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1

Colour Polymorphism of a Bis(quinoxaline) Compound

Éva Csikós, György G. Ferenczy, János G. Ángyán, Zsolt Böcskei, Kálmán Simon, Csaba Gönczi, István Hermecz, István Hermecz

Journal:

European Journal of Organic Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 298 KB

english, 1999

2

Correlation Energy Expressions from the Adiabatic-Connection Fluctuation–Dissipation Theorem Approach

Ángyán, János G., Liu, Ru-Fen, Toulouse, Julien, Jansen, Georg

Journal:

Journal of Chemical Theory and Computation

Année:

2011

Langue:

english

Fichier:

PDF, 3.35 MB

english, 2011

3

Covalent Bond Orders and Atomic Valence Indices in the Topological Theory of Atoms in Molecules

Angyan, Janos G., Loos, Michel, Mayer, Istvan

Journal:

Journal of Physical Chemistry

Année:

1994

Langue:

english

Fichier:

PDF, 573 KB

english, 1994

4

Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning

Bučko, Tomáš, Lebègue, Sébastien, Ángyán, János G., Hafner, Jürgen

Journal:

The Journal of Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 1.07 MB

english, 2014

5

Relationships between charge density response functions, exchange holes and localized orbitals

Mussard, Bastien, Ángyán, János G.

Journal:

Computational and Theoretical Chemistry

Année:

2015

Langue:

english

Fichier:

PDF, 812 KB

english, 2015

6

Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation

Bučko, Tomáš, Lebègue, Sébastien, Gould, Tim, Ángyán, János G

Journal:

Journal of Physics Condensed Matter

Année:

2016

Langue:

english

Fichier:

PDF, 782 KB

english, 2016

7

Mixed quantum—classical calculations on the water molecule in liquid phase: Influence of a polarizable environment on electronic properties

Georg Jansen, François Colonna, János G. Ángyán

Journal:

International Journal of Quantum Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 1.29 MB

english, 1996

8

Continuing Challenges in the Parametrization of Intermolecular Force Fields. Towards an Accurate Description of Electrostatic and Induction Terms

Christophe Chipot, Janos G. Angyan

Journal:

Année:

2005

Fichier:

PDF, 8 KB

2005

9

Theoretical CD spectrum calculations of the crown-ether aralkyl-ammonium salt complex

Armand Lázár, János G. Ángyán, Miklós Hollósi, Péter Huszthy, Péter R. Surján

Journal:

Année:

2002

Langue:

english

Fichier:

PDF, 197 KB

english, 2002

10

OPEP: A tool for the optimal partitioning of electric properties

János G. Ángyán, Christophe Chipot, François Dehez, Christof Hättig, Georg Jansen, Claude Millot

Journal:

Journal of Computational Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 206 KB

english, 2003

11

Intra- and intermolecular interactions in crystals of polar molecules. A study by the mixed quantum mechanical/molecular mechanical SCMP-NDDO method

György G. Ferenczy, János G. Ángyán

Journal:

Journal of Computational Chemistry

Année:

2001

Langue:

english

Fichier:

PDF, 180 KB

english, 2001

12

Critical analysis of electric field modeling: Formamide

François Colonna, Earl Evleth, János G. Ángyán

Journal:

Journal of Computational Chemistry

Année:

1992

Langue:

english

Fichier:

PDF, 1.09 MB

english, 1992

13

Are direct reaction field methods appropriate for describing dispersion interactions?

János G. Ángyán, Georg Jansen

Journal:

Chemical Physics Letters

Année:

1990

Langue:

english

Fichier:

PDF, 458 KB

english, 1990

14

Analytical first and second energy derivatives in the polarization model

János G. Ángyán, François Colonna-Cesari, Orlando Tapia

Journal:

Chemical Physics Letters

Année:

1990

Langue:

english

Fichier:

PDF, 689 KB

english, 1990

15

Reaction field factors for a multipole distribution in a cavity surrounded by a continuum

Valérie Dillet, Daniel Rinaldi, János G. Ángyán, Jean-Louis Rivail

Journal:

Chemical Physics Letters

Année:

1993

Langue:

english

Fichier:

PDF, 388 KB

english, 1993

16

The reliability of the point charge model representing intermolecular effects in ab initio calculations

Péter Surján, János G. Ángyán

Journal:

Chemical Physics Letters

Année:

1994

Langue:

english

Fichier:

PDF, 667 KB

english, 1994

17

Distributed polarizabilities using the topological theory of atoms in molecules

János G. Ángyán, Georg Jansen, Michel Loss, Christof Hättig, Bernd A. Heß

Journal:

Chemical Physics Letters

Année:

1994

Langue:

english

Fichier:

PDF, 599 KB

english, 1994

18

Choosing between alternative MP2 algorithms in the self-consistent reaction field theory of solvent effects

János G. Ángyán

Journal:

Chemical Physics Letters

Année:

1995

Langue:

english

Fichier:

PDF, 531 KB

english, 1995

19

Ab initio and DFT investigations of intramolecular hydrogen bonding in 1,2-ethanediol

Gábor I. Csonka, Nguyen Anh, János Ángyán, Imre G. Csizmadia

Journal:

Chemical Physics Letters

Année:

1995

Langue:

english

Fichier:

PDF, 401 KB

english, 1995

20

OSIPE — a tool for scientific programming in FORTRAN

François Colonna, Luc-Henri Jolly, Raymond A. Poirier, János G. Ángyán, Georg Jansen

Journal:

Computer Physics Communications

Année:

1994

Langue:

english

Fichier:

PDF, 1.77 MB

english, 1994

21

Comparison of protein electrostatic potential along the catalytic triad of serine proteinases

János Angyan, Gábor Náray-Szabó

Journal:

Journal of Theoretical Biology

Année:

1983

Langue:

english

Fichier:

PDF, 454 KB

english, 1983

22

Hybrid functional with separated range

Iann C. Gerber, János G. Ángyán

Journal:

Chemical Physics Letters

Année:

2005

Langue:

english

Fichier:

PDF, 157 KB

english, 2005

23

Potential curves for alkaline-earth dimers by density functional theory with long-range correlation corrections

Iann C. Gerber, János G. Ángyán

Journal:

Chemical Physics Letters

Année:

2005

Langue:

english

Fichier:

PDF, 153 KB

english, 2005

24

Proton exchange of small hydrocarbons over acidic chabazite: Ab initio study of entropic effects

Tomáš Bučko, Lubomir Benco, Jürgen Hafner, János G. Ángyán

Journal:

Journal of Catalysis

Année:

2007

Langue:

english

Fichier:

PDF, 830 KB

english, 2007

25

Fast and accurate determination of induction energies: reduction of topologically distributed polarizability models

François Dehez, Christophe Chipot, Claude Millot, János G Ángyán

Journal:

Chemical Physics Letters

Année:

2001

Langue:

english

Fichier:

PDF, 193 KB

english, 2001

26

Approximate electrostatic interaction operator for QM/MM calculations

Nicolas Ferré, János G. Ángyán

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 172 KB

english, 2002

27

Covalent bond orders and atomic valences from correlated wavefunctions

János G. Ángyán, Edina Rosta, Péter R. Surján

Journal:

Chemical Physics Letters

Année:

1999

Langue:

english

Fichier:

PDF, 144 KB

english, 1999

28

Molecular electrostatic fields from bond fragments

Péter Nagy, János G. Ángyán, Gábor Náray-Szabó, Gustav Peinel

Journal:

International Journal of Quantum Chemistry

Année:

1987

Langue:

english

Fichier:

PDF, 576 KB

english, 1987

29

Computational chemistry on a PC

Gábor Náray-Szabó, János G. Ángyán, Péter R. Surján, Zsolt Szalóczy, Klára Ösapay, István Kövesdi, István Kolossváry

Journal:

International Journal of Quantum Chemistry

Année:

1990

Langue:

english

Fichier:

PDF, 495 KB

english, 1990

30

Rayleigh–Schrödinger perturbation theory for nonlinear Schrödinger equations with linear perturbation

János G. Ángyán

Journal:

International Journal of Quantum Chemistry

Année:

1993

Langue:

english

Fichier:

PDF, 667 KB

english, 1993

31

A comprehensive approach to molecular charge density models: From distributed multipoles to fitted atomic charges

János G. Ángyán, Christophe Chipot

Journal:

International Journal of Quantum Chemistry

Année:

1994

Langue:

english

Fichier:

PDF, 1.05 MB

english, 1994

32

Bond orbital approach for optical rotatory strength calculations

János Ángyán, Péter R. Surján

Journal:

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

Année:

1983

Langue:

english

Fichier:

PDF, 586 KB

english, 1983

33

Effect of hydration on the FH... NH3proton transfer reaction: Comparison of some quantum chemical approximations

János Ángyán, Gábor Náray-Szabó

Journal:

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

Année:

1983

Langue:

english

Fichier:

PDF, 150 KB

english, 1983

34

Common theoretical framework for quantum chemical solvent effect theories

János G. Ángyán

Journal:

Journal of Mathematical Chemistry

Année:

1992

Langue:

english

Fichier:

PDF, 3.06 MB

english, 1992

35

Preface to the ChemBond issue

János Ángyán, Bernard Silvi

Journal:

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

Année:

2001

Langue:

english

Fichier:

PDF, 37 KB

english, 2001

36

Chemical building blocks in quantum chemical calculations. Perspective on “The density matrix in many-electron quantum mechanics I. Generalized product functions. Factorization and physical interpretation of the density matrices”

János G. Ángyán

Journal:

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

Année:

2000

Langue:

english

Fichier:

PDF, 87 KB

english, 2000

37

Wigner’s (2n

János G. Ángyán

Journal:

Journal of Mathematical Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 158 KB

english, 2009

38

Protein electrostatics on personal computers

György G. Ferenczy, János G. Ángyán, Tibor Koritsánszky, Jenö Nagy, Gábor Náray-Szabó

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1992

Langue:

english

Fichier:

PDF, 631 KB

english, 1992

39

Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study

Tomáš Bučko, Lubomir Benco, Jürgen Hafner, János G. Ángyán

Journal:

Journal of Catalysis

Année:

2011

Langue:

english

Fichier:

PDF, 800 KB

english, 2011

40

The origin of the problems with the PM3 core repulsion function

Gábor I. Csonka, János G. Ángyán

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1997

Langue:

english

Fichier:

PDF, 563 KB

english, 1997

41

Calculation of electrostatic potentials and fields inside zeolite cavities

Ángyán, János G., Ferenczy, György, Nagy, Péter, Náray-Szabó, Gábor

Journal:

Collection of Czechoslovak Chemical Communications

Année:

1988

Langue:

english

Fichier:

PDF, 669 KB

english, 1988

42

van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections

Ángyán, János, Gerber, Iann, Savin, Andreas, Toulouse, Julien

Journal:

Physical Review A

Année:

2005

Langue:

english

Fichier:

PDF, 215 KB

english, 2005

43

Exercise-induced slow waves in the EEG of cats

Lajos Ángyán, János Czopf

Journal:

Physiology & Behavior

Année:

1998

Langue:

english

Fichier:

PDF, 186 KB

english, 1998

44

Charge Density Analysis and Topological Properties of Hal 3 -Synthons and Their Comparison with Competing Hydrogen Bonds

Brezgunova, Mariya E., Aubert, Emmanuel, Dahaoui, Slimane, Fertey, Pierre, Lebègue, Sébastien, Jelsch, Christian, Ángyán, János G., Espinosa, Enrique

Journal:

Crystal Growth & Design

Année:

2012

Langue:

english

Fichier:

PDF, 864 KB

english, 2012

45

Perturbation theory for nonlinear time-independent Schrödinger equations

Surján, Péter R., Ángyán, János

Journal:

Physical Review A

Année:

1983

Langue:

english

Fichier:

PDF, 166 KB

english, 1983

46

Charge density reconstitution from approximate exchange-correlation holes

Gori-Giorgi, Paola, Ángyán, János G., Savin, Andreas

Journal:

Canadian Journal of Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 140 KB

english, 2009

47

Intermolecular interaction energies by topologically partitioned electric properties II. Dispersion energies in one-centre and multicentre multipole expansions

HATTIG, By CHRISTOF, JANSEN, GEORG, HESS, BERND A., ANGYAN, JANOS G.

Journal:

Molecular Physics

Année:

1997

Langue:

english

Fichier:

PDF, 408 KB

english, 1997

48

Chalcogen Bonding: Experimental and Theoretical Determinations from Electron Density Analysis. Geometrical Preferences Driven by Electrophilic–Nucleophilic Interactions

Brezgunova, Mariya E., Lieffrig, Julien, Aubert, Emmanuel, Dahaoui, Slimane, Fertey, Pierre, Lebègue, Sébastien, Ángyán, János G., Fourmigué, Marc, Espinosa, Enrique

Journal:

Crystal Growth & Design

Année:

2013

Langue:

english

Fichier:

PDF, 423 KB

english, 2013

49

Periodic Projector Augmented Wave Density Functional Calculations on the Hexachlorobenzene Crystal and Comparison with the Experimental Multipolar Charge Density Model

Aubert, Emmanuel, Lebègue, Sébastien, Marsman, Martijn, Bui, Thai Thanh Thu, Jelsch, Christian, Dahaoui, Slimane, Espinosa, Enrique, Ángyán, János G.

Journal:

Journal of Physical Chemistry A

Année:

2011

Langue:

english

Fichier:

PDF, 4.85 MB

english, 2011

50

Improved Density Dependent Correction for the Description of London Dispersion Forces

Bučko, Tomáš, Lebègue, Sébastien, Hafner, Jürgen, Ángyán, János G.

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 487 KB

english, 2013