Nalewajski, Roman F.: search on Z-Library

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1

What Is an Atom in a Molecule?

Parr, Robert G., Ayers, Paul W., Nalewajski, Roman F.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 25 KB

english, 2005

2

On molecular similarity in communication theory of the chemical bond

Roman F. Nalewajski

Journal:

Journal of Mathematical Chemistry

Year:

2009

Language:

english

File:

PDF, 446 KB

english, 2009

3

Information equilibria, subsystem entanglement, and dynamics of the overall entropic descriptors of molecular electronic structure

Nalewajski, Roman F.

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 2.10 MB

english, 2018

4

Use of Fisher information in quantum chemistry

Roman F. Nalewajski

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 333 KB

english, 2008

5

Use of the virial theorem in construction of potential energy functions for diatomic molecules. 3. Improved potentials from the normalized kinetic field functions

Nalewajski, Roman F.

Journal:

Journal of Physical Chemistry

Year:

1978

Language:

english

File:

PDF, 1.18 MB

english, 1978

6

On phase/current components of entropy/information descriptors of molecular states

Nalewajski, Roman F.

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 229 KB

english, 2014

7

Manifestations of Pauli exclusion principle in communication-theory of the chemical bond

Roman F. Nalewajski

Journal:

Journal of Mathematical Chemistry

Year:

2009

Language:

english

File:

PDF, 451 KB

english, 2009

8

Electrostatic effects in interactions between hard (soft) acids and bases

Nalewajski, Roman F.

Journal:

Journal of the American Chemical Society

Year:

1984

Language:

english

File:

PDF, 271 KB

english, 1984

9

Normalized kinetic field potentials for atom-diatom reactions. Three-dimensional surfaces from the relaxed bond energy-bond order model

Nalewajski, Roman F., Pastewski, Roman

Journal:

Journal of Physical Chemistry

Year:

1981

Language:

english

File:

PDF, 1.20 MB

english, 1981

10

Molecular hardness and softness parameters and their use in chemistry

Roman F. Nalewajski, Jacek Korchowiec, Zhongxiang Zhou

Journal:

International Journal of Quantum Chemistry

Year:

1988

Language:

english

File:

PDF, 859 KB

english, 1988

11

Use of charge sensitivity analysis in diagnosing chemisorption clusters: Minimum-energy coordinate and Fukui function study of model toluene–[V2O5] systems

Roman F. Nalewajski, Artur Michalak

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 702 KB

english, 1995

12

Internal and external eigenvalue problems of Hermitian operators and their use in electronic structure theory

Roman F. Nalewajski

Journal:

Journal of Mathematical Chemistry

Year:

2008

Language:

english

File:

PDF, 236 KB

english, 2008

13

Separation of energies of the direct (through-space) and indirect (through-bridge) interactions in SCF LCAO MO theory

Roman F. Nalewajski

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 764 KB

english, 2012

14

Information distance approach to Hammond postulate

Roman F. Nalewajski, Elżbieta Broniatowska

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 209 KB

english, 2003

15

Entropy/information indices of the “stockholder” atoms-in-molecules

Roman F. Nalewajski, Elżbieta Broniatowska

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 205 KB

english, 2005

16

Orbitally resolved charge sensitivity analysis: Basic concepts and relations

Roman F. Nalewajski, Janusz Mrozek

Journal:

International Journal of Quantum Chemistry

Year:

1992

Language:

english

File:

PDF, 997 KB

english, 1992

17

On interference of orbital communications in molecular systems

Roman F. Nalewajski

Journal:

Journal of Mathematical Chemistry

Year:

2011

Language:

english

File:

PDF, 273 KB

english, 2011

18

Perspectives in Electronic Structure Theory Volume 51 ||

Nalewajski, Roman F.

Year:

2012

Language:

english

File:

PDF, 83 KB

english, 2012

19

Perspectives in Electronic Structure Theory Volume 51 || Density Functional Theory

Nalewajski, Roman F.

Year:

2012

Language:

english

File:

PDF, 1.43 MB

english, 2012

20

Communications in molecules: local andmulti-configuration channels and their entropic descriptors of bond multiplicity and composition

Nalewajski, Roman F.

Journal:

Journal of Mathematical Chemistry

Year:

2014

Language:

english

File:

PDF, 448 KB

english, 2014

21

Internal density functional theory of molecular systems

Nalewajski, Roman F.

Journal:

The Journal of Chemical Physics

Year:

1984

Language:

english

File:

PDF, 1.33 MB

english, 1984

22

Resultant entropy/information, phase/entropy continuity and bond multiplicities in degenerate electronic states

Nalewajski, Roman F.

Journal:

Journal of Mathematical Chemistry

Year:

2015

Language:

english

File:

PDF, 559 KB

english, 2015

23

Role of electronic kinetic energy and resultant gradient information in chemical reactivity

Nalewajski, Roman F.

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 4.25 MB

english, 2019

24

On the fues potential and its improvement

Roman F. Nalewajski

Journal:

Chemical Physics

Year:

1977

Language:

english

File:

PDF, 594 KB

english, 1977

25

Qualitative charge stability and Fukui function analysis of a model system with implications for chemical reactivity

Roman F. Nalewajski

Journal:

Journal of Molecular Catalysis

Year:

1993

Language:

english

File:

PDF, 758 KB

english, 1993

26

Entropic bond-descriptors of molecular information systems in local resolution

Roman F. Nalewajski

Journal:

Journal of Mathematical Chemistry

Year:

2008

Language:

english

File:

PDF, 429 KB

english, 2008

27

Entropy descriptors of the chemical bond in information theory. I. Basic concepts and relations

Nalewajski, Roman F.

Journal:

Molecular Physics

Year:

2004

Language:

english

File:

PDF, 258 KB

english, 2004

28

Coupling relations between molecular electronic and geometrical degrees of freedom in density functional theory and charge sensitivity analysis

Roman F. Nalewajski

Journal:

Computers & Chemistry

Year:

2000

Language:

english

File:

PDF, 177 KB

english, 2000

29

Sensitivity analysis of charge transfer systems: In situ quantities, intersecting state model and its implications

Roman F. Nalewajski

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 1.41 MB

english, 1994

30

Modified valence indices from the two-particle density matrix

Roman F. Nalewajski, Janusz Mrozek

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 724 KB

english, 1994

31

Entropic Measures of Bond Multiplicity from the Information Theory

Nalewajski, Roman F.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 124 KB

english, 2000

32

Electron-Following Mapping Transformations from the Electronegativity Equalization Principle

Nalewajski, Roman F., Sikora, Olga

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 127 KB

english, 2000

33

A coupling between the equilibrium state variables of open molecular and reactive systems

Nalewajski, Roman F.

Journal:

Physical Chemistry Chemical Physics

Year:

1999

Language:

english

File:

PDF, 229 KB

english, 1999

34

Integral constraint on the density functional for nonadditive kinetic energy in Kohn–Sham theory for subsystems

Roman F. Nalewajski

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 269 KB

english, 2000

35

Perspectives in Electronic Structure Theory || Bonded Atoms from Information Theory

Nalewajski, Roman F.

Year:

2012

Language:

english

File:

PDF, 633 KB

english, 2012

36

On Temporal Evolution of Information-Theoretic Descriptors of Molecular Electronic Structure

Nalewajski, Roman F

Journal:

Structural Chemistry & Crystallography Communication

Year:

2018

Language:

english

File:

PDF, 417 KB

english, 2018

37

Information-Theoretic Descriptors of Molecular States and Electronic Communications between Reactants

Nalewajski, Roman F.

Journal:

Year:

2020

File:

PDF, 338 KB

2020

38

Information principles in the theory of electronic structure

Roman F Nalewajski

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 118 KB

english, 2003

39

Atoms-in-molecules from the Stockholder Partition of the Molecular Two-electron Distribution

Roman F. Nalewajski, Elżbieta Broniatowska

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2007

Language:

english

File:

PDF, 707 KB

english, 2007

40

Entropy/information coupling between orbital-communications in molecular subsystems

Roman F. Nalewajski

Journal:

Journal of Mathematical Chemistry

Year:

2010

Language:

english

File:

PDF, 1.30 MB

english, 2010

41

Basis set dependence of molecular information channels and their entropic bond descriptors

Nalewajski, Roman F., Szczepanik, Dariusz, Mrozek, Janusz

Journal:

Journal of Mathematical Chemistry

Year:

2012

Language:

english

File:

PDF, 306 KB

english, 2012

42

Perspectives in Electronic Structure Theory Volume 96 || Orbital Communication Theory of the Chemical Bond

Nalewajski, Roman F.

Year:

2012

Language:

english

File:

PDF, 1.22 MB

english, 2012

43

Perspectives in Electronic Structure Theory Volume 37 || Schrödinger Equations from Information Principles

Nalewajski, Roman F.

Year:

2012

Language:

english

File:

PDF, 160 KB

english, 2012

44

Electron Localization Function as Information Measure

Nalewajski, Roman F., Köster, Andreas M., Escalante, Sigfrido

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 279 KB

english, 2005

45

Onphase-equilibria in molecules

Nalewajski, Roman F.

Journal:

Journal of Mathematical Chemistry

Year:

2014

Language:

english

File:

PDF, 316 KB

english, 2014

46

Entropy descriptors of the chemical bond in information theory. II. Applications to simple orbital models

Nalewajski, Roman F.

Journal:

Molecular Physics

Year:

2004

Language:

english

File:

PDF, 319 KB

english, 2004

47

On probability flow descriptors in position and momentum spaces

Nalewajski, Roman F.

Journal:

Journal of Mathematical Chemistry

Year:

2015

Language:

english

File:

PDF, 480 KB

english, 2015

48

Some implications of the virial theorem for molecular force fields

Roman F. Nalewajski

Journal:

Chemical Physics Letters

Year:

1978

Language:

english

File:

PDF, 242 KB

english, 1978

49

Information principles in the loge theory

Roman F. Nalewajski

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 204 KB

english, 2003

50

Perspectives in Electronic Structure Theory Volume 51 || Mathematical Apparatus

Nalewajski, Roman F.

Year:

2012

Language:

english

File:

PDF, 233 KB

english, 2012

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