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51

[Advances in Quantum Chemistry] Volume 38 || Coupling constant integration analysis of density functionals for subsystems

Nalewajski, Roman F.

Year:

2000

Language:

english

File:

PDF, 1.97 MB

english, 2000

52

The virial theorem scaling model for estimating the charge sensitivities of hydrogens in molecules

Marcin Streszewski, Roman F. Nalewajski

Journal:

International Journal of Quantum Chemistry

Year:

1990

Language:

english

File:

PDF, 506 KB

english, 1990

53

Proceedings of the satellite symposium on “thirty years of density functional theory: Concepts and applications” (Cracow, June 13–16, 1994)

Roman F. Nalewajski

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 165 KB

english, 1995

54

N-dependence of electronic energies in atoms and molecules: Mulliken and exponential interpolations

Roman F. Nalewajski

Journal:

Journal of Mathematical Chemistry

Year:

2010

Language:

english

File:

PDF, 258 KB

english, 2010

55

Recursive combination rules for molecular hardnesses and electronegativities

Nalewajski, Roman F.

Journal:

Journal of Physical Chemistry

Year:

1989

Language:

english

File:

PDF, 1.08 MB

english, 1989

56

Two-electron valence indices from the Kohn-Sham orbitals

Roman F. Nalewajski, Janusz Mrozek, Artur Michalak

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 231 KB

english, 1997

57

Kohn–Sham description of equilibria and charge transfer in reactive systems

Roman F. Nalewajski

Journal:

International Journal of Quantum Chemistry

Year:

1998

Language:

english

File:

PDF, 236 KB

english, 1998

58

Electronic Structure and Chemical Reactivity: Density Functional and Information-Theoretic Perspectives

Roman F. Nalewajski

Journal:

Year:

2004

File:

PDF, 51 KB

2004

59

Virial theorem implications for the minimum energy reaction paths

Roman F. Nalewajski

Journal:

Chemical Physics

Year:

1980

Language:

english

File:

PDF, 750 KB

english, 1980

60

Information origins of the chemical bond: Bond descriptors from molecular communication channels in orbital resolution

Roman F. Nalewajski

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 194 KB

english, 2009

61

Normal (decoupled) representation of electronegativity equalization equations in a molecule

Roman F. Nalewajski

Journal:

International Journal of Quantum Chemistry

Year:

1992

Language:

english

File:

PDF, 53 KB

english, 1992

62

Quantum mechanical valence study of a bond-breaking–bond-forming process in triatomic systems

Roman F. Nalewajski, Sebastiãto J. Formosinho, AntÓnio J.C. Varandas, Janusz Mrozek

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 1.25 MB

english, 1994

63

Erratum

Roman F. Nalewajski

Journal:

International Journal of Quantum Chemistry

Year:

1981

File:

PDF, 27 KB

1981

64

Bond-order and entropic probes of the chemical bonds

Roman F. Nalewajski, Piotr Gurdek

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 1.28 MB

english, 2012

65

Quantum information descriptors in position and momentum spaces

Nalewajski, Roman F.

Journal:

Journal of Mathematical Chemistry

Year:

2015

Language:

english

File:

PDF, 554 KB

english, 2015

66

Charge response study of the toluene-[V2O5] chemisorption clusters: Two reactant approach

Roman F. Nalewajski, J. Korchowiec

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

1996

Language:

english

File:

PDF, 2.58 MB

english, 1996

67

Collisional perturbation of regular and irregular intramolecular dynamics: A model quantum-mechanical study

Roman F. Nalewajski, Robert E. Wyatt

Journal:

Chemical Physics

Year:

1984

Language:

english

File:

PDF, 995 KB

english, 1984

68

A graph approach to the gradient expansion of density functionals

Pawel M. Kozłowski, Roman F. Nalewajski

Journal:

International Journal of Quantum Chemistry

Year:

1986

Language:

english

File:

PDF, 265 KB

english, 1986

69

Perspectives in Electronic Structure Theory Volume 148 || Coupling Between Electronic and Geometrical Structures

Nalewajski, Roman F.

Year:

2012

Language:

english

File:

PDF, 373 KB

english, 2012

70

Entropy/information bond indices of molecular fragments

Roman F. Nalewajski

Journal:

Journal of Mathematical Chemistry

Year:

2005

Language:

english

File:

PDF, 327 KB

english, 2005

71

On phases and interference of local communications in molecules

Nalewajski, Roman F.

Journal:

Journal of Mathematical Chemistry

Year:

2014

Language:

english

File:

PDF, 425 KB

english, 2014

72

Phase/current information descriptors and equilibrium states in molecules

Nalewajski, Roman F.

Journal:

International Journal of Quantum Chemistry

Year:

2014

Language:

english

File:

PDF, 560 KB

english, 2014

73

Legendre transforms and constrained search constructions of density functionalsa)

Nalewajski, Roman F.

Journal:

The Journal of Chemical Physics

Year:

1983

Language:

english

File:

PDF, 461 KB

english, 1983

74

Understanding Electronic Structure and Chemical Reactivity: Quantum-Information Perspective

Nalewajski, Roman F.

Journal:

Applied Sciences

Year:

2019

Language:

english

File:

PDF, 2.24 MB

english, 2019

75

Geometric separation of the polarization and charge transfer components of charge sensitivities of open molecular systems

Roman F. Nalewajski

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 137 KB

english, 2002

76

Chemical bonds from through-bridgeorbital communications in prototype molecular systems

Roman F. Nalewajski

Journal:

Journal of Mathematical Chemistry

Year:

2011

Language:

english

File:

PDF, 346 KB

english, 2011

77

Complex entropy and resultant information measures

Nalewajski, Roman F.

Journal:

Journal of Mathematical Chemistry

Year:

2016

Language:

english

File:

PDF, 343 KB

english, 2016

78

Applications of the Information Theory to Problems of Molecular Electronic Structure and Chemical Reactivity

Nalewajski, Roman

Journal:

International Journal of Molecular Sciences

Year:

2002

Language:

english

File:

PDF, 283 KB

english, 2002

79

Resultant Information Description of Electronic States and Chemical Processes

Nalewajski, Roman F.

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 1.24 MB

english, 2019

80

Kinetic energy as functional of the correlation hole

Roman F. Nalewajski

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 128 KB

english, 2003

81

Chemical potential (electronegativity) -related quantities in a model multilevel system

Roman F. Nalewajski

Journal:

International Journal of Quantum Chemistry

Year:

1992

Language:

english

File:

PDF, 451 KB

english, 1992

82

Entropy/information descriptors of the chemical bond revisited

Roman F. Nalewajski

Journal:

Journal of Mathematical Chemistry

Year:

2011

Language:

english

File:

PDF, 327 KB

english, 2011

83

Perspectives in Electronic Structure Theory Volume 51 || Basic Concepts and Axioms

Nalewajski, Roman F.

Year:

2012

Language:

english

File:

PDF, 343 KB

english, 2012

84

Perspectives in Electronic Structure Theory || Alternative Perspectives in Chemical Theories

Nalewajski, Roman F.

Year:

2012

Language:

english

File:

PDF, 357 KB

english, 2012

85

Charge sensitivity analysis of oxide catalysts: Oxidation-state dependence of the normal-mode description of V2O5 surface clusters

Roman F. Nalewajski, Jacek Korchowiec

Journal:

Journal of Molecular Catalysis

Year:

1993

Language:

english

File:

PDF, 1.33 MB

english, 1993

86

Hirshfeld analysis of molecular densities: subsystem probabilities and charge sensitivities

Nalewajski, Roman F.

Journal:

Physical Chemistry Chemical Physics

Year:

2002

Language:

english

File:

PDF, 563 KB

english, 2002

87

On entropy-continuity descriptors of molecular equilibrium states

Nalewajski, Roman F.

Journal:

Journal of Mathematical Chemistry

Year:

2016

Language:

english

File:

PDF, 537 KB

english, 2016

88

Density Polarization and Chemical Reactivity

Nalewajski, Roman F., Koniński, Marek

Journal:

Zeitschrift für Naturforschung A

Year:

1987

Language:

english

File:

PDF, 10.52 MB

english, 1987

89

Charge response criteria of chemical reactivity: Fukui function indices and populational reference frames reflecting the interreactant charge coupling

Roman F. Nalewajski

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 587 KB

english, 1997

90

Basic concepts and illustrative applications of the sensitivity analysis of molecular charge distribution

Roman F. Nalewajski, Jacek Korchowiec

Journal:

Journal of Molecular Catalysis

Year:

1989

Language:

english

File:

PDF, 1.40 MB

english, 1989

91

Exploring molecular equilibria using quantum information measures

Nalewajski, Roman F.

Journal:

Annalen der Physik

Year:

2013

Language:

english

File:

PDF, 363 KB

english, 2013

92

[Advances in Quantum Chemistry] Volume 56 || Chapter 5 Multiple, Localized, and Delocalized/Conjugated Bonds in the Orbital Communication Theory of Molecular Systems

Nalewajski, Roman F.

Year:

2009

Language:

english

File:

PDF, 538 KB

english, 2009

93

Information theoretic approach to molecular and reactive systems

Nalewajski, Roman F., ??witka, El??bieta

Journal:

Physical Chemistry Chemical Physics

Year:

2002

Language:

english

File:

PDF, 259 KB

english, 2002

94

Correlations between average atomic numbers and spectroscopic constants of diatomic molecules

Nalewajski, Roman F., Thakkar, Ajit J.

Journal:

Journal of Physical Chemistry

Year:

1983

Language:

english

File:

PDF, 656 KB

english, 1983

95

Phase Equalization, Charge Transfer, Information Flows and Electron Communications in DonorâAcceptor Systems

Nalewajski, Roman F.

Journal:

Applied Sciences

Year:

2020

File:

PDF, 779 KB

2020

96

Normal (decoupled) representation of electronegativity equalization equations in a molecule

Roman F. Nalewajski

Journal:

International Journal of Quantum Chemistry

Year:

1991

Language:

english

File:

PDF, 933 KB

english, 1991

97

On the implicit bond-dependency origins of bridge interactions

Roman F. Nalewajski, Piotr Gurdek

Journal:

Journal of Mathematical Chemistry

Year:

2011

Language:

english

File:

PDF, 189 KB

english, 2011

98

On entropy/information continuity in molecular electronic states

Nalewajski, Roman F.

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 676 KB

english, 2015

99

Equidensity orbitals in resultant-information description of electronic states

Nalewajski, Roman F.

Journal:

Theoretica Chimica Acta

Year:

2019

File:

PDF, 2.02 MB

2019

100

Collisional perturbation of quantum regular and irregular intramolecular states: State-to-state study of a model

Roman F. Nalewajski, Robert E. Wyatt

Journal:

Chemical Physics

Year:

1984

Language:

english

File:

PDF, 1.74 MB

english, 1984

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