publications 96-

Refereed articles, 1996-2011.04.25.
For citation statistics see:
Researcher ID: A-8225-2008
BME mycite, a more correct, but less frequently updated citation statistics

(105) Sun, J.; Marsman, M.; Csonka, G. I.; Ruzsinszky, A.; Hao, P.; Kim, J.-S.; Kresse, G.; Perdew, J. P.
Selfconsistent Meta-Generalized Gradient Approximation within the Projector-Augmented-Wave Method
Phys. Rev. B 2011, 70,
(104) French, A. D.; Csonka, G. I.
Hydroxyl orientations in cellobiose and other polyhydroxy compounds? modeling vs. experiment
Cellulose 2011, 70, DOI:10.1007/s10570-011-9539-6
(103) Ruzsinszky, A.; Perdew, J. P.; Csonka, G. I.
A simple but fully nonlocal correction to the random phase approximation
J. Chem. Phys. 2011, 134, 114110. Local reprint. DOI: 10.1063/1.3569483
(102) Csonka, G. I.; Kaminsky, J.
Accurate conformational energy differences of carbohydrates: a complete basis set extrapolation
J. Chem. Theor. Comput. 2011, 7, 988-997. Local reprint. DOI: 10.1021/ct200007x
(101) Csonka, G. I.; Perdew, J. P.; Ruzsinszky, A.
Global hybrid functionals: A look at the engine under the hood
J. Chem. Theor. Comput. 2010, 6, 3688-3703. Local reprint. DOI: 10.1021/ct100488v
(100) Ruzsinszky, A.; Perdew, J. P.; Csonka, G. I.
The RPA Atomization Energy Puzzle
J. Chem. Theor. Comput. 2010, 6, 127-134. Local reprint. DOI: 10.1021/ct900518k
(99) Steinmann, S. N.; Csonka, G. I.; Corminboeuf, C.
Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
J. Chem. Theor. Comput. 2009, 5, 2950-2958. Local reprint, Supporting material. DOI: 10.1021/ct9002509
(98) Stortz, C. A.; Johnson, G. P.; French, A. D.; Csonka, G. I.
Comparison of different force fields for the study of disaccharides,
Carbohydr. Res. 2009, 344, 2217-2228. Local reprint, DOI: 10.1016/j.carres.2009.08.019;
(97) Perdew, J. P.; Ruzsinszky, A.; Csonka, G. I.; Constantin, L. A.; Sun, J.
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry,
Phys. Rev. Lett. 2009,103, 026403. Local reprint , Supporting material. DOI: 10.1103/PhysRevLett.103.026403 Erratum, 2011.04.11

(96) Csonka, G. I.; Perdew, J. P.; Ruzsinszky, A.; Philipsen, P. H. T.; Lebègue, S.; Paier, J.; Vydrov, O. A.; Ángyán, J. G.
Assessing the Performance of Recent Density Functionals for Bulk Solids,
Phys. Rev. B 2009,79, 155107. Local reprint, Supporting material. DOI: 10.1103/PhysRevB.79.155107

(95) Csonka, G. I.; French, A. D.; Johnson, G. P.; Stortz, C. A.
Evaluation of density functionals and basis sets for carbohydrates,
J. Chem. Theor. Comput., 2009, 5, 679-692. Local reprint, Supporting info. DOI: 10.1021/ct8004479

(94) Perdew, J.P.; Ruzsinszky, A.; Constantin, L.; Sun, J.; Csonka, G. I.
Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed,
J. Chem. Theor. Comput. 2009, 5, 902-908. Local reprint DOI: 10.1021/ct800531s

(93) Ruzsinszky, A.; Csonka, G. I.; Scuseria, G. E.
Regularized Gradient Expansion for Atoms, Molecules and Solids
J. Chem. Theor. Comput., 2009, 5, 763-769. Local reprint DOI: 10.1021/ct8005369

(92) Perdew, J.P.; Ruzsinszky, A.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E.; Constantin, L.; Zhou, X.; Burke, K.
Reply to the Comment by Ann E. Mattsson, Rickard Armiento, and Thomas R. Mattsson,
Phys. Rev. Lett. 2008, 101, 239702. Local reprint, DOI: 10.1103/PhysRevLett.101.239702

(91) Ruzsinszky, A.; Perdew, J.P.; Csonka, G. I.
Simple Charge-Transfer Model to Explain the Electrical Response of Hydrogen Chains
Phys. Rev. A 2008,78, 022513. Local reprint. DOI: 10.1103/PhysRevA.78.022513. URL: link.aps.org/abstract/PRA/v78/e022513.

(90) Csonka, G. I.; Ruzsinszky, A.; Perdew, J.P.; Grimme, S.
Improved Description of Stereo-electronic Effects in Hydrocarbons Using Semi-local Density Functional Theory
J. Chem. Theor. Comput. 2008, 4, 888. Local reprint. Supporting material. DOI: 10.1021/ct800003n Electronic Reprints URL: pubs.acs.org/cgi-bin/download.pl?ct800003n/L3Yh
(89) Ruzsinszky, A.; Perdew, J.P.; Csonka, G. I.; Scuseria, G. E.; Vydrov, O. A.;
Understanding and correcting the self-interaction error in the electrical response of hydrogen chains
Phys. Rev. A 2008, 77, 060502(R). Local reprint URL: http://link.aps.org/abstract/PRA/v77/e060502
(88) Perdew, J.P.; Ruzsinszky, A.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E.; Constantin, L.; Zhou, X.; Burke, K;
Restoring the density-gradient expansion for exchange in solids and surfaces
Phys. Rev. Lett. 2008, 100, 136406, ibid. 2009, 102, 039902 (E). Local reprint , erratum. DOI: 10.1103/PhysRevLett.100.136406, 10.1103/PhysRevLett.102.039902 [arXiv preprint1 and preprint2]. Supporting material: pdf and MSW doc forms.
(87) Perdew, J.P.; Ruzsinszky, A.; Tao, J; Csonka, G. I.; Scuseria, G. E.;
One-parameter optimization of a nonempirical meta-generalized gradient approximation for the exchange-correlation energy
Phys. Rev. A 2007, 76, 042506, Local reprint. DOI: 10.1103/PhysRevA.76.042506
(86) Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E.; Ruzsinszky, A.; Perdew, J.P.
Diminished gradient dependence of density functionals: Constraint satisfaction and self-interaction correction
J. Chem. Phys. 2007, 126, 244107 , Local reprint.
(85) Perdew, J.P.; Ruzsinszky, A.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E.; Staroverov, V. N.; Tao, J.
Exchange and Correlation in Open Systems of Fluctuating Electron Number
Phys. Rev. A 2007, 76, 040501(R), Local reprint. [arxiv Preprint]. DOI: 10.1103/PhysRevA.76.040501
(84) Ruzsinszky, A.; Perdew, J.P.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E.;
Density functionals that are one- and two- but not many-electron self-interaction free: Tests for H₂⁺, He₂⁺, LiH⁺, and Ne₂⁺
J. Chem. Phys. 2007, 126, 104102, Local reprint. Times Cited: 2
(83) Tao, J; Perdew, J.P.; Ruzsinszky, A.; Staroverov, V. N.; Scuseria, G. E.; Csonka, G. I. Meta-generalized gradient approximation: nonempirical construction and performance of a density functional,
Philos. Mag. 2007, 87, 1071. Erratum: 2008, 88, 277. (DOI: 10.1080/14786430701874943) (2006 Impact Factor: 1.354) Note that in the printed version the references are wrong. Local reprint.
(82) Ruzsinszky, A.; Perdew, J.P.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E.;
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
J. Chem. Phys. 2006, 125, 194112, Local reprint. Times Cited: 4
(81) Vydrov, O. A.; Scuseria, G. E.; Perdew, J.P.; Ruzsinszky, A.; Csonka, G. I.
Scaling down the Perdew-Zunger self-interaction correction in many-electron regions
J. Chem. Phys. 2006, 124, 094108, DOI: 10.1063/1.2176608, Local reprint. Times Cited: 5
(80) Csonka, G. I.; Ruzsinszky, A.; Perdew, J.P.
Proper Gaussian Basis Sets for Density Functional Studies of Water Dimers and Trimers
J. Phys. Chem. B. 2005, 109, 21471-21475. ACS reprint. http://dx.doi.org/10.1021/jp055443+ Local reprint. Supporting material (MSW doc) Times Cited: 6
(79) Ruzsinszky, A.; Csonka, G. I.; Perdew, J.P.
Binding Energy Curves from Nonempirical Density Functionals II. Van der Waals Bonds in Rare-gas Dimers and Alkaline-Earth Diatomics
J. Phys. Chem. A. 2005, 109, 11015-11021. ACS reprint. http://dx.doi.org/10.1021/jp053905d Local reprint Times Cited: 11
(78) Ruzsinszky, A.; Perdew, J.P.; Csonka, G. I.
Binding Energy Curves from Nonempirical Density Functionals I. Covalent Bonds in Closed-Shell and Radical Molecules
J. Phys. Chem. A. 2005, 109, 11006-11014. ACS reprint. http://dx.doi.org/10.1021/jp0534479 Local reprint C2 formatted checkpoint file Times Cited: 7
(77) Csonka, G. I.; Ruzsinszky, A.; Perdew, J.P.
Estimation, Computation and Experimental Correction of Molecular Zero-Point Vibrational Energies
J. Phys. Chem. A. 2005, 109, 6779-6789. ACS reprint.http://dx.doi.org/10.1021/jp0519464Local reprint. Times Cited: 2
(76) Perdew, J.P.; Ruzsinszky, A.; Tao, J; Staroverov, V. N.; Scuseria, G. E.; Csonka, G. I.
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
J. Chem. Phys. 2005, 123, 062201. doi:http://dx.doi.org/10.1063/1.1904565, Local reprint. Times Cited: 41
(75) Csonka, G. I.; Ruzsinszky, A.; Tao, J; Perdew J.P.
Energies of Organic Molecules and Atoms in Density Functional Theory
Int. J. Quant. Chem., 2005, 101, 506. Local reprint,
Times Cited: 15
(74) Fluorinated cellobiose and maltose as stand-ins for energy surface calculations
Alfred D. French,* Glenn P. Johnson, Anne-Marie Kelterer and Gábor I. Csonka*
Tetrahedron: Asymmetry 2005, 16, 577-586. Local reprint
Times Cited: 4

(73) Ruzsinszky, A.; Csonka, G. I.
Rapid Estimation of Enthalpies of Formation from Hartree-Fock Total Energy and Partial Charges for Compounds Containing Si, S, and Cl Atoms
J. Phys. Chem. A. 2003; 107(41) pp 8687 - 8695.
web release 2003, sept. 11.
ACS reprint. http://dx.doi.org/10.1021/jp0343990, Local reprint
(72) Ruzsinszky, A.; Kristyán, S.; Margitfalvi, J. L.; Csonka, G. I.
Rapid Estimation of Zero Point Energies of Molecules using Hartree-Fock Atomic Partial Charges
J. Phys. Chem. A. 2003, 107, 1833-1839.
ACS reprint. http://dx.doi.org/10.1021/jp027144f, Local reprint, Times Cited: 4
(71) Ruzsinszky, A.; Van Alsenoy, C.; Csonka, G. I.
Implicit Zero-Point Vibration Energy and Thermal Corrections in Rapid Estimation of Enthalpies of Formation from Hartree-Fock Total Energy and Partial Charges
J. Phys. Chem. A. 2003, 107, 736-744.
ACS reprint. http://dx.doi.org/10.1021/jp026234h, Local reprint, Times Cited: 4
(70) Ruzsinszky, A., Van Alsenoy, C., Csonka, G. I.
Optimal Selection of Partial Charge Calculation Method for Rapid Estimation of Enthalpies of Formation
J. Phys. Chem. A. 2002, 106, 12139-12150.
ACS reprint. http://dx.doi.org/10.1021/jp026913s, Local reprint, Times Cited: 5
(69) Csonka, G. I., Schubert G. A., Perczel A., Sosa, C. P., Csizmadia, I. G.
Ab Initio Conformational Space Study of Model Compounds of O-Glycosides of serinediamide
Chem. Eur. J. 2002, 8, No. 20, 4718-4733.
Local reprint. Times Cited: 2
(68) Csonka, G. I., Ruzsinszky, A., Oláh, J., Van Alsenoy, C.
Organizing Atomic Partial Charges into a Database
J. Mol. Struct. (THEOCHEM), 2002, 589-590, 1-5.
Local reprint. Times Cited: 5
(67) Csonka, G. I. Proper basis set for quantum mechanical studies of potential energy surfaces of carbohydrates
J. Mol. Struct. (THEOCHEM), 2002, 584, 1-4.
Local reprint. Times cited 28(24).

(66) Kristyán, S., Ruzsinszky, A., Csonka, G. I., The Performance of Rapid Estimation of Basis Set Error and Correlation Energy from Partial Charges (REBECEP) Method on New Molecules of G3/99 Test Set,
Theor. Chem. Acc. 2001 106, 404-411.
http://dx.doi.org/10.1007/s002140100290, Local reprint. Times cited 8(2)
(65) Kristyán, S., Ruzsinszky, A., Csonka, G. I., Accurate Thermochemistry from Corrected Hartree Fock Results: Rapid Estimation of Nearly Experimental Quality Total Energy Using the Small 6-31G(d) Basis Set,
Theor. Chem. Acc. 2001 106, 319-328.
http://dx.doi.org/10.1007/s002140100282, Local reprint.Times cited 9(3)
(64) Kristyán, S., Ruzsinszky, A., Csonka, G. I. Reproducing Gaussian-3 Total Energy Using Fitted Atomic Correlation Parameters for RECEP (Rapid Estimation of Correlation Energy from Partial Charges) Method and Hartree Fock Results,
J. Phys. Chem. A 2001, 105, 1926.
ACS reprint. http://dx.doi.org/10.1021/jp0018192, Local reprint. Times cited: 12(5)
(63) Kristyán, S., Csonka, G. I. Fitting atomic correlation parameters for RECEP (Rapid Estimation of Correlation Energy from Partial Charges) method to estimate molecular correlation energies within chemical accuracy,
J. Comput. Chem. 2001, 22, 241. DOI: 10.1002/1096-987X(20010130)22:2<241::AID-JCC11>3.0.CO;2-C.
Local reprint. Times cited: 13(6)
(62) Csonka, G. I., Sosa, C. P. Ab inito Conformational Study of Two Lewis X Analogs,
J. Phys. Chem. A 2000, 104, 7113-22.
ACS reprint from JPC A. Struture databases: chex, diol. Local reprint. Times cited: 7(6)
(61) Csonka, G. I., Sosa, C. P., Csizmadia, I. G. Ab inito Study of the Lowest Energy Conformers of Lewis X (Le^x) Trisaccharide, J. Phys. Chem. A 2000, 104, 3381-90.
ACS reprint from JPC A. Struture databases: LeX, LeXH. Local reprint. Times cited: 11(7)

(60) Kristyán, S., Csonka, G. I. New development in RECEP (Rapid Estimation of Correlation Energy from Partial Charges) method, Chem. Phys. Lett. 1999, 307, 469. Local reprint Times cited: 15(7)
(59) Éliás, K., Csonka, G., Kolossváry, I., Csizmadia, I. G. Magyar Kémiai Foly. 1998, 104, 475. Times cited: 1(1)
(58) Nagy, J., Nyitrai, J., Vágó, I., Csonka, G. I. Relative Stability and Structure of Dihydro-1,2,4-Triazines. A Theoretical Study, J. Org. Chem. 1998, 63, 5824.
ACS reprint Local reprint. Times cited: 4(4)
(57) Csonka, G. I., and Johnson, B. G. Inclusion of exact exchange for self-interaction corrected H₃ density functional potential energy surface, Theor. Chem. Acc. 1998, 99, 158-165. Local reprint. Times cited: 25(19)
(56) Kovács, A., Csonka, G. I., Keseru, G. M. Comparison of ab initio and density functional methods for the vibrational analysis of TeCl₄, Part I., J. Comput. Chem. 1998, 19, 308. Local reprint Times cited: 6(5)
(55) Csonka, G. I., Éliás, K., Kolossváry, I., Sosa, C. P., Csizmadia, I. G. Theoretical study of alternative ring forms of a-L-fucopyranose, J. Phys. Chem. A, 1998, 102, 1219-1229.
ACS reprint Local reprint Structure database. Times cited: 23(20)
(54) Ferenczy, G. G., Csonka, G. I., Náray-Szabó, G., Ángyán, J. G. SCMP-NDDO: self-consistent madelung potential method at semiempirical level for the treatment of polar molecular crystals, J. Comput. Chem. 1998, 19, 38. Times cited: 18(14)

(53) Kovács, A., Csonka, G. I. Vibrational analysis of TeCl₄. II. A HF, MP2, and Density Functional Study, Int. J. Quant. Chem., 65 (1997) 817. Local reprint.
(52) Csonka, G. I., Nguyen, N. A., Kolossváry, I. Simple tests for density functionals, J. Comput. Chem., 18 (1997) 1534. Local reprint. Times cited: 15
(51) Tóth, G., Náray-Szabó, G., Ferenczy, G. G. and Csonka, G. Monte Carlo simulation of amorphous systems with the fragment self-consistent field method, J. Mol. Struct. (THEOCHEM), reprint, 398-399 (1997) 129. Times cited: 4
(50) Sztraka, L., Csonka, G. I. Flexible ab initio geometry of methylamine and its internal rotation. J. Mol. Struct., 410-411 (1997) 387. reprint, Times cited: 4(3)
(49) Csonka, G. I., Kolossváry, I., Császár, P., Éliás, K., Csizmadia, I. G. The conformational space of pyranose rings in aldohexoses, J. Mol. Struct. (THEOCHEM), 395-396 (1997) 29. reprint, Structure database. Times cited: 25(19)
(48) Csonka, G. I., Ángyán, J. G. Origin of the problems with PM3 core repulsion function, J. Mol. Struct. (THEOCHEM), 393 (1997) 31. reprint, Times cited: 40(39)
(47) Endrédi, G., Perczel, A., Farkas, O., McAllister, M. A., Csonka, G. I., Ladik, J.; Csizmadia, I. G. Peptide Models XV. The effect of basis set size increase and electron correlation on selected minima of the ab initio 2D-Ramachandran map of For-L-Ala-NH₂, J. Mol. Struct. (THEOCHEM), 391 (1997) 15. reprint, Times cited: 12(7)
(46) Csonka, G. I., Éliás, K., Csizmadia, I. G. Ab initio and density functional study of the conformational space of ¹C₄ -L-fucose, J. Comput. Chem., 18 (1997) 330-342. Local reprint. Structure database. Times cited: 33(30)

(45) Kovács, A., Kolossváry, I., Csonka, G. I. and Hargittai, I. Theoretical study of intramolecular hydrogen bonding and molecular geometry of 2-trifluoromethylphenol, J. Comput. Chem., 17 (1996) 1804. Times cited: 20(12)
(44) Sztraka L., Csonka, G. I. A metil-amin flexibilis ab initio geometriája és az alapállapotú rotációs együtthatók közötti kapcsolat, Kém. Közl., 82 (1996) 143.
(43) Csonka, G. I., Anh, N. N., Kolossváry, I. A kémiai kötések és reakcióképesség térbeli szemléltetése és osztályozása az elektronsûrûség analízise alapján, Kém. Közl., 82 (1996) 97.
(42) Csonka, G. I., Éliás, K., Csizmadia, I. G. Relative stability of ¹C₄ and ⁴C₁ chair forms of b-D-glucose: a density functional study, Chem. Phys. Lett., 257 (1996) 49. reprint, Times cited: 60(48)
(41) Varga, F., Nemes, L., Csonka, G. I. Vibrational properties of C₂₀isomers, a semi-empirical study, J. Mol. Struct., 376 (1996) 513. reprint, Times cited: 8(8)
(40) Csonka, G. I. and Hencsei, P. The Structure of 1-Chlorosilatrane. An Ab Initio Molecular Orbital and a Density Functional Theory Study, J. Comput. Chem., 17 (1996) 767. Times cited: 14(14)
(39) Csonka, G. I. and Hencsei, P. Prediction of geometrical changes in silatranes: an ab initio molecular orbital and density functional theory study, J. Mol. Struct. (THEOCHEM), 362 (1996) 199. reprint, Times cited: 9(9)