János G. Ángyán

发表

OPEP: A tool for the optimal partitioning of electric properties

Claude Millot, Christophe Chipot, François Dehez, 2003, J. Comput. Chem..

OSIPE: A tool for scientific programming in FORTRAN

Raymond A. Poirier, János G. Ángyán, Georg Jansen, 2008 .

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, J. Ángyán, 2001, J. Comput. Chem..

Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystals

György G. Ferenczy, Gábor I. Csonka, János G. Ángyán, 1998, J. Comput. Chem..

OSIPE — a tool for scientific programming in FORTRAN

Raymond A. Poirier, János G. Ángyán, Georg Jansen, 1994 .

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

János G. Ángyán, Georg Jansen, Ru-Fen Liu, 2011, Journal of chemical theory and computation.

Transferability of topologically partitioned polarizabilities: the case of n-alkanes

János G. Ángyán, Christof Hättig, Georg Jansen, 1996 .

Linear scaling algorithm for the coordinate transformation problem of molecular geometry optimization

Olivier Coulaud, Károly Németh, János G. Ángyán, 2000 .

Common theoretical framework for quantum chemical solvent effect theories

János G. Ángyán, J. Ángyán, 1992 .

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

Jean-Louis Rivail, János G. Ángyán, D. Rinaldi, 1993 .

Comment on “New strategies to incorporate the solvent polarization in self-consistent reaction field and free-energy perturbation simulations” [J. Chem. Phys. 103, 10183 (1995)]

János G. Ángyán, 1997 .

Modeling amino acid side chains. 2. Determination of point charges from electrostatic properties: toward transferable point charge models

Christophe Chipot, Harold A. Scheraga, János G. Ángyán, 1993 .

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

Christophe Chipot, János G. Ángyán, 1994 .

An efficient method for the coordinate transformation problem of massively three-dimensional networks

Olivier Coulaud, Károly Németh, János G. Ángyán, 2001 .

Polymorphism in silica studied in the local density and generalized-gradient approximations

János G. Ángyán, Jürgen Hafner, Yannick Jeanvoine, 1999 .

Modelling the electric field of water obtained from accurate SCF wave functions

János G. Ángyán, François Colonna, Orlando Tapia, 1990 .

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

János G. Ángyán, Lubomir Benco, Jürgen Hafner, 2007 .

Critical analysis of electric field modeling: Formamide

E. M. Evleth, János G. Ángyán, François Colonna, 1992 .

Alternative Approaches for the Calculation of Induction Energies: Characterization, Effectiveness, and Pitfalls

Claude Millot, Christophe Chipot, François Dehez, 2001 .

Peptide models. 1. Topology of selected peptide conformational potential energy surfaces (glycine and alanine derivatives)

Imre G. Csizmadia, János G. Ángyán, András Perczel, 1991 .

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, 2000 .

Applied Quantum Chemistry

János G. Ángyán, Gábor Náray-Szabó, Péter R. Surján, 1987 .

Comparison of ab Initio Hartree−Fock and Kohn−Sham Orbitals in the Calculation of Atomic Charge, Bond Index, and Valence

János G. Ángyán, Tapas Kar, A. B. Sannigrahi, 2000 .

The origin of the problems with the PM3 core repulsion function

János G. Ángyán, J. Ángyán, Gábor I. Csonka, 1997 .

Continuing challenges in the parametrization of intermolecular force fields. Towards an accurate description of electrostatic and induction terms

Christophe Chipot, János G. Ángyán, C. Chipot, 2005 .

CHOOSING BETWEEN ALTERNATIVE MP2 ALGORITHMS IN THE SELF-CONSISTENT REACTION FIELD THEORY OF SOLVENT EFFECTS

János G. Ángyán, J. Ángyán, 1995 .

Transferable net atomic charges from a distributed multipole analysis for the description of electrostatic properties: a case study of saturated hydrocarbons

György G. Ferenczy, Christophe Chipot, Harold A. Scheraga, 1993 .

Brønsted Acid Sites in HSAPO-34 and Chabazite: An Ab Initio Structural Study

János G. Ángyán, Jürgen Hafner, J. Ángyán, 1998 .

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

Claude Millot, Christophe Chipot, François Dehez, 2001 .

Quantum mechanical/molecular mechanical self‐consistent Madelung potential method for treatment of polar molecular crystals

György G. Ferenczy, Gábor I. Csonka, János G. Ángyán, 1998 .

A SCRF‐CNDO/2 study on proton conductivity mechanisms in hydronium perchlorate. Towards a quantum chemical representation of defects and impurities in crystals

János G. Ángyán, O. Tapia, O. Tapia, 1982 .

ON THE NATURE OF WATER INTERACTING WITH BRONSTED ACIDIC SITES. AB INITIO MOLECULAR DYNAMICS STUDY OF HYDRATED HSAPO-34

Georg Kresse, János G. Ángyán, Jürgen Hafner, 1998 .

Erratum: “Screened hybrid density functionals applied to solids” [J. Chem. Phys. 124, 154709 (2006)]

Georg Kresse, János G. Ángyán, Martijn Marsman, 2006 .

Approximate electrostatic interaction operator for QM/MM calculations

János G. Ángyán, Nicolas Ferré, 2002 .