-
1
-
-
0001735517
-
On the mathematical foundations of theoretical statistics
-
Fisher R.A. On the mathematical foundations of theoretical statistics. Philos. Trans. R. Soc. (London) 1922, 222:309.
-
(1922)
Philos. Trans. R. Soc. (London)
, vol.222
, pp. 309
-
-
Fisher, R.A.1
-
2
-
-
84939431353
-
Theory of statistical estimation
-
Fisher R.A. Theory of statistical estimation. Proc. Cambridge Phil. Soc. 1925, 22:700.
-
(1925)
Proc. Cambridge Phil. Soc.
, vol.22
, pp. 700
-
-
Fisher, R.A.1
-
4
-
-
84856043672
-
The mathematical theory of communication
-
623
-
Shannon C.E. The mathematical theory of communication. Bell System Tech. J. 1948, 27:379. 623.
-
(1948)
Bell System Tech. J.
, vol.27
, pp. 379
-
-
Shannon, C.E.1
-
10
-
-
0034254984
-
Information theory, atoms-in-molecules, and molecular similarity
-
Nalewajski R.F., Parr R.G. Information theory, atoms-in-molecules, and molecular similarity. Proc. Natl. Acad. Sci. USA 2000, 97:8879.
-
(2000)
Proc. Natl. Acad. Sci. USA
, vol.97
, pp. 8879
-
-
Nalewajski, R.F.1
Parr, R.G.2
-
11
-
-
0035833816
-
Information theoretic thermodynamics of molecules and their Hirshfeld fragments
-
Nalewajski R.F., Parr R.G. Information theoretic thermodynamics of molecules and their Hirshfeld fragments. J. Phys. Chem. A 2001, 105:7391.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 7391
-
-
Nalewajski, R.F.1
Parr, R.G.2
-
12
-
-
0036244624
-
Hirshfeld analysis of molecular densities: Subsystem probabilities and charge sensitivities
-
Nalewajski R.F. Hirshfeld analysis of molecular densities: Subsystem probabilities and charge sensitivities. Phys. Chem. Chem. Phys. 2002, 4:1710.
-
(2002)
Phys. Chem. Chem. Phys.
, vol.4
, pp. 1710
-
-
Nalewajski, R.F.1
-
14
-
-
0041887194
-
Entropy displacement analysis of electron distributions in molecules and their Hirshfeld atoms
-
Nalewajski R.F., Broniatowska E. Entropy displacement analysis of electron distributions in molecules and their Hirshfeld atoms. J. Phys. Chem. A 2003, 107:6270.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 6270
-
-
Nalewajski, R.F.1
Broniatowska, E.2
-
15
-
-
0038441907
-
Information distance approach to Hammond postulate
-
Nalewajski R.F., Broniatowska E. Information distance approach to Hammond postulate. Chem. Phys. Lett. 2003, 376:33.
-
(2003)
Chem. Phys. Lett.
, vol.376
, pp. 33
-
-
Nalewajski, R.F.1
Broniatowska, E.2
-
16
-
-
33751218316
-
Atoms-in-molecules from the stockholder partition of molecular two-electron distribution
-
Nalewajski R.F., Broniatowska E. Atoms-in-molecules from the stockholder partition of molecular two-electron distribution. Theret. Chem. Acc. 2007, 117:7.
-
(2007)
Theret. Chem. Acc.
, vol.117
, pp. 7
-
-
Nalewajski, R.F.1
Broniatowska, E.2
-
17
-
-
13144275285
-
Entropy/information indices of the "stockholder" atoms-in-molecules
-
Nalewajski R.F., Broniatowska E. Entropy/information indices of the "stockholder" atoms-in-molecules. Int. J. Quantum Chem. 2005, 101:349.
-
(2005)
Int. J. Quantum Chem.
, vol.101
, pp. 349
-
-
Nalewajski, R.F.1
Broniatowska, E.2
-
19
-
-
0034497607
-
Entropic measures of bond multiplicity from the information theory
-
Nalewajski R.F. Entropic measures of bond multiplicity from the information theory. J. Phys. Chem. A 2000, 104:11940.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 11940
-
-
Nalewajski, R.F.1
-
20
-
-
3042744031
-
Entropy descriptors of the chemical bond in information theory. I. Basic concepts and relations
-
Nalewajski R.F. Entropy descriptors of the chemical bond in information theory. I. Basic concepts and relations. Mol. Phys. 2004, 102:531.
-
(2004)
Mol. Phys.
, vol.102
, pp. 531
-
-
Nalewajski, R.F.1
-
21
-
-
3042784840
-
Entropy descriptors of the chemical bond in information theory. II. Applications to simple orbital models
-
Nalewajski R.F. Entropy descriptors of the chemical bond in information theory. II. Applications to simple orbital models. Mol. Phys. 2004, 102:547.
-
(2004)
Mol. Phys.
, vol.102
, pp. 547
-
-
Nalewajski, R.F.1
-
22
-
-
25144499851
-
Partial communication channels of molecular fragments and their entropy/information indices
-
Nalewajski R.F. Partial communication channels of molecular fragments and their entropy/information indices. Mol. Phys. 2005, 103:451.
-
(2005)
Mol. Phys.
, vol.103
, pp. 451
-
-
Nalewajski, R.F.1
-
23
-
-
31844432385
-
Comparison between valence-bond and communication theories of the chemical bond in H2
-
Nalewajski R.F. Comparison between valence-bond and communication theories of the chemical bond in H2. Mol. Phys. 2006, 104:365.
-
(2006)
Mol. Phys.
, vol.104
, pp. 365
-
-
Nalewajski, R.F.1
-
24
-
-
32444437031
-
Atomic resolution of bond descriptors in the two-orbital model
-
Nalewajski R.F. Atomic resolution of bond descriptors in the two-orbital model. Mol. Phys. 2006, 104:493.
-
(2006)
Mol. Phys.
, vol.104
, pp. 493
-
-
Nalewajski, R.F.1
-
25
-
-
25144444047
-
Reduced communication channels of molecular fragments and their entropy/information bond indices
-
Nalewajski R.F. Reduced communication channels of molecular fragments and their entropy/information bond indices. Theoret. Chem. Acc. 2005, 114:4.
-
(2005)
Theoret. Chem. Acc.
, vol.114
, pp. 4
-
-
Nalewajski, R.F.1
-
26
-
-
21244486734
-
Entropy/information bond indices of molecular fragments
-
Nalewajski R.F. Entropy/information bond indices of molecular fragments. J. Math. Chem. 2005, 38:43.
-
(2005)
J. Math. Chem.
, vol.38
, pp. 43
-
-
Nalewajski, R.F.1
-
27
-
-
62949170855
-
Communication theory perspective on valence bond theory
-
Nalewajski R.F. Communication theory perspective on valence bond theory. J. Math. Chem. 2009, 45:709.
-
(2009)
J. Math. Chem.
, vol.45
, pp. 709
-
-
Nalewajski, R.F.1
-
28
-
-
34250692999
-
Information-scattering perspective on orbital hybridization
-
Nalewajski R.F. Information-scattering perspective on orbital hybridization. J. Phys. Chem. A 2007, 111:4855.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 4855
-
-
Nalewajski, R.F.1
-
29
-
-
0037714501
-
Information theoretic approach to fluctuations and electron flows between molecular fragments
-
Nalewajski R.F. Information theoretic approach to fluctuations and electron flows between molecular fragments. J. Phys. Chem. A 2003, 107:3792.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 3792
-
-
Nalewajski, R.F.1
-
30
-
-
2442595062
-
Local information-distance thermodynamics of molecular fragments
-
Nalewajski R.F. Local information-distance thermodynamics of molecular fragments. Ann. Phys. (Leipzig) 2004, 13:201.
-
(2004)
Ann. Phys. (Leipzig)
, vol.13
, pp. 201
-
-
Nalewajski, R.F.1
-
31
-
-
31744434743
-
Electronic chemical potential as information temperature
-
Nalewajski R.F. Electronic chemical potential as information temperature. Mol. Phys. 2006, 104:255.
-
(2006)
Mol. Phys.
, vol.104
, pp. 255
-
-
Nalewajski, R.F.1
-
32
-
-
36549100412
-
A simple measure of electron localization in atomic and molecular systems
-
Becke A.D., Edgecombe K.E.J. A simple measure of electron localization in atomic and molecular systems. J. Chem. Phys. 1990, 92:5397.
-
(1990)
J. Chem. Phys.
, vol.92
, pp. 5397
-
-
Becke, A.D.1
Edgecombe, K.E.J.2
-
34
-
-
50849093908
-
Use of Fisher information in quantum chemistry
-
Nalewajski R.F. Use of Fisher information in quantum chemistry. Int. J. Quantum. Chem. 2008, 108:2230.
-
(2008)
Int. J. Quantum. Chem.
, vol.108
, pp. 2230
-
-
Nalewajski, R.F.1
-
36
-
-
79960326022
-
Kinetic-energy/Fisher-information indicators of chemical bonds
-
in: A. Wang, T.A. Wesoxowski, (Eds.), Kinetic Energy Functional, World Scientific, Singapore, in press.
-
R.F. Nalewajski, P. de Silva, J. Mrozek, Kinetic-energy/Fisher-information indicators of chemical bonds, in: A. Wang, T.A. Wesoxowski, (Eds.), Kinetic Energy Functional, World Scientific, Singapore, in press.
-
-
-
Nalewajski, R.F.1
de Silva, P.2
Mrozek, J.3
-
37
-
-
77952953705
-
Use of non-additive information measures in exploring molecular electronic structure: Stockholder bonded atoms and role of kinetic energy in the chemical bonds
-
Nalewajski R.F. Use of non-additive information measures in exploring molecular electronic structure: Stockholder bonded atoms and role of kinetic energy in the chemical bonds. J. Math. Chem. 2010, 47:667.
-
(2010)
J. Math. Chem.
, vol.47
, pp. 667
-
-
Nalewajski, R.F.1
-
39
-
-
79960297954
-
-
Applications of Information Theory in Chemical Physics. Ph. D. Thesis; University of North Carolina, Chapel Hill
-
S.B. Sears, Applications of Information Theory in Chemical Physics. Ph. D. Thesis; University of North Carolina, Chapel Hill, 1980.
-
(1980)
-
-
Sears, S.B.1
-
40
-
-
0001197070
-
On the quantum-mechanical kinetic energy as a measure of information in a distribution
-
Sears S.B., Parr R.G., Dinur U. On the quantum-mechanical kinetic energy as a measure of information in a distribution. Isr. J. Chem. 1980, 19:165.
-
(1980)
Isr. J. Chem.
, vol.19
, pp. 165
-
-
Sears, S.B.1
Parr, R.G.2
Dinur, U.3
-
42
-
-
62949127613
-
On molecular similarity in communication theory of the chemical bond
-
Nalewajski R.F. On molecular similarity in communication theory of the chemical bond. J. Math. Chem. 2009, 45:607.
-
(2009)
J. Math. Chem.
, vol.45
, pp. 607
-
-
Nalewajski, R.F.1
-
43
-
-
33745586569
-
Molecular communication channels of model excited electron configurations
-
Nalewajski R.F. Molecular communication channels of model excited electron configurations. Mol. Phys. 2006, 104:1977.
-
(2006)
Mol. Phys.
, vol.104
, pp. 1977
-
-
Nalewajski, R.F.1
-
44
-
-
33746603117
-
Orbital resolution of molecular information channels and stockholder atoms
-
Nalewajski R.F. Orbital resolution of molecular information channels and stockholder atoms. Mol. Phys. 2006, 104:2533.
-
(2006)
Mol. Phys.
, vol.104
, pp. 2533
-
-
Nalewajski, R.F.1
-
45
-
-
34250723585
-
Entropic bond indices from molecular information channels in orbital resolution: Excited configurations
-
Nalewajski R.F. Entropic bond indices from molecular information channels in orbital resolution: Excited configurations. Mol. Phys. 2006, 104:3339.
-
(2006)
Mol. Phys.
, vol.104
, pp. 3339
-
-
Nalewajski, R.F.1
-
46
-
-
67649807698
-
Information origins of the chemical bond: Bond descriptors from molecular communication channels in orbital resolution
-
Nalewajski R.F. Information origins of the chemical bond: Bond descriptors from molecular communication channels in orbital resolution. Int. J. Quantum. Chem. 2009, 109:2495.
-
(2009)
Int. J. Quantum. Chem.
, vol.109
, pp. 2495
-
-
Nalewajski, R.F.1
-
47
-
-
58149268911
-
Chemical bond descriptors from molecular information channels in orbital resolution
-
Nalewajski R.F. Chemical bond descriptors from molecular information channels in orbital resolution. Int. J. Quantum. Chem. 2009, 109:425.
-
(2009)
Int. J. Quantum. Chem.
, vol.109
, pp. 425
-
-
Nalewajski, R.F.1
-
48
-
-
61849174232
-
Multiple, localized and delocalized/conjugated bonds in the orbital-communication theory of molecular systems
-
Nalewajski R.F. Multiple, localized and delocalized/conjugated bonds in the orbital-communication theory of molecular systems. Adv. Quant. Chem. 2009, 56:217.
-
(2009)
Adv. Quant. Chem.
, vol.56
, pp. 217
-
-
Nalewajski, R.F.1
-
49
-
-
37549060666
-
Entropic bond indices from molecular information channels in orbital resolution: Ground-state systems
-
Nalewajski R.F. Entropic bond indices from molecular information channels in orbital resolution: Ground-state systems. J. Math. Chem. 2008, 43:265.
-
(2008)
J. Math. Chem.
, vol.43
, pp. 265
-
-
Nalewajski, R.F.1
-
50
-
-
38549118265
-
Chemical bonds through probability scattering: Information channels for intermediate-orbital stages
-
Nalewajski R.F. Chemical bonds through probability scattering: Information channels for intermediate-orbital stages. J. Math. Chem. 2008, 43:780.
-
(2008)
J. Math. Chem.
, vol.43
, pp. 780
-
-
Nalewajski, R.F.1
-
52
-
-
37549006850
-
Application of the Pople-Santry-Segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane
-
Wiberg K.A. Application of the Pople-Santry-Segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane. Tetrahedron 1968, 24:1083.
-
(1968)
Tetrahedron
, vol.24
, pp. 1083
-
-
Wiberg, K.A.1
-
53
-
-
85047668974
-
Valency. I. Quantum chemical definition and properties
-
Gopinathan M.S., Jug K. Valency. I. Quantum chemical definition and properties. Theoret. Chim. Acta (Berl.) 1983, 63:497.
-
(1983)
Theoret. Chim. Acta (Berl.)
, vol.63
, pp. 497
-
-
Gopinathan, M.S.1
Jug, K.2
-
54
-
-
0011559612
-
Valency. II. Applications to molecules with first-row atoms
-
Gopinathan M.S., Jug K. Valency. II. Applications to molecules with first-row atoms. Theoret. Chim. Acta (Berl.) 1983, 63:511.
-
(1983)
Theoret. Chim. Acta (Berl.)
, vol.63
, pp. 511
-
-
Gopinathan, M.S.1
Jug, K.2
-
55
-
-
0043203777
-
Valence in molecular orbital theory
-
Springer, Heidelberg, M. Z.B. (Ed.)
-
Jug K., Gopinathan M.S. Valence in molecular orbital theory. Theoretical Models of Chemical Bonding 1990, Vol. II:77. Springer, Heidelberg. M. Z.B. (Ed.).
-
(1990)
Theoretical Models of Chemical Bonding
, vol.2
, pp. 77
-
-
Jug, K.1
Gopinathan, M.S.2
-
56
-
-
0000661243
-
Charge, bond order and valence in the ab initio SCF theory
-
Mayer I. Charge, bond order and valence in the ab initio SCF theory. Chem. Phys. Lett. 1983, 97:270.
-
(1983)
Chem. Phys. Lett.
, vol.97
, pp. 270
-
-
Mayer, I.1
-
58
-
-
84987100907
-
Modified valence indices from the two-particle density matrix
-
Nalewajski R.F., Mrozek J. Modified valence indices from the two-particle density matrix. Int. J. Quantum Chem. 1994, 51:187.
-
(1994)
Int. J. Quantum Chem.
, vol.51
, pp. 187
-
-
Nalewajski, R.F.1
Mrozek, J.2
-
59
-
-
84987092056
-
Quantum mechanical valence study of a bond-breaking - bond-forming process in triatomic systems
-
Nalewajski R.F., Formosinho S.J., Varandas A.J.C., Mrozek J. Quantum mechanical valence study of a bond-breaking - bond-forming process in triatomic systems. Int. J. Quantum Chem. 1994, 52:1153.
-
(1994)
Int. J. Quantum Chem.
, vol.52
, pp. 1153
-
-
Nalewajski, R.F.1
Formosinho, S.J.2
Varandas, A.J.C.3
Mrozek, J.4
-
60
-
-
0030165709
-
Quantum-mechanical valence indices from the one-determinantal difference approach
-
Nalewajski R.F., Mrozek J., Mazur G. Quantum-mechanical valence indices from the one-determinantal difference approach. Can. J. Chem. 1996, 100:1121.
-
(1996)
Can. J. Chem.
, vol.100
, pp. 1121
-
-
Nalewajski, R.F.1
Mrozek, J.2
Mazur, G.3
-
62
-
-
0032343750
-
Exploring bonding patterns of molecular systems using quantum mechanical bond multiplicities
-
Mrozek J., Nalewajski R.F., Michalak A. Exploring bonding patterns of molecular systems using quantum mechanical bond multiplicities. Polish J. Chem. 1998, 72:1779.
-
(1998)
Polish J. Chem.
, vol.72
, pp. 1779
-
-
Mrozek, J.1
Nalewajski, R.F.2
Michalak, A.3
-
63
-
-
1442287420
-
Entropic and difference bond multiplicities from the two-electron probabilities in orbital resolution
-
Nalewajski R.F. Entropic and difference bond multiplicities from the two-electron probabilities in orbital resolution. Chem. Phys. Lett. 2004, 386:265.
-
(2004)
Chem. Phys. Lett.
, vol.386
, pp. 265
-
-
Nalewajski, R.F.1
-
64
-
-
0000095567
-
A qualitative valence bond model for organic reactions
-
Kluwer, Dordrecht, J. Bertran, I.G. Czismadia (Eds.) New Theoretical Concepts for Understanding Organic Reactions
-
Shaik S. A qualitative valence bond model for organic reactions. NATO ASI Series 1989, Vol. C267:165. Kluwer, Dordrecht. J. Bertran, I.G. Czismadia (Eds.).
-
(1989)
NATO ASI Series
, vol.C267
, pp. 165
-
-
Shaik, S.1
-
65
-
-
0000959616
-
Curve crossing diagrams as general models for chemical structure and reactivity
-
Springer, Heidelberg, Z.B. Maksić (Ed.)
-
Shaik S., Hiberty P.C. Curve crossing diagrams as general models for chemical structure and reactivity. Theoretical Models of Chemical Bonding 1991, Vol. IV:269. Springer, Heidelberg. Z.B. Maksić (Ed.).
-
(1991)
Theoretical Models of Chemical Bonding
, vol.4
, pp. 269
-
-
Shaik, S.1
Hiberty, P.C.2
-
66
-
-
77956729393
-
Valence bond mixing and curve crossing diagrams in chemical reactivity and bonding
-
Shaik S., Hiberty P.C. Valence bond mixing and curve crossing diagrams in chemical reactivity and bonding. Adv. Quant. Chem. 1995, 26:100.
-
(1995)
Adv. Quant. Chem.
, vol.26
, pp. 100
-
-
Shaik, S.1
Hiberty, P.C.2
-
67
-
-
0000698646
-
Influence of σ and π electrons on aromaticity
-
Jug K., Köster A.M. Influence of σ and π electrons on aromaticity. J. Am. Chem. Soc. 1990, 112:6772.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 6772
-
-
Jug, K.1
Köster, A.M.2
-
68
-
-
77952953216
-
Many-orbital probabilities and their entropy/information descriptors in orbital communication theory of the chemical bond
-
Nalewajski R.F. Many-orbital probabilities and their entropy/information descriptors in orbital communication theory of the chemical bond. J. Math. Chem. 2010, 47:692.
-
(2010)
J. Math. Chem.
, vol.47
, pp. 692
-
-
Nalewajski, R.F.1
-
69
-
-
77952952512
-
Entropy/information coupling between orbital communications in molecular subsystems
-
Nalewajski R.F. Entropy/information coupling between orbital communications in molecular subsystems. J. Math. Chem. 2010, 47:808.
-
(2010)
J. Math. Chem.
, vol.47
, pp. 808
-
-
Nalewajski, R.F.1
-
70
-
-
78751644403
-
Use of the bond-projected superposition principle in determining the conditional probabilities of orbital events in molecular fragments
-
in press
-
Nalewajski R.F. Use of the bond-projected superposition principle in determining the conditional probabilities of orbital events in molecular fragments. J. Math. Chem. 2011, 49:592. in press.
-
(2011)
J. Math. Chem.
, vol.49
, pp. 592
-
-
Nalewajski, R.F.1
-
71
-
-
78751641657
-
Through-space and through-bridge components of chemical bonds
-
Nalewajski R.F. Through-space and through-bridge components of chemical bonds. J. Math. Chem. 2011, 49:371.
-
(2011)
J. Math. Chem.
, vol.49
, pp. 371
-
-
Nalewajski, R.F.1
-
72
-
-
78751646117
-
Chemical bonds from the through-bridge orbital communications in prototype molecular systems
-
in press
-
Nalewajski R.F. Chemical bonds from the through-bridge orbital communications in prototype molecular systems. J. Math. Chem. 2011, 49:546. in press.
-
(2011)
J. Math. Chem.
, vol.49
, pp. 546
-
-
Nalewajski, R.F.1
-
73
-
-
79751502630
-
On interference of orbital communications in molecular systems
-
in press
-
Nalewajski R.F. On interference of orbital communications in molecular systems. J. Math. Chem. 2011, 49:806. in press.
-
(2011)
J. Math. Chem.
, vol.49
, pp. 806
-
-
Nalewajski, R.F.1
|