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1

Symmetry Laws Improve Electronegativity Equalization by Orders of Magnitude and Call for a Paradigm Shift in Conceptual Density Functional Theory

von Szentpály, László

Journal:

Journal of Physical Chemistry A

Année:

2015

Langue:

english

Fichier:

PDF, 423 KB

english, 2015

2

Pseudopotential calculations for alkaline-earth atoms

Fuentealba, P, Szentpaly, L von, Preuss, H, Stoll, H

Journal:

Journal of Physics B Atomic and Molecular Physics

Année:

1985

Langue:

english

Fichier:

PDF, 624 KB

english, 1985

3

Correspondence on “Core Electron Topologies in Chemical Compounds: Case Study of Carbon versus Silicon”

von Szentpály, László, Schwarz, W. H. Eugen, Stoll, Hermann, Werner, Hans‐Joachim

Journal:

Angewandte Chemie

Année:

2019

Langue:

english

Fichier:

PDF, 1.29 MB

english, 2019

4

Modeling the charge dependence of total energy and its relevance to electrophilicity

László Von Szentpály

Journal:

International Journal of Quantum Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 358 KB

english, 2000

5

“Metallic reflectance” in molecular crystals

H.J. Hesse, W. Fuhs, G. Weiser, L. Von Szentpaly

Journal:

Chemical Physics Letters

Année:

1976

Langue:

english

Fichier:

PDF, 572 KB

english, 1976

6

Electrophilic aromatic substitution: a free-electron approach

László Von Szentpály

Journal:

Chemical Physics Letters

Année:

1981

Langue:

english

Fichier:

PDF, 466 KB

english, 1981

7

Pseudopotential calculations on Rb+2, Cs+2, RbH+, CsH+ and the mixed alkali dimer ions

László von Szentpály, Patricio Fuentealba, Heinzwerner Preuss, Hermann Stoll

Journal:

Chemical Physics Letters

Année:

1982

Langue:

english

Fichier:

PDF, 341 KB

english, 1982

8

Potential curves for the alkali dimers and their cations: A new spectroscopic rule and its predictions

László Von Szentpály

Journal:

Chemical Physics Letters

Année:

1982

Langue:

english

Fichier:

PDF, 294 KB

english, 1982

9

Pseudopotential calculations on Rb+2, Cs+2, RbH+, CsH+ and the mixed alkali dimer ions

L. von Szentpály, P. Fuentealba, H. Preuss, H. Stoll

Journal:

Chemical Physics Letters

Année:

1983

Langue:

english

Fichier:

PDF, 56 KB

english, 1983

10

Valence states and a universal potential energy curve for covalent and ionic bonds

László von Szentpály

Journal:

Chemical Physics Letters

Année:

1995

Langue:

english

Fichier:

PDF, 425 KB

english, 1995

11

Inorganic and biological ti-electron systems computed with a pocket calculator

Laszlo von Szentpaly

Journal:

Journal of Molecular Structure

Année:

1980

Langue:

english

Fichier:

PDF, 329 KB

english, 1980

12

Experimental and theoretical dipole moments of purines in their ground and lowest excited singlet states

Jean-Jacques Aaron, Mame Diabou Gaye, Cyril Párkányi, Nam Sook Cho, László Von Szentpály

Journal:

Journal of Molecular Structure

Année:

1987

Langue:

english

Fichier:

PDF, 997 KB

english, 1987

13

Which double-octet ABC molecules are bent? CI calculations on CaF2, and a softness criterion to predict bending

László von Szentpály, Peter Schwerdtfeger

Journal:

Chemical Physics Letters

Année:

1990

Langue:

english

Fichier:

PDF, 486 KB

english, 1990

14

Directional Dispersion of an Exciton Polariton in a Pentamethinium Cyanine Dye

H. J. Hesse, W. Fuhs, G. Weiser, L. Von Szentpaly

Journal:

physica status solidi (b)

Année:

1976

Langue:

english

Fichier:

PDF, 657 KB

english, 1976

15

Modeling intercalated PAH metabolites: Explanation for the bay region methyl effect

László Von Szentpály, Igor L. Shamovsky

Journal:

International Journal of Quantum Chemistry

Année:

1995

Langue:

english

Fichier:

PDF, 699 KB

english, 1995

16

Correlation of free-electron molecular orbital energies with π ionization energies of aromatic hydrocarbons

László von Szentpály

Journal:

Chemical Physics Letters

Année:

1979

Langue:

english

Fichier:

PDF, 491 KB

english, 1979

17

Reply to “Comment on 'Ruling Out Any Electrophilicity Equalization Principle'”

von Szentpály, László

Journal:

Journal of Physical Chemistry A

Année:

2012

Langue:

english

Fichier:

PDF, 224 KB

english, 2012

18

Pseudopotential and multiple scattering xα calculations of nuclear quadrupole coupling constants and other properties of diatomic halogen molecules and their monoanions and monocations

Graham A. Bowmaker, Peter Schwerdtfeger, László Von Szentpály

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1989

Langue:

english

Fichier:

PDF, 1011 KB

english, 1989

19

Free electron PMO:F-omega model with variable electronegativity and self-interaction correction: application to ionic reaction intermediates

László von Szentpály

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1989

Langue:

english

Fichier:

PDF, 1.38 MB

english, 1989

20

Studies on electronegativity equalization: Part 1. Consistent diatomic partial charges

László Von Szentpály

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1991

Langue:

english

Fichier:

PDF, 739 KB

english, 1991

21

A “slow-cooling” Monte Carlo conformational space study of 18-crown-6 and its alkali metal cation complexes

László von Szentpály, Igor L. Shamovsky, Veronica V. Nefedova, Vladimir E. Zubkus

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1994

Langue:

english

Fichier:

PDF, 1.43 MB

english, 1994

22

Consistent point-charges at the 18-crown-6 atoms from correlated ab initio calculations

László von Szentpály, Igor L. Shamovsky

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1994

Langue:

english

Fichier:

PDF, 1.01 MB

english, 1994

23

Universal relation between spectroscopic constants: a chaotic/fractal regime in anharmonicities

G.R. Freeman, N.H. March, L. von Szentpály

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1997

Langue:

english

Fichier:

PDF, 214 KB

english, 1997

24

A proper account of core-polarization with pseudopotentials: single valence-electron alkali compounds

Patricio Fuentealba, Heinzwerner Preuss, Hermann Stoll, László Von Szentpály

Journal:

Chemical Physics Letters

Année:

1982

Langue:

english

Fichier:

PDF, 289 KB

english, 1982

25

Dipole moments of indoles in their ground and the first excited singlet states

Cyril Párkányi, Subba Rao Oruganti, Abdou O. Abdelhamid, Laszló Von Szentpály, Babacar Ngom, Jean-Jacques Aaron

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1986

Langue:

english

Fichier:

PDF, 722 KB

english, 1986

26

The MCS model of chemical initiation of cancer: ppp calculations on methylated and N-heteroaromatic polycycles

László von Szentpály, Cyril Párkányi

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1987

Langue:

english

Fichier:

PDF, 959 KB

english, 1987

27

Born−Haber−Fajans Cycle Generalized: Linear Energy Relation between Molecules, Crystals, and Metals

Glasser, Leslie, von Szentpály, László

Journal:

Journal of the American Chemical Society

Année:

2006

Langue:

english

Fichier:

PDF, 112 KB

english, 2006

28

On the reliability of semi-empirical pseudopotentials: simulation of Hartree-Fock and Dirac-Fock results

Fuentealba, P, Stoll, H, Szentpaly, L von, Schwerdtfeger, P, Preuss, H

Journal:

Journal of Physics B Atomic and Molecular Physics

Année:

1983

Langue:

english

Fichier:

PDF, 381 KB

english, 1983

29

Valence State Atoms in Molecules. 5. Universal Scaling of the Inner Branch of Fifty RKR Potential Energy Curves. Comparison of the Valence State, Morse, and Rydberg Curves

Gardner, Devon O. Niel, von Szentpály, László

Journal:

Journal of Physical Chemistry A

Année:

1999

Langue:

english

Fichier:

PDF, 111 KB

english, 1999

30

Full ab Initio Conformational Spectrum of α,α‘-Diaminoacetone

von Szentpály, László, Shamovsky, Igor L., Ghosh, Ratna, Dakkouri, Marwan

Journal:

Journal of Physical Chemistry A

Année:

1997

Langue:

english

Fichier:

PDF, 162 KB

english, 1997

31

Hard Bends Soft: Bond Angle and Bending Force Constant Predictions for Dihalides, Dihydrides, and Dilithides of Groups 2 and 12

von Szentpály, László

Journal:

Journal of Physical Chemistry A

Année:

2002

Langue:

english

Fichier:

PDF, 80 KB

english, 2002

32

Valence States in Molecules. 3. Transferable Vibrational Force Constants from Homonuclear Data

von Szentpály, László

Journal:

Journal of Physical Chemistry A

Année:

1998

Langue:

english

Fichier:

PDF, 46 KB

english, 1998

33

Carcinogenesis by polycyclic aromatic hydrocarbons: a multilinear regression on new type PMO indexes

Von Szentpaly, Laszlo

Journal:

Journal of the American Chemical Society

Année:

1984

Langue:

english

Fichier:

PDF, 961 KB

english, 1984

34

Atom-Based Thermochemistry: Crystal Atomization and Sublimation Enthalpies in Linear Relationships to Molecular Atomization Enthalpy

von Szentpály, László

Journal:

Journal of the American Chemical Society

Année:

2008

Langue:

english

Fichier:

PDF, 911 KB

english, 2008

35

Chemical Potential of Molecules Contrasted to Averaged Atomic Electronegativities: Alarming Differences and Their Theoretical Rationalization

Datta, Dipankar, Shee, Nirmal K., von Szentpály, László

Journal:

Journal of Physical Chemistry A

Année:

2013

Langue:

english

Fichier:

PDF, 319 KB

english, 2013

36

Valence-State Atoms in Molecules. 7. Influence of Polarization and Bond-Charge on Spectroscopic Constants of Diatomic Molecules

Donald, Kelling J., Mulder, Willem H., von Szentpály, László

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 114 KB

english, 2004

37

Valence-State Atoms in Molecules. 6. Universal Ionic−Covalent Potential Energy Curves

von Szentpály, László, Gardner, Devon O. Niel

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 240 KB

english, 2001

38

[Theoretical and Computational Chemistry] Theoretical Organic Chemistry Volume 5 || Polycyclic aromatic hydrocarbon carcinogenicity: Theoretical modelling and experimental facts

Szentpály, László von

Année:

1998

Langue:

english

Fichier:

PDF, 2.64 MB

english, 1998

39

Solvent Effects upon the Electronic Absorption and Fluorescence Spectra of Pteridines and Riboflavin and Their Ground and First Excited Singlet State Dipole Moments

Aaron, J.-J., Gaye, M. D., Párkányi, C., Boniface, C., Bieze, T. W. N, Atik, S. S., Raghu Veer, K. S., Szentpály, L. von, Ghosh, R.

Journal:

Année:

1991

Langue:

english

Fichier:

PDF, 5.59 MB

english, 1991

40

Comment on “A new equation based on ionization energies and electron affinities of atoms for calculating of group electronegativity” by S. Kaya and C. Kaya [Comput. Theoret. Chem. 1052 (2015) 42–46]

Szentpály, László von

Journal:

Computational and Theoretical Chemistry

Année:

2016

Langue:

english

Fichier:

PDF, 486 KB

english, 2016

41

ChemInform Abstract: Experimental and Theoretical Dipole Moments of Purines in Their Ground and Lowest Excited Singlet States.

AARON, J.-J., GAYE, M. D., PARKANYI, C., CHOU, N. S., VON SZENTPALY, L.

Journal:

Année:

1987

Fichier:

PDF, 120 KB

1987

42

ChemInform Abstract: The MCS Model of Chemical Initiation of Cancer: PPP Calculations on Methylated and N-Heteroaromatic Polycycles

VON SZENTPALY, L., PARKANYI, C.

Journal:

Année:

1987

Fichier:

PDF, 108 KB

1987

43

Hardness maximization or equalization? New insights and quantitative relations between hardness increase and bond dissociation energy

László von Szentpály

Journal:

Journal of Molecular Modeling

Année:

2017

Langue:

english

Fichier:

PDF, 2.07 MB

english, 2017

44

Eliminating symmetry problems in electronegativity equalization and correcting self-interaction errors in conceptual DFT

von Szentpály, László

Journal:

Journal of Computational Chemistry

Année:

2018

Fichier:

PDF, 2.02 MB

2018

45

Eliminating symmetry problems in electronegativity equalization and correcting self-interaction errors in conceptual DFT

von Szentpály, László

Journal:

Journal of Computational Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 2.02 MB

english, 2018

46

Correspondence on “Core Electron Topologies in Chemical Compounds: Case Study of Carbon versus Silicon”

von Szentpály, László, Schwarz, W. H. Eugen, Stoll, Hermann, Werner, Hans-Joachim

Journal:

Angewandte Chemie International Edition

Année:

2019

Langue:

english

Fichier:

PDF, 1014 KB

english, 2019

47

ChemInform Abstract: CARCINOGENESIS BY POLYCYCLIC AROMATIC HYDROCARBONS: A MULTILINEAR REGRESSION ON NEW TYPE PMO INDEXES

VON SZENTPALY, L.

Journal:

Chemischer Informationsdienst

Année:

1985

Fichier:

PDF, 100 KB

1985

48

ChemInform Abstract: Dipole Moments of Indoles in Their Ground and the First Excited Singlet States.

PARKANYI, C., ORUGANTI, S. R., ABDELHAMID, A. O., VON SZENTPALY, L., NGOM, B., AARON, J.-J.

Journal:

Chemischer Informationsdienst

Année:

1986

Fichier:

PDF, 101 KB

1986