-
2
-
-
0012336917
-
Structures and Stability of Singly Charged Three-Electron Hemibonded Systems and Their Hydrogen-Bonded Isomers
-
Gill, P. M. W.; Radom, L. Structures and Stability of Singly Charged Three-Electron Hemibonded Systems and Their Hydrogen-Bonded Isomers. J. Am. Chem. Soc. 1988, 110, 4931-4941.
-
(1988)
J. Am. Chem. Soc
, vol.110
, pp. 4931-4941
-
-
Gill, P.M.W.1
Radom, L.2
-
3
-
-
33845280508
-
-
Clark, T. Odd-Electron a Bonds. J. Am, Chem. Soc. 1988, 110, 1672-1678.
-
Clark, T. Odd-Electron a Bonds. J. Am, Chem. Soc. 1988, 110, 1672-1678.
-
-
-
-
4
-
-
0031555711
-
+ (X = F, Cl, Br, I, At)
-
+ (X = F, Cl, Br, I, At). J. Phys. Chem. A 1997, 101, 1134-1139.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 1134-1139
-
-
Burda, J.V.1
Hobza, P.2
Zahradnik, R.3
-
5
-
-
0001245731
-
Nature of the Differential Electron Correlation in Three-Electron Bond Dissociations. Efficiency of a Simple Two-Configuration Valence Bond Method with Breathing Orbitals
-
Hiberty, P. C; Humber, S.; Archirel, P. Nature of the Differential Electron Correlation in Three-Electron Bond Dissociations. Efficiency of a Simple Two-Configuration Valence Bond Method with Breathing Orbitals. J. Phys. Chem. 1994, 98, 11697-11704.
-
(1994)
J. Phys. Chem
, vol.98
, pp. 11697-11704
-
-
Hiberty, P.C.1
Humber, S.2
Archirel, P.3
-
8
-
-
0031102454
-
-
Harcourt, R. D. Valence Bond and Molecular Orbitral Descriptions of the Three-Electron Bond. J. Phys. Chem. A 1997, 101, 2496-2501.
-
Harcourt, R. D. Valence Bond and Molecular Orbitral Descriptions of the Three-Electron Bond. J. Phys. Chem. A 1997, 101, 2496-2501.
-
-
-
-
13
-
-
0030575570
-
The Vibrational Spectra of Molecular Ions Isolated in Solid Neon. XIII. Ions Derived from HBr and HI
-
Lugez, C. L.; Jacox, M. E.; Thompson, W. E. The Vibrational Spectra of Molecular Ions Isolated in Solid Neon. XIII. Ions Derived from HBr and HI. J. Chem. Phys. 1996, 105, 3901-3910.
-
(1996)
J. Chem. Phys
, vol.105
, pp. 3901-3910
-
-
Lugez, C.L.1
Jacox, M.E.2
Thompson, W.E.3
-
15
-
-
36549100412
-
A Simple Measure of Electron Localization in Atomic and Molecular Systems
-
Becke, A. D.; Edgecombe, K. E. A Simple Measure of Electron Localization in Atomic and Molecular Systems. J. Chem. Phys. 1990, 92, 5397-5403.
-
(1990)
J. Chem. Phys
, vol.92
, pp. 5397-5403
-
-
Becke, A.D.1
Edgecombe, K.E.2
-
16
-
-
0027946619
-
Classification of Chemical Bonds Based on Topological Analysis of Electron Localization Functions
-
Silvi, B.; Savin, A. Classification of Chemical Bonds Based on Topological Analysis of Electron Localization Functions. Nature 1994, 371, 683-686.
-
(1994)
Nature
, vol.371
, pp. 683-686
-
-
Silvi, B.1
Savin, A.2
-
17
-
-
0011083499
-
Intermolecular Interactions from Natural Bond Orbital, Donor-Acceptor Viewpoint
-
Reed, A. E.; Curtiss, L. A.; Weinhold, F. Intermolecular Interactions from Natural Bond Orbital, Donor-Acceptor Viewpoint. Chem. Rev. 1988, 88, 899-926.
-
(1988)
Chem. Rev
, vol.88
, pp. 899-926
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
18
-
-
0000809379
-
Atomic Size Dependence of Bader Electron Populations: Significance for Questions of Resonance Stabilization
-
Perrin, C. L. Atomic Size Dependence of Bader Electron Populations: Significance for Questions of Resonance Stabilization. J. Am. Chem. Soc. 1991, 113, 2865-2868.
-
(1991)
J. Am. Chem. Soc
, vol.113
, pp. 2865-2868
-
-
Perrin, C.L.1
-
19
-
-
33645324416
-
Hydrogen-Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms-In-Molecules Theory, Does Not Exist
-
Poater, J.; Sola, M.; Bickelhaupt, F. M. Hydrogen-Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms-In-Molecules Theory, Does Not Exist. Chem-Eur. J. 2006, 12, 2889-2895.
-
(2006)
Chem-Eur. J
, vol.12
, pp. 2889-2895
-
-
Poater, J.1
Sola, M.2
Bickelhaupt, F.M.3
-
20
-
-
33645278073
-
-
Bader, R. F. W. Pauli Repulsions Exist Only in the Eye of the Beholder. Chem.-Eur. J. 2006, 12, 2896-2901.
-
Bader, R. F. W. Pauli Repulsions Exist Only in the Eye of the Beholder. Chem.-Eur. J. 2006, 12, 2896-2901.
-
-
-
-
21
-
-
33645325939
-
A Model of the Chemical Bond must be Rooted in Quantum Mechanics, Provide Insight, and Possess Predictive Power
-
Poater, J.; Sola, M,; Bickelhaupt, F. M. A Model of the Chemical Bond must be Rooted in Quantum Mechanics, Provide Insight, and Possess Predictive Power. Chem.-Eur. J. 2006, 12, 2902-2905.
-
(2006)
Chem.-Eur. J
, vol.12
, pp. 2902-2905
-
-
Poater, J.1
Sola, M.2
Bickelhaupt, F.M.3
-
22
-
-
6944251055
-
Note on an Approximation Treatment for Many-Electron Systems
-
Möller, 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
-
-
Möller, C.1
Plesset, M.S.2
-
23
-
-
26844534384
-
Self-Consistent Molecular Orbital Methods. XX. A Basis Set for Correlated Wave Functions
-
Krishan, 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
-
-
Krishan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
24
-
-
0141509423
-
Contracted Gaussian Basis Sets for Molecular Calculations I. Second Row Atoms, Z=l 1-18
-
McLean, A. D.; Chanddler, G. S. Contracted Gaussian Basis Sets for Molecular Calculations I. Second Row Atoms, Z=l 1-18. J. Chem. Phys. 1980, 72, 5639-5648.
-
(1980)
J. Chem. Phys
, vol.72
, pp. 5639-5648
-
-
McLean, A.D.1
Chanddler, G.S.2
-
25
-
-
36549091139
-
Self-Consistent Molecular Orbital Metchods 25. Suplementary Functions for Gaussian Basis Sets
-
Frisch, M. J.; Pople, J. A.; Binkley, J. S. Self-Consistent Molecular Orbital Metchods 25. Suplementary Functions for Gaussian Basis Sets. J. Chem. Phys. 1984, 80, 3265-3269.
-
(1984)
J. Chem. Phys
, vol.80
, pp. 3265-3269
-
-
Frisch, M.J.1
Pople, J.A.2
Binkley, J.S.3
-
26
-
-
0037420414
-
Functional Groups Expressed as Graphs Extracted from the Laplacian of the Electron Density
-
Popelier, P. L. A.; Burke, J.; Malcolm. N. O. J. Functional Groups Expressed as Graphs Extracted from the Laplacian of the Electron Density. Int. J. Quantum Chem. 2003, 92, 326-336.
-
(2003)
Int. J. Quantum Chem
, vol.92
, pp. 326-336
-
-
Popelier, P.L.A.1
Burke, J.2
Malcolm, N.O.J.3
-
27
-
-
34250896952
-
-
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, Kiene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, 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, L; Martin, R. L, Fox, D. J, Keith
-
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.; Kiene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; 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, L; 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.
-
-
-
-
28
-
-
84893169025
-
General Atomic and Molecular Electronic Structure System
-
Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. General Atomic and Molecular Electronic Structure System. J. Comput. Chem. 1993, 14, 1347-1363.
-
(1993)
J. Comput. Chem
, vol.14
, pp. 1347-1363
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.J.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
29
-
-
84986513726
-
Calculation of the Average Properties of Atoms in Molecules. II
-
Biegler-König, F. W.; Bader, R. W. F.; Tang, T.-H. Calculation of the Average Properties of Atoms in Molecules. II. J. Comput. Chem. 1982, 3, 371-328.
-
(1982)
J. Comput. Chem
, vol.3
, pp. 371-328
-
-
Biegler-König, F.W.1
Bader, R.W.F.2
Tang, T.-H.3
-
30
-
-
0000393496
-
Computational Tools for Electron Localization Function Topological Analysis
-
Noury, S.; Krokidis, X.; Fuster, F.; Silvi, B. Computational Tools for Electron Localization Function Topological Analysis. Comput. Chem. 1999, 23, 597-604.
-
(1999)
Comput. Chem
, vol.23
, pp. 597-604
-
-
Noury, S.1
Krokidis, X.2
Fuster, F.3
Silvi, B.4
-
31
-
-
0004261805
-
-
Supercomputer Computations Research Institute, Florida State University: Tallahassee, FL
-
Pepke, E.; Murray, J.; Lyons, J.; Hwu, Y.-Z. Scian; Supercomputer Computations Research Institute, Florida State University: Tallahassee, FL, 1993.
-
(1993)
Scian
-
-
Pepke, E.1
Murray, J.2
Lyons, J.3
Hwu, Y.-Z.4
-
32
-
-
0000961725
-
Proton Affinities of Hydrogen Halides Determined by the Molecular Beam Photoionization Method
-
Tiedemann, P. W.; Anderson, S. L.; Ceyer, S. T.; Hirooka, T.; Ng, C. Y.; Mahan, B. H.; Lee, Y. T. Proton Affinities of Hydrogen Halides Determined by the Molecular Beam Photoionization Method. J. Chem. Phys. 1979, 71, 605-609.
-
(1979)
J. Chem. Phys
, vol.71
, pp. 605-609
-
-
Tiedemann, P.W.1
Anderson, S.L.2
Ceyer, S.T.3
Hirooka, T.4
Ng, C.Y.5
Mahan, B.H.6
Lee, Y.T.7
-
33
-
-
0034344165
-
Does the Topological Approach Characterize the Hydrogen Bond?
-
Fuster, F.; Silvi, B. Does the Topological Approach Characterize the Hydrogen Bond? Theor. Chem. Ace. 2000, 104, 13-21.
-
(2000)
Theor. Chem. Ace
, vol.104
, pp. 13-21
-
-
Fuster, F.1
Silvi, B.2
-
34
-
-
0005355447
-
-
Bader, R. W. F. A Bond Path: A Universal Indicator of Bonded Interactions. J. Phys. Chem. A 1998, 102, 7314-7323.
-
Bader, R. W. F. A Bond Path: A Universal Indicator of Bonded Interactions. J. Phys. Chem. A 1998, 102, 7314-7323.
-
-
-
-
35
-
-
0004592759
-
Characterization of C-H-O Hydrogen Bonds on the Basis of the Charge Density
-
Koch, U.: Popelier, P. L. A. Characterization of C-H-O Hydrogen Bonds on the Basis of the Charge Density. J. Phvs. Chem. 1995, 99, 9747-9754.
-
(1995)
J. Phvs. Chem
, vol.99
, pp. 9747-9754
-
-
Koch, U.1
Popelier, P.L.A.2
-
36
-
-
0001073604
-
Topological Analysis of Electron Density in Depleted Homopolar Chemical Bonds
-
Llusar, R.; Beitran, A.; Andres, J.; Noury, S.; Silvi, B. Topological Analysis of Electron Density in Depleted Homopolar Chemical Bonds. J. Comput. Chem. 1999, 20, 1517-1526.
-
(1999)
J. Comput. Chem
, vol.20
, pp. 1517-1526
-
-
Llusar, R.1
Beitran, A.2
Andres, J.3
Noury, S.4
Silvi, B.5
-
37
-
-
3042742264
-
The Examination of the Hydroperoxy Radical and Its Closed-Schell "Analogues" by Means of Topological Methods of Quantum Chemistry: AIM and ELF
-
Bil, A.; Latajka, Z. The Examination of the Hydroperoxy Radical and Its Closed-Schell "Analogues" by Means of Topological Methods of Quantum Chemistry: AIM and ELF. Chem. Phys. 2004, 303, 43-53.
-
(2004)
Chem. Phys
, vol.303
, pp. 43-53
-
-
Bil, A.1
Latajka, Z.2
|