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Ezen az oldalon az NKFI Elektronikus Pályázatkezelő Rendszerében nyilvánosságra hozott projektjeit tekintheti meg.
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Orsolya Gereben, László Pusztai: Extension of the invariant environment refinement technique + reverse Monte Carlo method of structural modelling for interpreting experimental structure factors: ..., J. Chem. Phys. 135, 084111/1-7, 2011 | Orsolya Gereben, László Pusztai: System size and trajectory length dependence of the static structure factor and the diffusion coefficient as calculated from molecular dynamics simulations: ..., J. Mol. Liq. 161, pp. 36-40, 2011 | Orsolya Gereben, László Pusztai: On the accurate calculation of the dielectric constant from molecular dynamics simulations: the case of SPC/E and SWM4-DP water, Chem. Phys. Letts. 507, 8083, 2011 | Aleksander Vrhovsek, Orsolya Gereben, Andrej Jamnik, László Pusztai: Hydrogen bonding and molecular aggregates in liquid methanol, ethanol and propanol, J. Phys. Chem. B 115, pp. 13473-13488, 2011 | Ildikó Harsányi, László Temleitner, Brigitte Beuneu, László Pusztai: Neutron and X-ray diffraction measurements on highly concentrated aqueous LiCl solutions, J. Mol. Liq. 165, pp. 94-100, 2012 | Ildikó Harsányi, Philippe A. Bopp., Aleksander Vrhovsek, László Pusztai: On the hydration structure of LiCl aqueous solutions: a Reverse Monte Carlo based combination of diffraction data and Molecular Dynamics simulations, J. Mol. Liq. 158, pp. 61-67, 2011 | Szilvia Pothoczki, László Temleitner, László Pusztai: Detailed intermolecular structure of molecular liquids containing slightly distorted tetrahedral molecules with C3v symmetry: chloroform, bromoform and methyl-iodide, J. Chem. Phys. 134, 044521/1-8, 2011 | Ohara K, Temleitner L, Sugimoto K, Kohara S, Matsunaga T, Pusztai L, Itou M, Ohsumi H, Kojima R, Yamada N, Usuki T, Fujiwara A, Takata M: he roles of the Ge-Te core network and the Sb-Te pseudo network during rapid nucleation-dominated crystallization of amorphous Ge2Sb2Te5, Advanced Functional Materials; 22, 2251-2257, DOI: 10.1002/adfm.201102940, 2012 | Gereben O, Kohara S, Pusztai L: The liquid structure of some food aromas: joint X-ray diffraction, all-atom Molecular Dynamics and Reverse Monte Carlo investigations of dimethyl sulfide, dimethyl disulf, Journal of Molecular Liquids; 169, 63-73, 2012 | Antipas GSE, Temleitner L, Karalis K, Kohara S, Pusztai L, Xenidis A: A containerless study of short-range order in high-temperature Fe-Si-Al-Ca-Mg-Cr-Cu-Ni oxide systems, Journal of Molecular Structure 1019, 151-158, 2012 | Steinczinger Zs, Pusztai L: An independent, general method for checking consistency between diffraction data and partial radial distribution functions derived from them: the example of liquid water, Condensed Matter Physics 15, 23606:1-6, 2012 | Gereben O, Pusztai L: Molecular Conformations and the Liquid Structure in Bis(methylthio)methane and Diethyl Sulfide: Diffraction Experiments vs Molecular Dynamics Simulations, J. Phys. Chem. B, 116, pp. 9114-9121, 2012 | Mile V, Gereben O, Kohara S, Pusztai L: On the Structure of Aqueous Cesium Fluoride and Cesium Iodide Solutions: Diffraction Experiments, Molecular Dynamics Simulations and Reverse Monte Carlo Modeling, J. Phys. Chem. B, 116, pp. 9758-9767, 2012 | Gereben O, Pusztai L: RMC_POT, a computer code for Reverse Monte Carlo modeling the structure of disordered systems containing molecules of arbitrary complexity, Journal of Computational Chemistry, 2012 | Temleitner L, Pusztai L, Rubio-Arroyo MF, Aguilar-Lopez S, Klimova T, Pizio O: Microscopic and mesoscopic structural features of an activated carbon sample, prepared from sorghum via activation by phosphoric acid, Materials Research Bulletin, 47, pp. 4409-4413, 2012 | Harsányi I, Pusztai L: Hydration structure in concentrated aqueous lithium chloride solutions: A reverse Monte Carlo based combination of molecular dynamics simulations and diffraction data, J. Chem. Phys. 137, 204503/1-9, 2012 | Pothoczki Sz, Temleitner L, Pusztai L: Determination of molecular orientational correlations in disordered systems from diffraction data, Advances in Chemical Physics; 150, pp. 143-168, 2012 | Voleska I, Akola J, Jóvári P, Gutwirth J, Wagner T, Yannopoulos SN, Jones RO: Structure, electronic, and vibrational properties of glassy Ga11Ge11Te78: Experimentally constrained density functional study, Phys Rev B; 86, 094108/1-9, 2012 | Kaban I, Jóvári P, Wang R-P, Luther-Davies B, Mattern N, Eckert J: Structural investigations of Ge5AsxSe95-x and Ge15AsxSe85-x glasses using x-ray diffraction and extended x-ray fine structure spectroscopy, J Phys.: Condensed Matter; 24, 385802:1-7, 2012 | Chrissanthopoulos A, Jóvári P, Kaban I, Gruner S, Kavetskyy T, Borc J, Wang W, Ren J, Chen G, Yannopoulos SN: Structure of AgI-doped Ge–In–S glasses: Experiment, reverse Monte Carlo modelling, and density functional calculation, J Solid State Chem; 192, 7-15, 2012 | Amir Hossein Taghvaei, Mihai Stoica, Mohsen Samadi Khoshkhoo, Ivan Kaban, Jozef Bednarčik, Pál Jóvári, Kamal Janghorban, Jürgen Eckert: DSC, XRD and TEM characterization of glassy Co40Fe22Ta8B30 alloy with very high thermal stability, Materials Letters, Volume 93, Pages 322-325, 2013 | P. Jóvári, Y. Sutou, I. Kaban, Y. Saito, J. Koike: Fourfold coordinated Te atoms in amorphous GeCu2Te3 phase change material, Scripta Materialia, Volume 68, Issue 2, Pages 122-125, 2013 | Ohara K, Temleitner L, Sugimoto K, Kohara S, Matsunaga T, Pusztai L, Itou M, Ohsumi H, Kojima R, Yamada N, Usuki T, Fujiwara A, Takata M: he roles of the Ge-Te core network and the Sb-Te pseudo network during rapid nucleation-dominated crystallization of amorphous Ge2Sb2Te5, Advanced Functional Materials; 22, 2251-2257, DOI: 10.1002/adfm.201102940, 2012 | Steinczinger Zs, Pusztai L: An independent, general method for checking consistency between diffraction data and partial radial distribution functions derived from them: the example of liquid water, Condensed Matter Physics 15, 23606:1-6, 2012 | Antipas GSE, Temleitner L, Karalis K, Pusztai L, Xenidis A: Atomic order and cluster energetics of a 17 wt% Si-based glass versus the liquid phase, JOURNAL OF PHYSICS-CONDENSED MATTER 25:(45) Paper 454206. 7 p. , 2013 | Charpentier F, Starecki F, Doualan JL, Jóvári P, Camy P, Troles J, Belin S, Bureau B, Nazabal V: Mid-IR luminescence of Dy3+ and Pr3+ doped Ga5Ge20Sb10S(Se)65 buUR - glasses and fibers, MATERIALS LETTERS 101: pp. 21-24., 2013 | Gereben O, Pusztai L: Conformational analysis of bis(methylthio)methane and diethyl sulfide molecules in the liquid phase: reverse Monte Carlo studies using classical interatomic potential fun, JOURNAL OF PHYSICS-CONDENSED MATTER 25:(45) Paper 454201. 13 p., 2013 | Gereben O, Pusztai L: The liquid structure of tetrachloroethene: Molecular dynamics simulations and reverse Monte Carlo modeling with interatomic potentials, JOURNAL OF CHEMICAL PHYSICS 139:(16) Paper 164509. 10 p., 2013 | Harsanyi I, Pusztai L, Jovari P, Beuneu B: Acidic properties of aqueous phosphoric acid solutions: a microscopic view, JOURNAL OF PHYSICS-CONDENSED MATTER 25:(45) Paper 454215. 5 p., 2013 | Jóvári P, Piarristeguy A, Escalier R, Kaban I, Bednarčik J, Pradel A: Short range order and stability of amorphous GexTe 100-x alloys (12 ≤ x ≤ 44.6), JOURNAL OF PHYSICS-CONDENSED MATTER 25:(19) Paper 195401. , 2013 | Kaban I, Jóvári P, Kokotin V, Shuleshova O, Beuneu B, Saksl K, Mattern N, Eckert J, Greer AL: Local atomic arrangements and their topology in Ni-Zr and Cu-Zr glassy and crystalline alloys, ACTA MATERIALIA 61:(7) pp. 2509-2520. , 2013 | Pothoczki S, Temleitner L, Pardo LC, Cuello GJ, Rovira-Esteva M, Tamarit JL: Comparison of the atomic level structure of the plastic crystalline and liquid phases of CBr2Cl2: Neutron diffraction and reverse Monte Carlo modelling, JOURNAL OF PHYSICS-CONDENSED MATTER 25:(45) Paper 454216. 14 p. , 2013 | Rátkai L, Kaban I, Wágner T, Kolář J, Valková S, Voleská I, Beuneu B, Jóvári P: Silver environment and covalent network rearrangement in GeS3-Ag glasses, JOURNAL OF PHYSICS-CONDENSED MATTER 25:(45) Paper 454210. , 2013 | Shimakura H, Kawakita Y, Ohara K, Pusztai L, Wakisaka Y, Takeda S: Inter-molecular correlations in liquid Se2Br2, JOURNAL OF PHYSICS-CONDENSED MATTER 25:(45) Paper 454221. 8 p., 2013 | Steinczinger Z, Pusztai L: Comparison of the TIP4P-2005, SWM4-DP and BK3 interaction potentials of liquid water with respect to their consistency with neutron and X-ray diffraction data of pure wat, CONDENSED MATTER PHYSICS 16:(4) Paper 43604. 8 p., 2013 | Temleitner L, Pusztai L: The origin of diffuse scattering in crystalline carbon tetraiodide, JOURNAL OF PHYSICS-CONDENSED MATTER 25:(45) Paper 454209. 6 p., 2013 | Karalis K , Temleitner L , Antipas GSE , Pusztai L , Xenidis A: Experimentally constrained atomic order probing of a Si-Al composite glass, PHILOSOPHICAL MAGAZINE 94:(8) pp. 792-800. , 2014 | Kohara S , Tajiri H , Song CH , Ohara K , Temleitner L , Sugimito K , Fujiwara A , Pusztai L , Usuki T , Hosokawa S , Benino Y , Kitamura N , Fukumi K: Anomalous x-ray scattering studies of functional disordered materials, JOURNAL OF PHYSICS-CONFERENCE SERIES 502:(1) Paper 012014. 6 p. , 2014 | Pothoczki S , Temleitner L , Pusztai L: The structure of PX3 (X = Cl, Br, I) molecular liquids from X-ray diffraction, molecular dynamics simulations, and reverse Monte Carlo modeling, JOURNAL OF CHEMICAL PHYSICS 140:(5) Paper 054504. 9 p. , 2014 | Temleitner L.: Structure determination of liquid carbon tetrabromide via a combination of x-ray and neutron diffraction data and Reverse Monte Carlo modelling, JOURNAL OF MOLECULAR LIQUIDS 197: pp. 204-210. , 2014 | Kaban I , Jóvári P , Waske A , Stoica M , Bednarčik J , Beuneu B , Mattern N , Eckert J: Atomic structure and magnetic properties of Fe-Nb-B metallic glasses, JOURNAL OF ALLOYS AND COMPOUNDS 586:(Suppl1) pp. S189-S193. , 2014 | Jóvári P , Lucas P , Yang Z , Bureau B , Kaban I , Beuneu B , Bednarčik J: Short-Range Order in Ge-As-Te Glasses, JOURNAL OF THE AMERICAN CERAMIC SOCIETY 97:(5) pp. 1625-1632., 2014 | Akola J , Jovari P , Kaban I , Voleska I , Kolar J , Wagner T , Jones RO: Structure, electronic, and vibrational properties of amorphous AsS2 and AgAsS2: Experimentally constrained density functional study, PHYSICAL REVIEW B CONDENSED MATTER AND MATERIALS PHYSICS 89:(6) Paper 064202. 9 p. , 2014 | Gereben O, Pusztai L: Understanding the structure of molecular liquids via combinations of molecular dynamics simulations and Reverse Monte Carlo modeling: Handling information deficiency, Journal of Non-Crystalline Solids 407, pp. 213–219, 2015 | Gereben O, Pusztai L: Investigation of the Structure of Ethanol/Water Mixtures by Molecular Dynamics Simulation I: Analyses Concerning the Hydrogen-Bonded Pairs, Journal of Physical Chemistry B; 119, pp 3070–3084, 2015 | Gereben O: Ring structure analysis of ethanol–water mixtures, J. Mol. Liq. 211, Pages 812-820, 2015 | Gereben O: Lacunarity analysis of atomic configurations: Application to ethanol-water mixtures, Phys. Rev. E 92, 033305, 2015 | Sanchez V, Noya EG, Temleitner L, Pusztai L: Reverse Monte Carlo modeling: the two distinct routes of calculating the experimental structure factor, Journal of Molecular Liquids; 207, pp. 211-215, 2015 | Galicia-Andres E, Pusztai L, Temleitner L, Pizio O: Microscopic structure of methanol–water mixtures: Synchrotron X-ray diffraction experiments and molecular dynamics simulations over the entire composition range, Journal of Molecular Liquids; 209, pp. 586-595, 2015 | Galicia-Andres E, Dominguez H, Pusztai L, Pizio O: Composition dependence of thermodynamic, dynamic and dielectric properties of water–methanol model mixtures. Molecular dynamics simulation results with the OPLS-AA model for methanol, J. Mol. Liq. Volume 212, Pages 70-78, 2015 | Galicia-Andres E, Dominguez H, Pusztai L, Pizio O: On the composition dependence of thermodynamic, dynamic and dielectric properties of water-methanol model mixtures. Molecular dynamics simulation results, Condensed Matter Physics, vol. 18, No. 4, p. 43602, 2015 | Pothoczki Sz, Temleitner L, Pusztai L: Structure of Neat Liquids Consisting of (Perfect and Nearly) Tetrahedral Molecules, Chemical Reviews; 115, No. 24, pp 13308–13361, 2015 | A. A. Piarristeguy, M. Micoulaut, R. Escalier, P. Jóvári, I. Kaban, J. van Eijk, J. Luckas, S. Ravindren, P. Boolchand and A. Pradel: Structural singularities in GexTe100−x films, J. Chem. Phys. 143, 074502, 2015 | I. Pethes, I. Kaban, R-P Wang, B. Luther-Davies, P. Jóvári: Short range order in Ge-As-Se glasses, Journal of Alloys and Compounds 623, 454, 2015 | I. Pethes, R. Chahal, V. Nazabal, C. Prestipino, A. Trapananti, C. Pantalei, B. Beuneu, B. Bureau, P. Jóvári: Short range order in Ge-Ga-Se glasses, J. Alloys and Compounds 651, 578-584, 2015 | I. Kaban, P. Jóvári, B. Escher, D. T. Tran, G. Svensson, M.A. Webb, T. Regier, V. Kokotin, B. Beuneu, T. Gemming, J. Eckert: Atomic structure and formation of CuZr-Al bulk metallic glasses and composites, Acta Materialia, 100, 369-376, 2015 |
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