-
0005067574
-
Structure and binding for Rebek's diacid in chloroform. A demure host for pyrazine
-
Jorgensen, W. L., Boudon, S. and Nguyen, T. B. (1989). Structure and binding for Rebek's diacid in chloroform. A demure host for pyrazine. J. Am. Chem. Soc. 111, 755-757.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 755-757
-
-
Jorgensen, W.L.1
Boudon, S.2
Nguyen, T.B.3
-
13
-
-
6944251055
-
Note on the approximation treatment for many-electron systems
-
Møller, 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
-
-
Møller, C.1
Plesset, M.S.2
-
14
-
-
6844224634
-
-
Private communication including thesis, University of Pittsburgh, 1988
-
Parris, K. D. (1993). Private communication including thesis, University of Pittsburgh, 1988.
-
(1993)
-
-
Parris, K.D.1
-
15
-
-
0001316695
-
Molecular structure of Rebek's diacid-quinoxaline: Confirmation of two-point binding
-
Pascal, R. A., Jr and Ho, D. M. (1993). Molecular structure of Rebek's diacid-quinoxaline: confirmation of two-point binding. J. Am. Chem. Soc. 115, 8507-8508.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 8507-8508
-
-
Pascal Jr., R.A.1
Ho, D.M.2
-
16
-
-
0028095292
-
Molecular structures of host-guest complexes with Rebek's diacid
-
Pascal, R. A., Jr and Ho, D. M. (1994). Molecular structures of host-guest complexes with Rebek's diacid. Tetrahedron 50, 8559-8568.
-
(1994)
Tetrahedron
, vol.50
, pp. 8559-8568
-
-
Pascal Jr., R.A.1
Ho, D.M.2
-
17
-
-
6844237788
-
-
(v. 4.0) with the CHARMm 22 force field was distributed by Molecular Simulations, Inc., 16 New England Executive Park, Burlington, MA 01803-5297
-
QUANTA (1994, v. 4.0) with the CHARMm 22 force field was distributed by Molecular Simulations, Inc., 16 New England Executive Park, Burlington, MA 01803-5297.
-
(1994)
QUANTA
-
-
-
18
-
-
11944268376
-
Molecular recognition and biophysical organic chemistry
-
and references therein
-
Rebek, J., Jr. (1990). Molecular recognition and biophysical organic chemistry. Acc. Chem. Res. 23, 399-404; and references therein.
-
(1990)
Acc. Chem. Res.
, vol.23
, pp. 399-404
-
-
Rebek Jr., J.1
-
19
-
-
33845283282
-
Convergent functional groups. 3. A molecular cleft recognizes substrates of complementary size, shape, and functionality
-
Rebek, J., Jr, Askew, B., Killoran, M., Nemeth, D. and Lin, F.-T. (1987). Convergent functional groups. 3. A molecular cleft recognizes substrates of complementary size, shape, and functionality. J. Am. Chem. Soc. 109, 2426-2431.
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 2426-2431
-
-
Rebek Jr., J.1
Askew, B.2
Killoran, M.3
Nemeth, D.4
Lin, F.-T.5
-
20
-
-
2342430094
-
New developments in molecular orbital theory
-
Roothaan, C. C. J. (1951). New developments in molecular orbital theory. Rev. Mod. Phys. 23, 69-89.
-
(1951)
Rev. Mod. Phys.
, vol.23
, pp. 69-89
-
-
Roothaan, C.C.J.1
-
21
-
-
84988129057
-
Optimization of parameters for semiempirical methods. I.
-
Stewart, J. J. P. (1989). Optimization of parameters for semiempirical methods. I. Methods, J. Comp. Chem. 10, 209-220.
-
(1989)
Methods, J. Comp. Chem.
, vol.10
, pp. 209-220
-
-
Stewart, J.J.P.1
-
22
-
-
0004311840
-
-
(1983) v. 6.00, Quantum Chemistry Program Exchange, No. 445. Bloomington, IN
-
Stewart, J. J. P. (1990a). MOPAC (1983) v. 6.00, Quantum Chemistry Program Exchange, No. 445. Bloomington, IN.
-
(1990)
MOPAC
-
-
Stewart, J.J.P.1
-
23
-
-
0025390935
-
MOPAC: A semiempirical molecular orbital program
-
Stewart, J. J. P. (1990b). MOPAC: a semiempirical molecular orbital program. J. Comp.-Aided Molec. Design 4, 1-105.
-
(1990)
J. Comp.-Aided Molec. Design
, vol.4
, pp. 1-105
-
-
Stewart, J.J.P.1
-
24
-
-
6844264835
-
-
(v. 6.04) with the Tripos force field was distributed by Tripos, Inc., 1699 S. Hanley Road, St. Louis, Missouri 63144-2913
-
Sybyl (1994, v. 6.04) with the Tripos force field was distributed by Tripos, Inc., 1699 S. Hanley Road, St. Louis, Missouri 63144-2913.
-
(1994)
Sybyl
-
-
-
25
-
-
0025666661
-
Analysis of a nucleic acid model receptor system
-
Topiol, S. and Talbot, G. (1990). Analysis of a nucleic acid model receptor system. J. Am. Chem. Soc. 112, 8734-8736.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 8734-8736
-
-
Topiol, S.1
Talbot, G.2
-
26
-
-
0024520366
-
Molecular recognition with convergent functional groups. 7. Energetics of adenine binding with model receptors
-
Williams, K., Askew, B., Ballester, P., Buhr, C., Jeong, K. S., Jones, S., Rebek, J., Jr (1989). Molecular recognition with convergent functional groups. 7. Energetics of adenine binding with model receptors. J. Am. Chem. Soc. 111, 1090-1094.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 1090-1094
-
-
Williams, K.1
Askew, B.2
Ballester, P.3
Buhr, C.4
Jeong, K.S.5
Jones, S.6
Rebek Jr., J.7
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