CNRS UHP CRM2

János G. Ángyán

Electronic structure and molecular interactions in solids

Publications                          My ResearcherID

[118]
Periodic Projector Augmented Wave density functional calculations on the hexachlorobenzene crystal and comparison with the experimental multipolar charge density model
E. Aubert, S. Lebègue, M. Marsman, T.T.T. Bui, C. Jelsch, S. Dahaoui, E. Espinosa and J.G. Ángyán J. Phys. Chem. A 115 14484-14494 (2011) pdf
[117]
Correlation energy expressions from the adiabatic connection-fluctuation dissipation theorem approach
J.G. Ángyán, Ru-Fen Liu, J. Toulouse and G. Jansen J. Chem. Theor. Comput. 7 3116 (2011) pdf
[116]
Ab Initio Study of Structure and Interconversion of Native Cellulose Phases
T. Bucko, D. Tunega, J.G. Ángyán and J. Hafner J. Phys. Chem. A 115 10097 (2011) pdf
[115]
Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions
J. Toulouse, Wuming Zhu, A. Savin, G. Jansen and J. G. Ángyán J. Chem. Phys. 135 084119 (2011) pdf
[114]
Aurophilic Interactions from Wave Function, Symmetry-Adapted Perturbation Theory, and Rangehybrid Approaches
Ru-Fen Liu, C. A. Franzese, R. Malek, P. S. Zuchowski, J.G. Ángyán M. M. Szczesniak and G. Chalasinski J. Chem. Theor. Comput. 7 2399 (2011) pdf
[113]
Linear response and measures of electron delocalization in molecules
J.G. Ángyán Curr. Org. Chem. 15 3609 (2011) pdf
[112]
Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study
T. Bucko, L. Benco, J. Hafner, J.G. Ángyán J. Catal.279 220 (2011) pdf
[111]
Dispersion interaction in hydrogen-chain models
Ru-Fen Liu, J.G. Ángyán and J.F. Dobson J. Chem. Phys.134 114106 (2011) pdf
[110]
Cohesive properties and asymptotics of the dispersion interaction in graphite by the random phase approximation
S. Lebègue, J. Harl, T. Gould, J.G. Ángyán, G. Kresse, J.F. Dobson Phys. Rev. Lett.105 196401 (2010) pdf
[109]
Improved description of the structure of molecular and layered crystals: Ab-initio DFT calculations with van der Waals corrections
T. Bucko, J. Hafner, S. Lebègue and J.G. Ángyán J. Phys. Chem. A 114 11814-11824 (2010) pdf
[108]
On the equivalence of ring-coupled cluster and adiabatic connection fluctuation-dissipation theorem random phase approximation correlation energy expressions
G. Jansen, Ru-Fen Liu and J.G. Ángyán J. Chem. Phys. 133 154106 (2010) pdf
[107]
Range-separated density-functional theory with random phase approximation: detailed formalism and illustrative applications
J. Toulouse, W. Zhu, J.G. Ángyán and A. Savin Phys. Rev. A 82 032502 (2010) pdf
[106]
Range-separated density-functional theory with random phase approximation applied to non-covalent intermolecular interactions
W. Zhu, J. Toulouse, A. Savin and J.G. Ángyán J. Chem. Phys.132 244108 (2010) pdf
[105]
Classes of admissible exchange-correlation density functionals for pure spin and angular momentum states
A.L. Tchougréeff and J.G. Ángyán Int. J. Quantum Chem. 110 454-475 (2010) pdf
[104]
Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation
J. Toulouse, I.C. Gerber, G. Jansen, A. Savin and J.G. Ángyán Phys. Rev. Lett. 102 096404 (2009) pdf
[103]
Assessing the Performance of Recent Density Functionals for Bulk Solids
G.I. Csonka, J.P. Perdew, A. Ruzsinszky, P.H.T. Philipsen, S. Lebègue, J. Paier, O.A. Vydrov and J.G. Ángyán Phys. Rev. B 79 155107 (2009) pdf
[102]
Charge density reconstitution from approximate exchange-correlation holes
P. Gori-Giorgi, J.G. Ángyán and A. Savin Can. J. Chem. 87 1444-1450 (2009) pdf
[101]
Electron localization and the second moment of the exchange hole
J.G. Ángyán Int. J. Quantum Chem. 109 2340-2347 (2009) pdf
[100]
Wigner's (2n+1) rule for nonlinear Schrödinger equations
J.G. Ángyán J. Math. Chem. 46 1-14 (2009) pdf
[99]
Modeling spin-crossover compounds by periodic DFT+U approach
S. Lebègue, S. Pillet and J.G. Ángyán Phys. Rev. B 78 024433 (2008) pdf
[98]
Rayleigh-Schrödinger many-body perturbation theory for density functionals: A unified treatment of one- and two-electron perturbations
J.G. Ángyán Phys. Rev. A 78 022510 (2008) pdf
[97]
Modeling induction phenomena in intermolecular interactions with ab initio force fields
F. Dehez, J.G. Ángyán, I. S. Gutiérrez, F. J. Luque, K. Schulten and C. Chipot J. Chem. Theor. Comp. 3 1914-1926 (2007) pdf
[96]
Derivation of distributed models of atomic polarizability for molecular simulations
I. Soteras, C. Curutchet, A. Bidon-Chanal, F. Dehez, J.G. Ángyán, M. Orozco, C. Chipot and F. J. Luque J. Chem. Theor. Comp. 3 1901-1913 (2007) pdf
[95]
Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids
I.C. Gerber, J.G. Ángyán, M. Marsman and G. Kresse J. Chem. Phys. 127, 054101 (2007) pdf
[94]
London dispersion forces by range separated hybrid density functional with second order perturbational corrections (RSH+MP2): the case of rare gas complexes
I.C. Gerber and J.G. Ángyán J. Chem. Phys. 126, 044103 (2007) pdf
[93]
On the exchange-hole model of London dispersion forces
J.G. Ángyán J. Chem. Phys. 126 024108 (2007) pdf
[92]
Proton exchange of small hydrocarbons over acidic chabazite: Ab-initio study of entropic effects
T. Bucko, J. Hafner, L. Benco and J.G. Ángyán J. Cat. 250 171-183 (2007) pdf
[91]
Screened hybrid density functionals applied to solids
J. Paier, M. Marsman, K. Hummer, G. Kresse, I.C. Gerber and J.G. Ángyán J. Chem. Phys. 124, 154709 (2006) Erratum:ibid 125, 249901 (2006) pdf
[90]
Spherical harmonic expansion of short-range screened Coulomb interactions
J.G. Ángyán, I.C. Gerber and M. Marsman J. Phys. A 39, 8613-8630 (2006) pdf
[89]
Potential curves for alkaline-earth dimers by density functional theory with long-range correlation corrections
I. C. Gerber and J.G. Ángyán Chem. Phys. Lett. 416, 370-375 (2005) pdf
[88]
Hybrid functional with separated range
I. C. Gerber and J.G. Ángyán Chem. Phys. Lett. 415, 100-105 (2005) pdf
[87]
van der Waals forces in density-functional theory: Perturbational long-range electron-interaction corrections
J.G. Ángyán, I. C. Gerber, A. Savin and J. Toulouse Phys. Rev. A 72, 012510 (2005) pdf
[86]
Geometry optimization of periodic systems using internal coordinates
T. Bucko, J. Hafner and J.G. Ángyán J. Chem. Phys. 122, 124508 (2005) pdf
[85]
Continuing challenges in the parametrization of intermolecular force fields. Towards an accurate description of electrostatic and induction terms interactions.
C. Chipot and J. G. Ángyán New J. Chem., 29, 411-420 (2005) pdf
[84]
OPEP: A tool for the optimal partitioning of electric properties
J. G. Ángyán, C. Chipot,F. Dehez, C. Hättig, G. Jansen and C. Millot J. Comp. Chem. 24 997-1008 (2003) pdf
[83]
Approximate electrostatic interaction operator for QM/MM calculations
N. Ferré and J. G. Ángyán Chem. Phys. Lett. 356 331-339 (2002) pdf
[82]
Theoretical CD spectrum calculations of the crown-ether aryl-ammonium salt complex
A. Lázár, J. G. Ángyán, M. Hollósi, P. Huszthy and P. R. Surján Chirality 14 377-385 (2002) pdf
[81]
Alternative Approaches for the Calculation of Induction Energies: Characterization, Effectiveness, and Pitfalls
C. Chipot, F. Dehez, J. G. Ángyán, M. Orozco and F. J. Luque J. Phys. Chem. A 105 11505 (2001)
[80]
An efficient method for the coordinate transfomation problem of massively three-dimensional networks
K. Németh, O. Coulaud, G. Monard and J. G.Ángyán J. Chem. Phys. 114 9747-9753 (2001) pdf
[79]
Distributed polarizability of the water dimer: field-induced charge transfer along the hydrogen bond
M. in het Panhuis, P. L. A. Popelier, R. W. Munn and J. G. Ángyán J. Chem. Phys. 114 7951-7961 (2001) pdf
[78]
Fast and accurate determination of induction energies: Reduction of topologically distributed polarizability models
F. Dehez, C. Chipot, C. Millot and J. G. Ángyán Chem. Phys. Lett. 338 180-188 (2001)
[77]
Intra- and intermolecular interactions of polar molecules. A study by the mixed quantum mechanical/molecular mechanical SCMP-NDDO method
G. G. Ferenczy and J. G. Ángyán J. Comp. Chem. 22 1679-1690 (2001) pdf
[76]
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. G. Ángyán Theor. Chem. Acc. 103 238-241 (2000)
[75]
Correlation of bond orders and softnesses
J. G. Ángyán J. Mol. Struct. (Theochem) 501-502 379-388 (2000)
[74]
Comparison of ab initio Hartree-Fock and Kohn-Sham orbitals in the calculation of atomic charge, bond index and valence
T. Kar, J. G. Ángyán and A. B. Sannigrahi J. Phys. Chem. A 104 9953-9963 (2000)
[73]
Linear scaling algorithm for the coordinate transformation problem of molecular geometry optimization
K. Németh, O. Coulaud, G. Monard and J. G. Ángyán J. Chem. Phys. 113 5598-5603 (2000)
[72]
Circular dichroism of host-guest complexes of achiral pyridino- and phenazino-18-crown-6 ligands with the enantiomers of chiral aralkyl ammonium salts
L. Somogyi, E. Samu, P. Huszthy, A. Lázár, J. G. Ángyán, P. R. Surján and M. Hollósi Chirality 13 109-117 (2001) pdf
[71]
Crystal and electronic structure of two polymorphic modifications of famotidine. An experimental and theoretical study
G. G. Ferenczy, L. Párkányi, J. G. Ángyán, A. Kálmán and B. Hegedüs J. Mol. Struct. (Theochem) 503 73-79 (2000)
[70]
Determination of distributed polarizabilities from a statistical analysis of induction energies
F. Dehez, J.-C. Soetens, C. Chipot, J. G. Ángyán and C. Millot J. Phys. Chem. A 104 1293-1303 (2000)
[69]
Distributed first and second hyperpolarizabilities: An improved calculation of nonlinear optical susceptibilities of molecular crystals
H. Reis, M. G. Papadopoulos, C. Hättig, J. G. Ángyán and R. W. Munn J. Chem. Phys. 112 6161-6172 (2000)
[68]
Distributed polarizabilities derived from induction energies. A finite perturbation approach
N. Celebi, J. G. Ángyán, F. Dehez, C. Millot and C. Chipot J. Chem. Phys. 112 2709-2717 (2000)
[67]
Colour polymorphism of a bis(quinoxaline) compound
É. Csikós, G. G. Ferenczy, J. G. Ángyán, Z. Böcskey, K. Simon, C. Gönczi and I. Hermecz Eur. J. Org. Chem. 2119-2125 (1999) pdf
[66]
Covalent bond orders and atomic valences from correlated wave functions
J. G. Ángyán, E. Rosta and P. R. Surján Chem. Phys. Lett. 299 1-8 (1999)
[65]
Polymorphism in silica studied in the local density and generalized gradient approximation
T. Demuth, Y. Jeanvoine, J. Hafner and J. G. Ángyán J. Phys.: Condens. Matter 11 3833-3874 (1999) pdf
[64]
Bronsted acid sites in HSAPO-34 and chabazite: an ab initio structural study
Y. Jeanvoine, J. G. Ángyán, G. Kresse and J. Hafner J. Phys. Chem. B 102 5573-5580 (1998) pdf
[63]
On the nature of water interacting with Bronsted acid sites. Ab initio molecular dynamics study of hydrated HSAPO-34
Y. Jeanvoine, J. G. Ángyán, G. Kresse and J. Hafner J. Phys. Chem. B 102 7307-7310 (1998) pdf
[62]
Quantum mechanical/molecular mechanical self-consistent Madelung potential method for the treatment of molecular crystals
G. G. Ferenczy, G. Csonka, G. Náray-Szabó and J. G. Ángyán J. Comp. Chem. 19 38-50 (1998) pdf
[61]
Statistical analysis of distributed multipoles derived from molecular electrostatic potentials
C. Chipot, J. G. Ángyán and C. Millot Mol. Phys. 94 881-895 (1998)
[60]
Comment on the first order perturbation treatment of solvation [J. Chem. Phys. (1995) 103, 10183-10191]
J. G. Ángyán J. Chem. Phys. 107 1291-1292 (1997)
[59]
Effect of polarizability on the potential of mean force of two cations. The guanidium-guanidium ion pair in water
J.-C. Soetens, C. Millot, C. Chipot, G. Jansen, J. G. Ángyán and B. Maigret J. Phys. Chem. B 101 10910-10917 (1997)
[58]
Intermolecular interaction energies by topologically partitioned electric properties. II. Dispersion energies in one- centre and multicentre expansions
C. Hättig, G. Jansen, B. A. Hess and J. G. Ángyán Mol. Phys. 91 145-160 (1997) pdf
[57]
The origin of the problems with the PM3 core repulsion function
G. I. Csonka and J. G. Ángyán J. Mol. Struct. (Theochem) 393 31-38 (1997)
[56]
Transferability of topologically partitioned polarizabilities: the case of n-alkanes
A. J. Stone, C. Hättig, G. Jansen and J. G. Ángyán Mol. Phys. 89 595-605 (1996) pdf
[55]
Mixed quantum - classical calculations on the water molecule in liquid phase: Influence of a polarizable environment on electronic properties
G. Jansen, F. Colonna and J. G. Ángyán Int. J. Quantum Chem. 58 251-265 (1996)
[54]
Intermolecular interaction energies by topologically partitioned electric properties. 1. Electrostatic and induction energies in one-centre and multicentre multipole expansions
G. Jansen, C. Hättig, B. A. Hess and J. G. Ángyán Mol. Phys. 88 69-92 (1996) pdf
[53]
Topologically partitioned dynamic polarizabilities using the theory of atoms in molecules
C. Hättig, G. Jansen, B. A. Hess and J. G. Ángyán Can. J. Chem. 74 976-987 (1996)
[52]
Ab initio and DFT investigations of intramolecular hydrogen bonding in 1,2-ethanediol
G. Csonka, N. Ahn, J. G. Ángyán and I. G. Csizmadia Chem. Phys. Lett. 245 129-135 (1995)
[51]
Choosing between alternative MP2 algorithms in the self- consistent reaction field (SCRF) theory of solvent effects
J. G. Ángyán Chem. Phys. Lett. 241 51-56 (1995)
[50]
A comprehensive approach to molecular charge density models: From distributed multipoles to fitted atomic charges
J. G. Ángyán and C. Chipot Int. J. Quantum Chem. 52 17-37 (1994)
[49]
Covalent bond orders and atomic valence indices in the topological theory of atoms in molecules
J. G. Ángyán, M. Loos and I. Mayer J. Phys. Chem. 98 5244-5248 (1994)
[48]
Distributed polarizabilities using the topological theory of atoms in molecules
J. G. Ángyán, G. Jansen, M. Loos, C. Hättig and B. A. Hess Chem. Phys. Lett. 219 267-273 (1994)
[47]
OSIPE: A tool for scientific programming in FORTRAN
F. Colonna, L.-H. Jolly, R. A. Poirier, J. Ángyán and G. Jansen Comp. Phys. Commun. 81 293-317 (1994)
[46]
The reliability of point charge models for the representation of environment effects in ab initio calculations
P. R. Surján and J. G. Ángyán Chem. Phys. Lett. 225 258-264 (1994)
[45]
Ab initio determination of electronic energy splittings and transition rates for NH in Ar matrices
G. Jansen, B. A. Hess, C. M. Marian and J. G. Ángyán J. Phys. Chem. 97 10011-10020 (1993)
[44]
Modeling of amino acid side chains: 3. Influence of intra- and intermolecular environment on point charges
C. Chipot, J. G. Ángyán, B. Maigret and H. A. Scheraga J. Phys. Chem. 97 9797-9807 (1993)
[43]
Modeling amino acid side chains: 2. Determination of point charges from electrostatic properties -- Towards transferable atomic charge models
C. Chipot, J. G. Ángyán, B. Maigret and H. A. Scheraga J. Phys. Chem. 97 9788-9796 (1993)
[42]
Rayleigh-Schrödinger perturbation theory for nonlinear Schrödinger equations with linear perturbation
J. G. Ángyán Int. J. Quantum Chem. 47 469-483 (1993)
[41]
Reaction field factors for a multipole distribution in a cavity surrounded by a continuum
V. Dillet, D. Rinaldi, J. G. Ángyán and J.-L. Rivail Chem. Phys. Lett. 202 18-22 (1993)
[40]
Transferable net atomic charges from distributed multipole analysis for the description of electrostatic properties. A case study of saturated hydrocarbons
C. Chipot, J. G. Ángyán, G. G. Ferenczy and H. A. Scheraga J. Phys. Chem. 97 6628-6636 (1993)
[39]
Common theoretical framework for quantum chemical solvent effect theories
J. G. Ángyán J. Math. Chem. 10 93-137 (1992) pdf
[38]
Critical analysis of electric field modeling: Formamide
F. Colonna, E. Evleth and J. G. Ángyán J. Comp. Chem. 13 1234-1245 (1992)
[37]
Protein electrostatics on personal computers
G. G. Ferenczy, J. G. Ángyán, T. Koritsánszky, P. Nagy and G. Náray-Szabó J. Mol. Struct. (Theochem) 256 113-123 (1992)
[36]
Normalization corrections to perturbation theory for the time-independent nonlinear Schrödinger equation
J. G. Ángyán and P. R. Surján Phys. Rev. A. 44 2188-2191 (1991)
[35]
Peptide models. I. The topology of selected peptide conformational potential energy surfaces (glycine and alanine derivatives)
A. Perczel, J. G. Ángyán, M. Kajtár, W. Viviani, J.-L. Rivail, J.-F. Marcoccia and I. G. Csizmadia J. Am. Chem. Soc. 113 6256-6365 (1991)
[34]
The role of induction forces in infra-red matrix shifts: Quantum chemical calculations with reaction field model Hamiltonian
Y. Hannachi and J. G. Ángyán J. Mol. Struct. (Theochem) 232 97-110 (1991)
[33]
Are direct reaction field methods appropriate for describing dispersion interactions?
J. G. Ángyán and G. Jansen Chem. Phys. Lett. 175 313-318 (1990)
[32]
Analytical first and second energy derivatives in the polarization model
J. G. Ángyán, F. Colonna-Cesari and O. Tapia Chem. Phys. Lett. 166 180-188 (1990)
[31]
Generalized self-consistent reaction field theory in a multicenter-multipole ab initio framework. I. Electronic properties of the water molecule in a Monte Carlo sample of liquid water molecules studied with standard basis sets.
O. Tapia, F. Colonna and J. G. Ángyán J. Chim. Phys. 97 875-903 (1990)
[30]
A study on the backbone/side-chain interaction in N-formyl-(L)-serineamide.
A. Perczel, R. Daudel, J. G. Ángyán and I. G. Csizmadia Can. J. Chem. 68 1882-1888 (1990)
[29]
Computational chemistry on a PC
G. Náray-Szabó, J. G. Ángyán, P. R. Surján, Z. Szalóczy, I. Ősapay, L. Kövesdi and I. Kolossváry Int. J. Quantum Chem. 38 163-171 (1990)
[28]
Calculations on electrostatic properties of HY zeolite
G. G. Ferenczy and J. G. Ángyán J. Chem. Soc. Faraday Trans. 86 3461-3466 (1990)
[27]
Modelling the electric field of water obtained from accurate SCF wave functions
F. Colonna, J. G. Ángyán and O. Tapia Chem. Phys. Lett. 172 55-61 (1990)
[26]
Quantum chemical model calculations on the acidic site of zeolites including Madelung potential effects.
M. Allavena, K. Seiti, E. Kassab, G. G. Ferenczy and J. G. Ángyán Chem. Phys. Lett. 168 461-467 (1990)
[25]
Bond orders in three-center bonds. Part 2. The role of d-orbital participation in sulfuranes and related systems
J. G. Ángyán J. Mol. Struct. (Theochem) 186 61-67 (1989)
[24]
Intramolecular sulfur-oxygen interaction in sulfonium compounds and sulfoxides
J. G. Ángyán, R. Daudel, Á. Kucsman and I. G. Csizmadia J. Mol. Struct. (Theochem) 186 53-60 (1989)
[23]
PCMEP: Program for the calculation of molecular electrostatic potentials on the IBM PC XT microcomputer
J. G. Ángyán, G. Náray-Szabó, Z. Szalóczy and T. Töreky Acta Chim. Hung. 126 31-50 (1989)
[22]
Chiroptical properties and conformation of 4,5-saturated derivatives of 5-aryl-1,4-benzodiazepin-2-ones
M. Kajtár, J. Kajtár, J. Rohricht and J. Ángyán Croat. Chem. Acta 62 245-265 (1989)
[21]
The use of theoretical indices for the characterization of S-O linkage multiplicity
J. G. Ángyán, C. Bonnelle, R. Daudel, Á. Kucsman and I. G. Csizmadia J. Mol. Struct. (Theochem) 165 273-287 (1988)
[20]
Calculation of electrostatic potentials and fields inside zeolite cavities
J. G. Ángyán, G. G. Ferenczy, P. Nagy and G. Náray-Szabó Coll. Czech. Chem. Commun. 53 2308-2319 (1988)
[19]
Electrostatic interactions in three-dimensional solids. Self-consistent Madelung potential (SCMP) approach
J. G. Ángyán and B. Silvi J. Chem. Phys. 86 6957-6966 (1987)
[18]
Surface modification by substitution. Changing topology of conformational potential energy surfaces
J. G. Ángyán, R. Daudel, Á. Kucsman and I. G. Csizmadia Chem. Phys. Lett. 136 1-8 (1987)
[17]
Bonding between nonbonded sulfur and oxygen atoms in selected organic molecules (A quantum chemical study)
J. G. Ángyán, R. A. Poirier, Á. Kucsman and I. G. Csizmadia J. Am. Chem. Soc. 109 2237-2245 (1987)
[16]
Electrostatic complementarity in molecular aggregates. Part 6. The carboxylate-imidazolium diad in Streptomyces Griseus protease A and in the 1,1'-binaphtyl-2,2'-dicarboxylic acid dihydrate-imidazole adduct
P. Nagy, J. G. Ángyán and G. Náray-Szabó J. Mol. Struct. (Theochem) 149 169-176 (1987)
[15]
Molecular electrostatic fields from bond fragments
P. Nagy, J. G. Ángyán, G. Náray-Szabó and G. Peinel Int. J. Quantum Chem. 31 927-939 (1987)
[14]
The role of optimum supplementary d-orbitals for hypervalent selenium compounds
J. G. Ángyán, I. G. Csizmadia, R. Daudel and R. A. Poirier Chem. Phys. Lett. 131 247-251 (1986)
[13]
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'-binaphtyl-2,2'-dicarboxylic acid with imidazole in dihydrated and in anhydrous forms.
M. Czugler, J. G. Ángyán, G. Náray-Szabó and E. Weber J. Am. Chem. Soc. 108 1275-1281 (1986)
[12]
Ab initio quantum chemical study of the structure and vibrational spectra of the vinylene carbonate molecule
G. Bánhegyi, J. G. Ángyán and R. A. Poirier J. Phys. Chem. 90 6420-6424 (1986)
[11]
Structure and ring inversion of 2-pyrrolidone. Semiempirical quantum chemical study and analysis of X-ray data
G. Bánhegyi, J. Ángyán and M. Kajtár Coll. Czech. Chem. Commun. 51 249-263 (1986)
[10]
Intramolecular sulfur-oxygen interaction: an ab initio conformational study of (Z)-3-fluorothio-2-propenal.
J. Ángyán, Á. Kucsman, R. A. Poirier and I. G. Csizmadia J. Mol. Struct. (Theochem) 123 189-201 (1985)
[9]
Comparison of some quantum chemical methods estimating hydration effects on the hydrogen fluoride - ammonia proton transfer reaction
J. Ángyán and G. Náray-Szabó Acta Chim. Hung. 116 141-151 (1984)
[8]
Synthesis of Vinca alcaloids and related compounds. Streochemical investigations on some intermediates leading to +/- vincamine
L. Szabó, P. Kolonits, G. Kalaus, C. Szántay, A. Kálmán, L. Párkányi, M. Kajtár and J. Ángyán J. Chem. Soc. Perkin Trans, II 1629-1636 (1984)
[7]
Effect of hydration on the FH...NH3 proton transfer reaction -- comparison of some quantum chemical approaches
J. Ángyán and P. R. Surján Theor. Chim. Acta 64 27-30 (1983)
[6]
Comparison of protein electrostatic potential along the catalytic triad of serine proteinases
J. Ángyán and G. Náray-Szabó J. Theor. Biol. 103 349-356 (1983)
[5]
Bond orbital approach for optical rotatory strength calculations
J. Ángyán and P. R. Surján Theor. Chim. Acta 63 43-54 (1983)
[4]
Perturbation theory for nonlinear time-independent Schrödinger equations
P. R. Surján and J. G. Ángyán Phys. Rev. A. 28 45-48 (1983)
[3]
Constitution and absolute stereochemistry of the antibiotic Sarubicin A.
K. Eckardt, D. Tresselt, W. Ihn, M. Kajtár, J. Ángyán, L. Radics and M. Hollósi J. Antibiotics 36 976-979 (1983)
[2]
A SCRF-CNDO/2 study on proton conductivity mechanisms in hydronium perchlorate. Towards a quantum chemical representation of defects and impurities in crystals
J. G. Ángyán, M. Allavena, M. Picard, A. Potier and O. Tapia J. Chem. Phys. 77 4723-4733 (1982)
[1]
Benzodiazepin származékok optikai aktivitásának elméleti számítása
J. G. Ángyán, G. Bánhegyi, M. Kajtár and Á.I. Kiss Magy. Kém. Lapja (1979)

Proceedings                         

Quantum chemical studies on serine proteinases
J. Ángyán, P. R. Surján and G. Náray-Szabó Studia Biophysica 93 221-224 (1983)

Books, Chapters                         

Ab Initio Simulations of Zeolite Reactivity
J. G. Ángyán, D. Parsons and Y. Jeanvoine Progr. Theor. Chem. Phys. 8 77-108 (2001)