FHI
The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universität zu Berlin

Person

Jingkai Quan

Quan

Member since 01/2021
Phone: +49 30 8413 4823
Room: T 1.15
Email: quan@fhi.mpg.de

RESEARCH TOPICS

will be announced

METHODS

will be announced

2022

Articles

  1. L. Boeri, R.G. Hennig, P.J. Hirschfeld, G. Profeta, A. Sanna, E. Zurek, W.E. Pickett, M. Amsler, R. Dias, M. Eremets, C. Heil, R. Hemley, H. Liu, Y. Ma, C. Pierleoni, A. Kolmogorov, N. Rybin, D. Novoselov, V.I. Anisimov, A.R. Oganov, C.J. Pickard, T. Bi, R. Arita, I. Errea, C. Pellegrini, R. Requist, E.K.U. Gross, E.R. Margine, S.R. Xie, Y. Quan, A. Hire, L. Fanfarillo, G.R. Stewart, J.J. Hamlin, V. Stanev, R.S. Gonnelli, E. Piatti, D. Romanin, D. Daghero and R. Valenti,
    The 2021 Room-Temperature Superconductivity Roadmap.
    Journal of Physics: Condensed Matter 34 (18), 183002 (2022); https://doi.org/10.1088/1361-648X/ac2864
    Download: pdf

  2. M. F. Langer, A. Goeßmann, and M. Rupp,
    Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning.
    npj Computational Materials 8, 41 (2022); https://doi.org/10.1038/s41524-022-00721-x
    Download: pdf

  3. A. M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A. V. Arbuznikov, P. W. Ayers, E. J. Baerends, V. Barone, P. Calaminici, E. Cancès, E. A. Carter, P. K. Chattaraj, H. Chermette, I. Ciofini, T. D. Crawford, F. De Proft, J. F. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P. M. W. Gill, P. Gori-Giorgi, A. Görling, T. Gould, S. Grimme, O. Gritsenko, H. J. A.Jensen, E. R. Johnson, R. O. Jones, M. Kaupp, A. M. Köster, L. Kronik, A. I. Krylov, S. Kvaal, A. Laestadius, M. Levy, M. Lewin, S. Liu, P.-F. Loos, N. T. Maitra, F. Neese, J. P. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D. R. Salahub, M. Scheffler, P. Schwerdtfeger, V. N. Staroverov, J. Sun, E. Tellgren, D. J. Tozer, S. B. Trickey, C. A. Ullrich, A. Vela, G. Vignale, T. A. Wesolowski, X. W. Yang,
    DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science.
    Phys. Chem. Chem. Phys. 24, 28700-28781 (2022); https://doi.org/10.1039/D2CP02827A
    Download: pdf

2021

Articles

  1. K. Fidanyan, I. Hamada and M. Rossi,
    Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)
    Advanced Theory and Simulations 4 (4), 2000241 (2021); https://doi.org/10.1002/adts.202000241
    Download: pdf
  2. C. Koenig, V. Krewald, M. Roemelt and M. Rossi (Eds.),
    Special Issue: Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL.
    International Journal of Quantum Chemistry 121 (3), (2021); https://doi.org/10.1002/qua.26587
    Download: pdf
  3. D. Maksimov, C. Baldauf and M. Rossi,
    The conformational space of a flexible amino acid at metallic surfaces.
    International Journal of Quantum Chemistry 121 (3), e26369 (2021); https://doi.org/10.1002/qua.26369
    Download: pdf

2020

Articles

  1. H.E.Sauceda, S. Chmiela, I. Poltavsky, K.-R. Müller and A. Tkatchenko,
    Construction of Machine Learned Force Fields with Quantum Chemical Accuracy: Applications and Chemical Insights. In: Machine Learning Meets Quantum Physics. (Eds.): K.T. Schütt, S. Chmiela, O.A. von Lilienfeld, A. Tkatchenko, K. Tsuda, and K.-R. Müller. (Lecture Notes in Physics, Vol. 968). Springer, Cham, 277–307 (2020). ISBN 978-3-030-40245-7; https://doi.org/10.1007/978-3-030-40245-7_14
    Reprint download: pdf

2018

Articles

  1. T. Kumagai, J.N. Ladenthin, Y. Litman, M. Rossi, L. Grill, S. Gawinkowski, J. Waluk, and M. Persson,
    Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au. J. Chem. Phys. 148, 102330 (2018); https://doi.org/10.1063/1.5004602

  2. Y. Litman, D. Donadio, M. Ceriotti, and M. Rossi,
    Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature. J. Chem. Phys. 148, 102320 (2018); https://doi.org/10.1063/1.5002537

  3. M. Rossi, V. Kapil, and M. Ceriotti,
    Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation. J. Chem. Phys. 148, 102301 (2018);  https:/doi.org/10.1063/1.4990536

2017

Articles

  1. K.T. Schütt, F. Arbabzadah, S. Chmiela, K.R. Müller, and A. Tkatchenko,
    Quantum-chemical insights from deep tensor neural networks. Nat. Commun. 8, 13890 (2017).
    Reprint download: pdf DOI: 10.1038/ncomms13890.

2016

Articles

  1. J. Flick,
    Exact nonadiabatic many-body dynamics – electron-phonon coupling in photoelectron spectroscopy and light-matter interactions in quantum electrodynamical density-functional theory . HU Berlin, 2016.
    Reprint download: pdf

Habilitation

  1. J. Flick,
    Exact nonadiabatic many-body dynamics – electron-phonon coupling in photoelectron spectroscopy and light-matter interactions in quantum electrodynamical density-functional theory . HU Berlin, 2016.
    Reprint download: pdf

Ph.D. Thesis

  1. J. Flick,
    Exact nonadiabatic many-body dynamics – electron-phonon coupling in photoelectron spectroscopy and light-matter interactions in quantum electrodynamical density-functional theory . HU Berlin, 2016.
    Reprint download: pdf

Articles

  1. A. Pecina, R. Meier, J. Fanfrlík, M. Lepsík, J. Rezác, P. Hobza, and C. Baldauf,
    The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein–ligand interactions and implicit COSMO solvation. Chem Comm. 52, 3312-3315 (2016).
    Reprint download: pdf
  2. I. Poltavsky and A. Tkatchenko,
    Modeling quantum nuclei with perturbed path integral molecular dynamics. Chem. Sci. 7, 1368 (2016).
    Reprint download: pdf DOI: 10.1039/C5SC03443D.

2015

Articles

  1. W. Liu, F. Maaß, M. Willenbockel, Ch. Bronner, M. Schulze, S. Soubatch, F.S. Tautz, P. Tegeder, and A. Tkatchenko,
    Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals. Phys. Rev. Lett. 115, 036104 (2015).
    Reprint download: pdf

2014

Articles

  1. E.C. Beret, M. van Wijk, and L.M. Ghiringhelli,
    Reaction cycles and poisoning in catalysis by gold clusters: a thermodynamics approach. Int. J. Quant. Chem. 114, 57-65 (2014).
    Reprint download: pdf
  2. Y. Peng, L.M. Ghiringhelli, and H. Appel,
    A quantum reactive scattering perspective on electronic nonadiabaticity. Eur. Phys. J. B 87, 1-13 (2014).
    Reprint download: pdf
  3. M. Ruggenthaler, J. Flick, C. Pellegrini, H. Appel, I.V. Tokatly, and A. Rubio,
    Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory. Phys. Rev. A 90, 012508 (2014).
    Reprint download: pdf

2013

Articles

  1. L. Delle Site, L.M. Ghiringhelli, and D.M. Ceperley
    Electronic Energy Functionals: Levy-Lieb Principle within the Ground State Path Integral Quantum Monte Carlo. Int. J. Quant. Chem. 113, 155-160 (2013).
    Reprint download: pdf.
  2. G. Mercurio, R.J. Maurer, W. Liu, S. Hagen, F. Leyssner, P. Tegeder, J. Meyer, A. Tkatchenko, S. Soubatch, K. Reuter, and F.S. Tautz.
    Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111). Phys. Rev. B 88, 035421 (2013).
    Reprint download: pdf. DOI: 10.1103/PhysRevB.88.035421.
  3. C.A. Rozzi, S.M. Falke, N. Spallanzani, A. Rubio, E. Molinari, D. Brida, M. Maiuri, G. Cerullo, H. Schramm, J. Christoffers, and C. Lienau,
    Quantum Coherence Controls the Charge Separation in a Prototypical Artificial Light-Harvesting System. Nat. Commun. 4, 1602 (2013).
    Reprint download: pdf

2011

Articles

  1. H. Appel, and M. Di Ventra,
    Stochastic quantum molecular dynamics for finite and extended systems. Chem. Phys. 391, 27 (2011).
    Reprint download: pdf
  2. C.S. Guo, K. Hermann, M. Hävecker, J.P. Thielemann, P. Kube, L.J. Gregoriades, A. Trunschke, J. Sauer, and R. Schlögl,
    Structural Analysis of Silica-Supported Molybdena Based on X-ray Spectroscopy: Quantum Theory and Experiment. J. Phys. Chem. C 115, 15449-15458 (2011).
    Reprint download: pdf

2010

Articles

  1. T. Hammerschmidt, P. Kratzer, and M. Scheffler,
    "Erratum: Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots" Phys. Rev. B 77, 235303 (2008) (2 pages). Phys. Rev. B 81, 159905(E) (2010).
    Reprint download: pdf
  2. A.G. Sanfilippo,
    "An ab-initio study of bilayer graphene using higher order quantum chemical methods". FU Berlin, 2010.
  3. Q. Yan, P. Rinke, M. Scheffler, and C.G. Van de Walle,
    "Role of strain in polarization switching in semipolar InGaN/GaN quantum wells" (3 pages). Appl. Phys. Lett. 97, 181102 (2010).
    Reprint download: pdf

2009

Articles

  1. A.D. Güçlü, C.J. Umrigar, H. Jiang, and H.U. Baranger,
    "Localization in an inhomogeneous quantum wire" (4 pages). Phys. Rev. B 80, 201302(R) (2009).
    Reprint download: pdf
  2. P. Kratzer, A. Chakrabarti, Q.K.K. Liu, and M. Scheffler,
    "Theory of shape evolution of InAs quantum dots on In0:5Ga0:5As/InP(001) substrate" (16 pages). New J. Phys. 11, 073018 (2009).
    Reprint download: pdf
  3. M. Richter, A. Carmele, S. Butscher, N. Bücking, F. Milde, P. Kratzer, M. Scheffler, and A. Knorr,
    "Two-dimensional electron gases: Theory of ultrafast dynamics of electron-phonon interactions in graphene, surfaces, and quantum wells" (7 pages). J. Appl. Phys. 105, 122409 (2009).
    Reprint download: pdf

2008

Articles

  1. T. Hammerschmidt, P. Kratzer, and M. Scheffler,
    "Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots" (16 pages). Phys. Rev. B 77, 235303 (2008).
    Reprint download: pdf
  2. M. Richter, S. Butscher, N. Bücking, F. Milde, C. Weber, P. Kratzer, M. Scheffler, and A. Knorr,
    "Theory of ultrafast dynamics of electron-phonon interactions in two dimensional electron gases: Semiconductor quantum wells, surfaces and graphene". In: Advances in Solid State Physics 48. (Ed.) R. Haug. Springer 2008, 281-292. ISBN 978-3-540-85858-4.
    Preprint download: pdf
  3. S. Shallcross, S. Sharma, and O.A. Pankratov,
    "Quantum interference at the twist boundary in graphene". Phys. Rev. Lett. 101, 056803 (2008).
    Reprint download: pdf

2007

Articles

  1. R. Kunert, R., E. Schöll, T. Hammerschmidt, and P. Kratzer,
    "Strain field calculations of quantum dots - a comparison study of two methods". In: Physics of Semiconductors: 28th Int. Conf. on the Physics of Semiconductors (ICPS-28). (Eds.) W. Jantsch, F. Schäffler. AIP Conf. Proc. 893, Springer Berlin 2007, 73-74. ISBN 978-0-7354-0397-0.
    Reprint download: pdf
  2. R. Santoprete, P. Kratzer, M. Scheffler, R.B. Capaz, and B. Koiller,
    "Effect of post-growth annealing on the optical properties of InAs/GaAs quantum dots: A tight-binding study " (8 pages). J. Appl. Phys. 102, 023711 (2007).
    Reprint download: pdf
  3. M. Winkelnkemper, M., R. Seguin, S. Rodt, A. Schliwa, L. Reißmann, A. Strittmatter, A. Hoffmann, and D. Bimberg,
    "Polarized emission lines from A- and B-type excitonic complexes in single InGaN/GaN quantum dots" (4 pages). J. Appl. Phys. 101, 113708 (2007).
    Reprint download: pdf

2006

Articles

  1. T. Hammerschmidt,
    "Growth simulations of InAs/GaAs quantum dots". TU Berlin 2006.
    Reprint download: pdf
  2. P. Kratzer, Q.K.K. Liu, P. Acosta-Diaz, C. Manzano, G. Costantini, R. Songmuang, A. Rastelli, O.G. Schmidt, and K. Kern,
    "Shape transition during epitaxial growth of InAs quantum dots on GaAs(001): Theory and experiment" (8 pages). Phys. Rev. B 73, 205347 (2006).
    Reprint download: pdf
  3. R. Seguin, A. Schliwa, T.D. Germann, S. Rodt, K. Pötschke, A. Strittmatter, U.W. Pohl, D. Bimberg, M. Winkelnkemper, T. Hammerschmidt, and P. Kratzer,
    "Control of fine-structure splitting and excitonic binding energies in selected individual InAs/GaAs quantum dots" (3 pages). Appl. Phys. Lett. 89, 263109 (2006).
    Reprint download: pdf
  4. M. Winkelnkemper, A. Schliwa, and D. Bimberg,
    "Interrelation of structural and electronic properties in InxGa1-xN/GaN quantum dots using an eight-band k · p model" (12 pages). Phys. Rev. B 74, 155322 (2006).
    Reprint download: pdf
  5. D.K. Yu, M. Scheffler, and M. Persson,
    "Quantum size effect in Pb(100) films: Role of symmetry and implications for film growth" (4 pages). Phys. Rev. B 74, 113401 (2006).
    Reprint download: pdf

2005

Articles

  1. T. Hammerschmidt and P. Kratzer,
    "Role of strain relaxation during different stages of InAs quantum dot growth". In: Physics of Semiconductors: 27th Int. Conf. on the Physics of Semiconductors (ICPS-27). (Eds.) J. Menéndez, C.G. Van de Walle. AIP Confer. Proc. 772. American Institute of Physics 2005, 601-602. ISBN 0-7354-0257-4.
    Reprint download: pdf
  2. E. Penev, E. and P. Kratzer,
    "First-principles study of InAs/GaAs(001) heteroepitaxy". In: Proc. of the NATO ARW on Quantum Dots: Fundamentals, Applications, and Frontiers (Crete, Greece, July 20-24, 2003), NATO Science Series II: Mathematics, Physics and Chemistry, Vol. 190. (Eds.) B.A. Joyce, P.C. Kelires, A.G. Naumovets, D.D. Vvedensky. Springer The Netherlands 2005, 27-42. ISBN 1-4020-3314-1.
    Reprint download: pdf
  3. R. Santoprete, B. Koiller, R.B. Capaz, P. Kratzer, and M. Scheffler,
    "Strain effects on the electronic and optical properties of InAs/GaAs quantum dots: Tight-binding study". In: Physics of Semiconductors: 27th Int. Conf. on the Physics of Semiconductors (ICPS-27). (Eds.) J. Menéndez, C.G. Van de Walle. AIP Conf. Proc. 772. American Institute of Physics 2005, 745-746. ISBN 0-7354-0257-4.
    Reprint download: pdf

2004

Articles

  1. A. Badinski,
    "Electronic correlation calculations of small molecules with quantum Monte Carlo methods". TU Berlin 2004.
    Reprint download: pdf

2003

Articles

  1. R. Santoprete, B. Koiller, R.B. Capaz, P. Kratzer, Q.K.K. Liu, and M. Scheffler,
    "Tight-binding study of the influence of the strain on the electronic properties of InAs/GaAs quantum dots" (9 pages). Phys. Rev. B 68, 235311 (2003).
    abs,src,ps, European mirror: abs,src,ps

2002

Articles

  1. C. Filippi, S.B. Healy, P. Kratzer, E. Pehlke, and M. Scheffler,
    "Quantum Monte Carlo calculations of H2 dissociation on Si(001)". Phys. Rev. Lett. 89, 166102 (2002).
    Reprint download: pdf
  2. G.-J. Kroes, A. Gross, E.-J. Baerends, M. Scheffler, and D.A. McCormack,
    "Quantum theory of dissociative chemisorption on metal surfaces". Acc. Chem. Res. 35, 193-200 (2002).
    Reprint download: pdf
  3. M. Scheffler and P. Kratzer,
    "Ab inito thermodynamics and statistical mechanics of diffusion, growth, and self-assembly of quantum dots". In: Atomistic Aspects of Epitaxial Growth. (Eds.) M. Kotrla, N.I. Papanicolaou, D.D. Vvedensky, and L.T. Wille. Kluwer Academic Publishers, Dordrecht 2002, 355-369.

2001

Articles

  1. L. Aballe, C. Rogero, P. Kratzer, S. Gokhale, and K. Horn,
    "Probing interface electronic structure with overlayer quantum-well resonances: Al/Si(111)". Phys. Rev. Lett. 87, 156801 (2001).
    Reprint download: pdf
  2. S.B. Healy, C. Filippi, P. Kratzer, E. Penev, and M. Scheffler,
    "The role of electronic correlation in the Si(100) reconstruction: a quantum Monte Carlo study". Phys. Rev. Lett. 87, 016105 (2001).
    Reprint download: pdf

2000

Articles

  1. M. Scheffler, P. Kratzer, and L.G. Wang,
    "Ab initio thermodynamics and statistics of semiconductor growth, and self-assembly of quantum dots". In: Proc. 4th Symposium on Atom-Scale Surface and Interface Dynamics, No. 9: JSPS Research for the Future Program "Atom-Scale Surface and Interface Dynamics". Japan Society for the Promotion of Science, March 2000, 3-7.
    Reprint download as: gzipped PostScript. ps.gz
  2. L.G. Wang, P. Kratzer, N. Moll, and M. Scheffler,
    "Size, shape, and stability of InAs quantum dots on the GaAs(001) substrate". Phys. Rev. B 62, 1897-1904 (2000).
    Reprint download as: PDF and gzipped PostScript. pdf, ps.gz

1999

Articles

  1. A.M. Chaka, M. Scheffler,
    "Quantum mechanics and the automobile: Tailoring the reactivity of sulfur for lubricant applications". ACS Preprints 44, 297-301 (1999).
  2. A. Eichler, J. Hafner, A. Groß, and M. Scheffler,
    "Rotational effects in the dissociation of H2 on metal surfaces studied by ab initio quantum-dynamics calculations". Chem. Phys. Lett. 311, 1-7 (1999).
    Reprint download: pdf
  3. A. Eichler, J. Hafner, A. Groß, and M. Scheffler,
    "Trends in the chemical reactivity of surfaces studied by ab initio quantum-dynamics calculations". Phys. Rev. B 59, 13297-13300 (1999).
    Reprint download as: PDF and gzipped PostScript. pdf ,ps.gz
  4. J. Platen, A. Kley, C. Setzer, K. Jacobi, P. Ruggerone, and M. Scheffler,
    "The importance of high-index surfaces for the morphology of GaAs quantum dots". J. Appl. Phys. 85, 3597-3601 (1999).
    Reprint download as: PDF and gzipped Postscript. pdf ,ps.gz

1998

Articles

  1. A. Gross and M. Scheffler,
    "Ab initio quantum and molecular dynamics of the dissociative adsorption of hydrogen on Pd(100)". Phys. Rev. B 57, 2493-2506 (1998).
    Reprint download: pdf
  2. A. Gross, C.-M. Wei, and M. Scheffler,
    "Poisoning of hydrogen dissociation at Pd(100) by adsorbed sulfur studied by ab initio quantum dynamics and ab initio molecular dynamics". Surf. Sci. 416, L1095-L1100 (1998).
    Reprint download: pdf
  3. N. Moll, M. Scheffler, and E. Pehlke,
    "Influence of surface stress on the equilibrium shape of strained quantum dots". Phys. Rev. B 58, 4566-4571 (1998).
    Reprint download: pdf
  4. N. Moll,
    "Theorie der Form und Stabilität von Quantenpunkten auf III-V-Halbleitern". TU Berlin 1998.

1997

Articles

  1. F. Grosse,
    "Simulation des Wachstums und Berechnung optischer Eigenschaften von Halbleiterquantenstrukturen". HU Berlin 1997.
  2. E. Pehlke, N. Moll, A. Kley, and M. Scheffler,
    "Shape and stability of quantum dots". Appl. Phys. A 65, 525-534 (1997).
    Reprint download: pdf, abs, ps(gzipped), European mirror: abs, ps(gzip)
  3. E. Pehlke, N. Moll, and M. Scheffler,
    "The equilibrium shape of quantum dots". In: Proc. VI Italian-Swiss Workshop on Advances in Computational Materials Science, Eds. V. Fiorentini, F. Meloni. Conf. Proc. 55, Italian Physical Society, Bologna 1997, 23-32.
    Reprint download: abs, src, ps, European mirror: abs, src, ps

1996

Articles

  1. A. Gross,
    "Dynamical quantum processes of molecular beams at surfaces: Dissociative adsorption of hydrogen on metal surfaces", Surf. Sci. 363, 1-10 (1996).
    Reprint download: pdf
  2. A. Gross, S. Wilke, and M. Scheffler,
    "Six-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(100): no need for a molecular precursor adsorption state", Surf. Sci. 357-358, 614-618 (1996).
    Reprint download: pdf
  3. E. Pehlke, N. Moll, and M. Scheffler,
    "The equilibrium shape of InAs quantum dots grown on a GaAs(001) substrate", In: Proc. 23rd Int. Conf. on the Physics of Semiconductors, Eds. M. Scheffler, R. Zimmermann. World Scientific, Singapore 1996, 1301-1304.
    Reprint download: abs, src, ps

1995

Articles

  1. A. Groß,
    "The role of lateral surface corrugation for the quantum dynamics of dissociative adsorption and associative desorption", J. Chem. Phys. 102, 5045-5058 (1995).
  2. A. Gross, S. Wilke, and M. Scheffler,
    "Six-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(100): Steering and steric effects", Phys. Rev. Lett. 75, 2718-2721 (1995).
    Reprint download: pdf
  3. N. Linder, P. Kiesel, M. Kneissl, B. Knüpfer, S. Quassowski, and G.H. Döhler,
    "Linearity of double heterostructure electroabsorptive waveguide modulators", IEEE J. of Quantum Electronics 31, 1674-1681 (1995).

1994

Articles

  1. A. Gross, B. Hammer, M. Scheffler, and W. Brenig,
    "High-dimensional quantum dynamics of adsorption and desorption of H2 at Cu(111)", Phys. Rev. Lett. 73, 3121-3124 (1994).
    Reprint download: pdf
  2. J. Haber, R. Tokarz, and M. Witko,
    "Quantum-chemical description of the oxidation of alkylaromatic molecules on vanadium oxide catalysts", In: Studies in Surface Science and Catalysis: New Developments in Selective Oxidation, Eds. V.C. Corberán, S.V. Bellón. Elsevier, Amsterdam 1994, 739-748.

1993

Articles

  1. A. Bosin, V. Fiorentini, A. Lastri, and G.B. Bachelet,
    "Pseudohamiltonians and quantum Monte Carlo", In: Mat. Res. Soc. Symp. Proc., Eds. J. Broughton, P. Bristowe, J. Newsam. Material Research Society, Pittsburgh 1993, MRS Proc. 291, 21-26.
  2. M. Witko, J. Haber, and R. Tokarz,
    "Adsorption of toluene on vanadium pentoxide surfaces. Quantum chemical study", J. Mol. Catal. 82, 457-466 (1993).

1992

Articles

  1. G. Doyen and D. Drakova,
    "Model hamiltonian approach to adsorption theory". Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis, Ed. F. Ruette. Kluwer, Amsterdam 1992, 139-180.

1991

Articles

  1. A.T. Paxton, P. Gumbsch, and M. Methfessel,
    "A quantum-mechanical calculation of the theoretical strength of metals", Phil. Mag. Lett. 63, 267-274 (1991).

1990

Articles

  1. M.J. Caldas, A. Fazzio, J. Dabrowski, and M. Scheffler,
    "Anion-Antisite Defects in GaAs: As and Sb", In: Internat. Journal of Quantum Chemistry: Quantum Chemistry Symposium 24, 563-567 (1990).

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