J. Ángyán

发表

Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids

T. Bučko, S. Lebègue, J. Hafner, 2013 .

On the equivalence of ring-coupled cluster and adiabatic connection fluctuation-dissipation theorem random phase approximation correlation energy expressions.

J. Ángyán, G. Jansen, Ru-Fen Liu, 2010, The Journal of chemical physics.

Modeling amino acid side chains. 3. Influence of intra- and intermolecular environment on point charges

H. Scheraga, C. Chipot, J. Ángyán, 1993 .

Aurophilic Interactions from Wave Function, Symmetry-Adapted Perturbation Theory, and Rangehybrid Approaches.

J. Ángyán, Ru-Fen Liu, P. Żuchowski, 2011, Journal of chemical theory and computation.

Hybrid functional with separated range

J. Ángyán, I. Gerber, 2005 .

A study on the backbone/side-chain interaction in N-formyl-(L)serineamide

J. Ángyán, A. Perczel, I. Csizmadia, 1990 .

Assessing the performance of recent density functionals for bulk solids

J. Perdew, A. Ruzsinszky, G. Csonka, 2009, 0903.4037.

Screened hybrid density functionals applied to solids.

J. Paier, J. Ángyán, G. Kresse, 2006, The Journal of chemical physics.

Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections.

Jürgen Hafner, Sébastien Lebègue, Tomáš Bučko, 2010, The journal of physical chemistry. A.

The origin of the problems with the PM3 core repulsion function

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

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

Andreas Savin, Julien Toulouse, A. Savin, 2005, cond-mat/0505062.

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

J. Ángyán, I. Gerber, 2005 .

Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation.

Andreas Savin, Georg Jansen, Julien Toulouse, 2008, Physical review letters.

Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions.

Andreas Savin, Wuming Zhu, Julien Toulouse, 2014, The Journal of chemical physics.

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 .

Blind test of density-functional-based methods on intermolecular interaction energies.

DeCarlos E. Taylor, Ireneusz W. Bulik, F. Gygi, 2016, The Journal of chemical physics.

Electrostatic interactions in three‐dimensional solids. Self‐consistent Madelung potential (SCMP) approach

J. Ángyán, B. Silvi, 1987 .

Topologically partitioned dynamic polarizabilities using the theory of atoms in molecules

J. Ángyán, G. Jansen, C. Hättig, 1996 .

MIXED QUANTUM-CLASSICAL CALCULATIONS ON THE WATER MOLECULE IN LIQUID PHASE: INFLUENCE OF A POLARIZABLE ENVIRONMENT ON ELECTRONIC PROPERTIES

J. Ángyán, G. Jansen, F. Colonna, 1996 .

COVALENT BOND ORDERS AND ATOMIC VALENCE INDICES IN THE TOPOLOGICAL THEORY OF ATOMS IN MOLECULES

J. Ángyán, I. Mayer, M. Loos, 1994 .

Bonding between nonbonded sulfur and oxygen atoms in selected organic molecules (a quantum chemical study)

J. Ángyán, R. Poirier, I. Csizmadia, 1987 .

Applied Quantum Chemistry

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

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

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

Distributed polarizabilities derived from induction energies: A finite perturbation approach

C. Chipot, J. Ángyán, F. Dehez, 2000 .

Molecular electrostatic fields from bond fragments

J. Ángyán, P. Nagy, G. Peinel, 1987 .

Charge density reconstitution from approximate exchange-correlation holes

P. Gori-Giorgi, A. Savin, J. Ángyán, 2009 .

The role of optimum supplementary d-orbitals for hypervalent selenium compounds

J. Ángyán, R. Poirier, I. Csizmadia, 1986 .

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

J. Ángyán, J. Hafner, T. Demuth, 1999 .

Calculations on electrostatic properties of HY zeolite

J. Ángyán, G. Ferenczy, 1990 .

Bond orders in three-centre bonds: Part 2. The role of d-orbital participation in sulfuranes and related systems

J. Ángyán, 1989 .

The use of theoretical indices for the characterization of SO linkage multiplicity

J. Ángyán, I. Csizmadia, C. Bonnelle, 1988 .

Bonding Between Nonbonded Sulfur and Oxygen Atoms in Selected Organic Molecules (A Quantum Chemical Study).

J. Ángyán, R. Poirier, I. Csizmadia, 1987 .

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”

J. Ángyán, 2000 .

Generalized self-consistent reaction field theory in a multicenter-multipole ab-initio LCGO framework. I. Electronic properties of the water molecule in a Monte Carlo sample of liquid water molecules studied with standard basis sets

O. Tapia, J. Ángyán, F. Colonna, 1990 .

Modeling spin-crossover compounds by periodic DFT+U approach

S. Lebègue, J. Ángyán, S. Pillet, 2008 .

Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients.

J. Ángyán, J. Dobson, T. Gould, 2013, The Journal of chemical physics.

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

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

Charge Density Analysis and Topological Properties of Hal3-Synthons and Their Comparison with Competing Hydrogen Bonds

S. Lebègue, J. Ángyán, C. Jelsch, 2012 .

Intermolecular Interaction Energies from Experimental Charge Density Studies

J. Ángyán, P. Dominiak, E. Espinosa, 2011 .

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

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

Constitution and absolute stereochemistry of the antibiotic sarubicin A.

J. Ángyán, M. Hollósi, M. Kajtár, 1983, Journal of antibiotics (Tokyo. 1968).

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 .

Chemical Fragmentation Approach to the Quantum Chemical Description of Extended Systems

J. Ángyán, G. Náray‐Szabó, 1991 .

The role of induction forces in infra-red matrix shifts: quantum chemical calculations with reaction field model hamiltonian

J. Ángyán, Y. Hannachi, 1991 .

Ab initio simulations of zeolite reactivity

J. Ángyán, D. Parsons, Y. Jeanvoine, 2001 .

Periodic projector augmented wave density functional calculations on the hexachlorobenzene crystal and comparison with the experimental multipolar charge density model.

S. Lebègue, J. Ángyán, M. Marsman, 2011, The journal of physical chemistry. A.

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

P. Surján, J. Ángyán, 1994 .

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

J. Ángyán, I. Csizmadia, N. Anh, 1995 .

Critical analysis of electric field modeling: Formamide

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

Correlation of bond orders and softnesses

J. Ángyán, 2000 .

Local random phase approximation with projected oscillator orbitals

J. Ángyán, B. Mussard, 2015, Theoretical Chemistry Accounts.

Linear response and measures of electron delocalization in molecules

J. Ángyán, Équipe Modélisation, 2011 .

Assessment of a range-separated orbital-optimised random-phase approximation electron correlation method

J. Ángyán, A. Hesselmann, 2018, Theoretical Chemistry Accounts.

A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations.

T. Bučko, S. Lebègue, J. Ángyán, 2016, Journal of chemical theory and computation.

Dielectric Matrix Formulation of Correlation Energies in the Random Phase Approximation: Inclusion of Exchange Effects.

Georg Jansen, Dario Rocca, J. Ángyán, 2016, Journal of chemical theory and computation.

Improved Density Dependent Correction for the Description of London Dispersion Forces.

T. Bučko, S. Lebègue, J. Ángyán, 2013, Journal of chemical theory and computation.

On the exchange-hole model of London dispersion forces.

J. Ángyán, 2007, The Journal of chemical physics.

Common theoretical framework for quantum chemical solvent effect theories

János G. Ángyán, J. Ángyán, 1992 .

Dispersion interaction in hydrogen-chain models.

J. Ángyán, J. Dobson, Ru-Fen Liu, 2011, The Journal of chemical physics.

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

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

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

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

London dispersion forces by range-separated hybrid density functional with second order perturbational corrections: the case of rare gas complexes.

J. Ángyán, I. Gerber, 2007, The Journal of chemical physics.

Colour Polymorphism of a Bis(quinoxaline) Compound

J. Ángyán, G. Ferenczy, Z. Böcskei, 1999 .

Distributed polarizability of the water dimer: Field-induced charge transfer along the hydrogen bond

M. Panhuis, J. Ángyán, P. Popelier, 2001 .

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

J. Ángyán, G. Náray‐Szabó, 1983, Journal of theoretical biology.

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 .

Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions.

Andreas Savin, Georg Jansen, Wuming Zhu, 2011, The Journal of chemical physics.

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 .

Covalent bond orders and atomic valences from correlated wavefunctions

P. Surján, J. Ángyán, E. Rosta, 1999 .

Electron localization and the second moment of the exchange hole

J. Ángyán, 2009 .

Distributed first and second order hyperpolarizabilities: An improved calculation of nonlinear optical susceptibilities of molecular crystals

J. Ángyán, M. Papadopoulos, C. Hättig, 2000 .

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.

Hartree-Fock methods of Quantum Chemistry

J. Ángyán, 2002 .

Are direct reaction field methods appropriate for describing dispersion interactions

J. Ángyán, G. Jansen, 1990 .

Theoretical Treatment of Large Molecules and Their Interactions

J. Ángyán, Z. Maksić, 1991 .

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

S. Lebègue, J. Ángyán, P. Fertey, 2013 .

Ab initio determination of electronic energy splitting and transition rates for imidogen in argon matrixes

B. A. Hess, J. Ángyán, G. Jansen, 1993 .

Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids.

Georg Kresse, Martijn Marsman, J. Ángyán, 2007, The Journal of chemical physics.

Quantum-chemical model calculations on the acidic site of zeolites including Madelung-potential effects

J. Ángyán, G. Ferenczy, M. Allavena, 1990 .

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

T. Bučko, S. Lebègue, J. Ángyán, 2014, The Journal of chemical physics.

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

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

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

T. Bučko, S. Lebègue, J. Ángyán, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

Classes of admissible exchange-correlation density functionals for pure spin and angular momentum states

J. Ángyán, A. Tchougréeff, 2009, 0902.3559.

Geometry optimization of periodic systems using internal coordinates.

Jürgen Hafner, T. Bučko, J. Ángyán, 2005, The Journal of chemical physics.

Effect of Polarizability on the Potential of Mean Force of Two Cations. The Guanidinium−Guanidinium Ion Pair in Water

C. Chipot, J. Ángyán, G. Jansen, 1997 .

Wigner’s (2n + 1) rule for nonlinear Schrödinger equations

J. Ángyán, 2009 .

Rayleigh-Schrödinger many-body perturbation theory for density functionals: A unified treatment of one- and two-electron perturbations

J. Ángyán, 2008 .

Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications

A. Savin, J. Ángyán, J. Toulouse, 2010, 1006.2061.

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

János G. Ángyán, J. Ángyán, 1995 .

OPEP: A tool for the optimal partitioning of electric properties

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

Distributed polarizabilities using the topological theory of atoms in molecules

B. A. Hess, J. Ángyán, G. Jansen, 1994 .

Derivation of Distributed Models of Atomic Polarizability for Molecular Simulations.

Christophe Chipot, Modesto Orozco, Carles Curutchet, 2007, Journal of chemical theory and computation.

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

Claude Millot, Christophe Chipot, François Dehez, 2001 .

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

B. A. Hess, J. Ángyán, G. Jansen, 1997 .

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

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

Statistical analysis of distributed multipoles derived from molecular electrostatic potentials

C. Chipot, J. Ángyán, C. Millot, 1998 .

Cohesive properties and asymptotics of the dispersion interaction in graphite by the random phase approximation.

J F Dobson, Tim Gould, S. Lebègue, 2010, Physical review letters.

Performance of CuII -, PbII -, and HgII -Exchanged Mordenite in the Adsorption of I2 , ICH3 , H2 O, CO, ClCH3 , and Cl2 : A Density Functional Study.

S. Lebègue, J. Ángyán, S. Chibani, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

T. Bučko, J. Ángyán, J. Hafner, 2011 .

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

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

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

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

The Black Polymorph of TTF-CA: TTF Polymorphism and Solvent Effects in Mechanochemical and Vapor Digestion Syntheses, FT-IR, Crystal Packing, and Electronic Structure

S. Lebègue, J. Ángyán, L. Campo, 2014 .

Modeling Induction Phenomena in Intermolecular Interactions with an Ab Initio Force Field.

K. Schulten, C. Chipot, J. Ángyán, 2007, Journal of chemical theory and computation.

Improving the accuracy of ground-state correlation energies within a plane-wave basis set: The electron-hole exchange kernel.

J. Ángyán, D. Rocca, A. Dixit, 2016, The Journal of chemical physics.

Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights.

Julien Toulouse, J. Ángyán, J. Toulouse, 2015, The Journal of chemical physics.

Noncovalent structural models for the Asp-His dyad in the active site of serine proteases and for solid-state switching of protonation states: Crystal structure of the associates of 1,1′-binaphthyl-2,2′-dicarboxylic acid with imidazole in dihydrated and in anhydrous forms

J. Ángyán, M. Czugler, E. Weber, 1986 .

Noncovalent Structural Models for the Asp-His Dyad in the Active Site of Serine Proteases and for Solid-State Switching of Protonation States: Crystal Structure of the Associates of 1,1′-Binaphthyl-2,2′-dicarboxylic Acid with Imidazol

J. Ángyán, M. Czugler, E. Weber, 1986 .

Electrostatic complementarity in molecular aggregates: Part 6. The carboxylate-imidazolium diad in Streptomyces Griseus protease A and in the 1,1′-binaphthyl-2,2′-dicarboxylic acid dihydrate- imidazole adduct

J. Ángyán, P. Nagy, G. Náray‐Szabó, 1987 .

Bond orbital approach for optical rotatory strength calculations

P. Surján, J. Ángyán, 1983 .

Spin crossover transition of Fe(phen)2(NCS)2: periodic dispersion-corrected density-functional study.

T. Bučko, S. Lebègue, J. Ángyán, 2012, Physical chemistry chemical physics : PCCP.

Does the exchange–correlation kernel fxc have a very long-ranged dependence on the groundstate electron density?

J. Ángyán, J. Dobson, T. Gould, 2018, Theoretical Chemistry Accounts.

Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework

J. Ángyán, P. Reinhardt, B. Mussard, 2012, 1504.06139.

Ab initio study of structure and interconversion of native cellulose phases.

T. Bučko, J. Ángyán, J. Hafner, 2011, The journal of physical chemistry. A.

Computational chemistry on a PC

P. Surján, J. Ángyán, I. Kolossváry, 1990 .

Effect of hydration on the FH... NH3 proton transfer reaction: Comparison of some quantum chemical approximations

J. Ángyán, G. Náray‐Szabó, 1983 .

Analytical Energy Gradients in Range-Separated Hybrid Density Functional Theory with Random Phase Approximation.

J. Ángyán, P. Szalay, B. Mussard, 2014, Journal of chemical theory and computation.

Crystal and electronic structure of two polymorphic modifications of famotidine. An experimental and theoretical study

J. Ángyán, G. Ferenczy, B. Hegedűs, 2000 .

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

T. Bučko, S. Lebègue, J. Ángyán, 2014, The Journal of chemical physics.

Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions.

A. Savin, J. Ángyán, J. Toulouse, 2014, The Journal of chemical physics.

Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications

A. Savin, J. Ángyán, J. Toulouse, 2010, 1006.2061.

Spherical harmonic expansion of short-range screened Coulomb interactions

J. Ángyán, M. Marsman, I. Gerber, 2006 .

Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids.

J. Ángyán, G. Kresse, M. Marsman, 2007, The Journal of chemical physics.

Analytical Energy Gradients in Range-Separated Hybrid Density Functional Theory with Random Phase Approximation.

J. Ángyán, P. Szalay, B. Mussard, 2014, Journal of chemical theory and computation.

Analytical first and second energy derivatives in the polarization model

O. Tapia, J. Ángyán, F. Colonna-Cesari, 1990 .

Spooky correlations and unusual van der Waals forces between gapless and near-gapless molecules.

A. Savin, J. Ángyán, J. Dobson, 2016, The Journal of chemical physics.

Casimir-Polder Size Consistency: A Constraint Violated by Some Dispersion Theories.

J. Ángyán, J. Dobson, T. Gould, 2017, Journal of chemical theory and computation.

Protein electrostatics on personal computers

J. Ángyán, G. Ferenczy, J. Nagy, 1992 .

On the equivalence of ring-coupled cluster and adiabatic connection fluctuation-dissipation theorem random phase approximation correlation energy expressions.

J. Ángyán, G. Jansen, Ru-Fen Liu, 2010, The Journal of chemical physics.

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 .

Approximate electrostatic interaction operator for QM/MM calculations

János G. Ángyán, Nicolas Ferré, J. Ángyán, 2002 .