Publications

2017

  1. Towards Interoperability - Bridging the Data Exchange Gap Between Atomistic Simulations and Larger Scale Models
    David Reith, Mikael Christensen, Walter Wolf, Volker Eyert, Erich Wimmer, Georg Schmitz, Ralph Altenfeld, Markus Apel, Gottfried Laschet, Bernd Böttger
    ICME 2017
    doi:

2015

  1. 20 Most Promising Chemical Technology Solution Providers
    CIO Review
    doi:
  2. Characterization of bismuth–cerium-molybdate selective propylene ammoxidation catalysts
    James F Brazdil, Mark A Toft, Sean S Y Lin, Stephen T McKenna, Gerry Zajac, James A Kaduk, and Joseph T Golab.
    ApplCatA, 2015 vol. 495 pp. 115-123.
    doi: 10.1016/j.apcata.2015.02.012
  3. Diffusion of point defects, nucleation of dislocation loops, and effect of hydrogen in hcp-Zr: Ab initio and classical simulations
    Mikael Christensen, Walter Wolf, Clive Freeman, Erich Wimmer, RB Adamson, L Hallstadius, PE Cantonwine, EV Mader
    Journal of Nuclear Materials 460: 82–96.(2015)
    doi: 10.1016/j.jnucmat.2015.02.013

2014

  1. Effect of alloying elements on the properties of Zr and the Zr–H system
    Mikael Christensen, Walter Wolf, Clive M Freeman, Erich Wimmer, R B Adamson, L Hallstadius, P E Cantonwine, and E V Mader
    Journal of Nuclear Materials 445, no. 1: 241–250. (2014)
    doi: 10.1016/j.jnucmat.2013.10.040
  2. SOₓ Oxidation Kinetics on Pt(111) and Pd(111): First-Principles Computations Meet Microkinetic Modeling
    H. N. Sharma, V. Sharma, T. Hamzehlouyan, W. Epling, A. B. Mhadeshwar, and R. Ramprasad
    J. Phys. Chem. C, 118 (13), 6934 (2014)
    doi: 10.1021/jp501538v
  3. MedeA: Atomistic simulations for designing and testing materials for micro/nano electronics systems
    Arthur France-Lanord, Dave Rigby, Alex Mavromaras, Volker Eyert, Paul Saxe, Clive Freeman, Erich Wimmer
    15th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems (EuroSimE), 2014
    doi: 10.1109/EuroSimE.2014.6813850
  4. High-Throughput Calculations of Molecular Properties in the MedeA Environment: Accuracy of PM7 in Predicting Vibrational Frequencies, Ideal Gas Entropies, Heat Capacities, and Gibbs Free Energies of Organic Molecules.
    Xavier Rozanska, James J P Stewart, Philippe Ungerer, Benoit Leblanc, Clive Freeman, Paul Saxe, and Erich Wimmer.
    J Chem Eng Data, 2014 p. 140603143218005.
    doi: http://pubs.acs.org/doi/abs/10.1021/je500201y
  5. Thermal expansion, diffusion and melting of Li₂O using a compact forcefield derived from ab initio molecular dynamics
    R Asahi, C M Freeman, P Saxe, and E Wimmer
    Modelling Simul. Mater. Sci. Eng. 22, 075009 (2014)
    doi: 10.1088/0965-0393/22/7/075009
  6. Temperature dependent transition of intragranular plastic to intergranular brittle failure in electrodeposited Cu micro-tensile samples
    A Wimmer, M Smolka, W Heinz, T Detzel, W Robl, C Motz, Volker Eyert, Erich Wimmer, F Jahnel, R Treichler, G Dehm
    Materials Science & Engineering A 618 (2014) 398-405
    doi: 10.1016/j.msea.2014.09.029
  7. Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose Iβ: a first-principles investigation.
    Fernando L Dri, ShunLi Shang, Louis G Hector Jr., Paul Saxe, Zi-Kui Liu, Robert J Moon, and Pablo D Zavattieri
    Modelling and Simulation in Materials Science and Engineering, 2014 vol. 22 (8) p. 085012.
    doi:
  8. Automatic and Systematic Atomistic Simulations in the MedeA Software Environment: Application to EU-REACH
    X Rozanska, P Ungerer, B Leblanc, P Saxe, and E Wimmer
    Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles Dec (2014)
    doi: 10.2516/ogst/2014041

2013

  1. Impact of hydrogen and oxygen defects on the lattice parameter of chemical vapor deposited zinc sulfide
    J S McCloy, Walter Wolf, Erich Wimmer, and B J Zelinski
    Journal of Applied Physics, 113(2), 023706–023706–7.(2013)
    doi: 10.1063/1.4774078
  2. Phase stability and elastic properties of Cr–V alloys
    MC Gao, Y Suzuki, Hannes Schweiger, ÖN Doğan, J Hawk, M Widom
    Journal of Physics: Condensed Matter, 25(7), 075402 (2013)
    doi: 10.1088/0953-8984/25/7/075402
  3. Isotherms of Fluids in Native and Defective Zeolite and Alumino-Phosphate Crystals: Monte-Carlo Simulations with ‘on-the-Fly’ Ab initioElectrostatic Potential
    Xavier Rozanska, Philippe Ungerer, Benoît Leblanc, and Marianna Yiannourakou
    Oil & Gas Science and Technology – Revue d’IFP Energies Nouvelles.
    doi: 10.2516/ogst/2012042
  4. Formation of nickel-platinum silicides on a silicon substrate: Structure, phase stability, and diffusion from ab initio computations
    Mikael Christensen, Volker Eyert, Clive M Freeman, Erich Wimmer, A Jain, J Blatchford, D Riley, and J Shaw
    Journal of Applied Physics 114, no. 3: 033533. (2013)
    doi: 10.1063/1.4816094
  5. Hydrogen-induced nanotunnel opening within semiconductor subsurface
    P Soukiassian, E Wimmer, E Celasco, C Giallombardo, S Bonanni, L Vattuone, L Savio, A Tejeda, M Silly, M D’angelo, F Sirotti, and M Rocca
    Nature Communications 4, 2800 (2013)
    doi: 10.1038/ncomms3800
  6. Overview of MedeA GIBBS capabilities for thermodynamic property calculation and VLE behaviour description of pure compounds and mixtures: application to polar compounds generated from ligno-cellulosic biomass
    Marianna Yiannourakou, Philippe Ungerer, Benoît Leblanc, N Ferrando and JM Teuler
    Mol. Sim. 39, 1165 (2013)
    doi: 10.1080/08927022.2013.830182
  7. Molecular Simulation of Adsorption in Microporous Materials
    Marianna Yiannourakou, Philippe Ungerer, Benoît Leblanc, Xavier Rozanska, Paul Saxe, S Vidal-Gilbert, F Gouth, and F Montel
    Oil & Gas Science and Technology – Revue d’IFP Energies Nouvelles
    doi: 10.2516/ogst/2013134
  8. Methane dissociative chemisorption and detailed balance on Pt (111): Dynamical constraints and the modest influence of tunneling
    SB Donald, JK Navin, I Harrison
    Journal of Chemical Physics 139, 214707 (2013)
    doi: 10.1063/1.4837697

2012

  1. Atomistic Simulations of Microelectronic Materials: Prediction of Mechanical, Thermal, and Electrical Properties
    V Eyert, A Mavromaras, D Rigby, W Wolf, M Christensen, M Halls, C Freeman, P Saxe, and E Wimmer
    N. Iwamoto et al. (eds.), Molecular Modeling and Multiscaling Issues for Electronic Material Applications, Springer 2012
    doi: 10.1007/978-1-4614-1728-6_1
  2. Theoretical and experimental investigations on site occupancy for palladium oxidation states in mesoporous Al-MCM-41 materials
    A Gannouni, Xavier Rozanska, B Albela, M Saïd Zina, F Delbecq, L Bonneviot, and A Ghorbel
    Journal of Catalysis 289, no. C (May 1, 2012): 227–237
    doi: 10.1016/j.jcat.2012.02.014
  3. The initial step of silicate versus aluminosilicate formation in zeolite synthesis: a reaction mechanism in water with a tetrapropylammonium template
    T Tranh, Xavier Rozanska, F Delbecq, and P Sautet
    Physical Chemistry Chemical Physics 14, no. 10 (2012): 3369.
    doi: 10.1039/c2cp23370c
  4. Nature and Structure of Aluminum Surface Sites Grafted on Silica from a Combination of High-Field Aluminum-27 Solid-State NMR Spectroscopy and First-Principles Calculations
    R Kerber, A Kermagoret, E Callens, P Florian, D Massiot, A Lesage, C Copéret, F Delbecq, Xavier Rozanska, and P Sautet
    Journal of the American Chemical Society 134, no. 15 (April 18, 2012): 6767–6775.
    doi: 10.1021/ja3008566
  5. Direct Calculation of Li-Ion Transport in the Solid Electrolyte Interphase
    Shi, S, P Lu, Z Liu, Y Qi, LG Hector Jr., H Li, and SJ Harris
    Journal of the American Chemical Society 134, no. 37: 15476–15487.
    doi: 10.1021/ja305366r
  6. Thermodynamic and mechanical properties of lanthanum–magnesium phases from density functional theory
    J Wróbel, L G Hector Jr., Walter Wolf, S L Shang, Z-K Liu, and K J Kurzydłowski
    Journal of Alloys and Compounds, 512(1), 296–310 (2012)
    doi: 10.1016/j.jallcom.2011.09.085
  7. First-principles study of hydrogen ordering in lanthanum hydride and its effect on the metal-insulator transition
    Kerscher, T. C., Schöllhammer, G., Herzig, P., Walter Wolf, Podloucky, R., & Müller, S. (n.d.). First-principles study of hydrogen ordering in lanthanum hydride and its effect on the metal-insulator transition. Prb.Aps.org.
    Physical Review B. 86 (1) 014107 (2012)
    doi: 10.1103/PhysRevB.86.014107
  8. GGA+U method from first principles: application to reduction–oxidation properties in ceria-based oxides
    Amra Peles
    Journal of Materials Science, 47(21), 7542–7548 (2012)
    doi: doi:10.1007/s10853-012-6423-1

2011

  1. Anomalous energy pathway of vacancy migration and self-diffusion in hcp Ti
    S L Shang, L G Hector Jr., Y Wang, and Z K Liu
    Phys. Rev. B 83, 224104 (2011)
    doi: 10.1103/PhysRevB.83.224104
  2. VO2: A Novel View from Band Theory
    V. Eyert
    Phys. Rev. Lett. 107, 016401 (2011)
    doi: 10.1103/PhysRevLett.107.016401
  3. Origin of the Enhanced Visible-Light Absorption in N-Doped Bulk Anatase TiO₂ from First-Principles Calculations
    M Harb, P Sautet, Pascal Raybaud
    The Journal of Physical Chemistry C 115, no. 39 (October 6, 2011): 19394–19404.
    doi: 10.1021/jp204059q
  4. Potassium Silanide (KSiH₃): A Reversible Hydrogen Storage Material
    Chotard, Jean-Noël, Wan Si Tang, Pascal Raybaud, and Raphaël Janot
    Chemistry - A European Journal 17, no. 44 (September 27, 2011): 12302–12309.
    doi: 10.1002/chem.201101865
  5. Improved hybrid functional for solids: The HSEsol functional
    L Schimka, J Harl, and G Kresse
    J. Chem. Phys. 134, 024116 (2011)
    doi: 10.1063/1.3524336
  6. Interaction of H₂ with fragments of MOF-5 and its implications for the design and development of new MOFs: A computational study
    R Mahesh Kumar and V Subramanian
    International Journal of Hydrogen Energy, vol 36(17), pp 10737-10747
    doi: 10.1016/j.ijhydene.2011.05.118
  7. Electronic structure and magnetic ordering of the semiconducting chromium trihalides CrCl₃, CrBr₃, and CrI₃
    H Wang, Volker Eyert, Udo Schwingenschlögl
    J. Phys. Condens. Matter 23 (2011) 116003
    doi: 10.1088/0953-8984/23/11/116003
  8. Palladium site ordering and the occurrence of superconductivity in Bi₂Pd₃Se₂−xSx
    R Weihrich, S F Matar, I Anusca, F Pielnhofer, P Peter, F Bachhuber, and Volker Eyert
    Journal of Solid State Chemistry 184, no. 4 (April 1, 2011): 797–804
    doi: 10.1016/j.jssc.2011.01.037
  9. Polyoxometalate grafting onto silica: stability diagrams of H₃PMo₁₂O₄₀ on {001}, {101}, and {111} β-cristobalite surfaces analyzed by DFT
    Xavier Rozanska, P Sautet, F Delbecq, F Lefebvre, S Borshch, H Chermette, J Basset, and E Grinenval
    Physical Chemistry Chemical Physics 13, no. 35 (2011): 15955.
    doi:
  10. Visualizing Chemical Reactions With X-Rays
    S Bratos, M Wulff, J-C Leicknam, R Vuilleumier, and Xavier Rozanska
    Ukr. J. Phys. 2011. Vol. 56, No. 8 56 (2011): 763.
    doi:
  11. La modélisation moléculaire s'invite dans l'industrie. Exemples de recherches pour le développement de matériaux, procédés et produits chimiques dans le domaine de l'énergie et de l'environnement
    F Biscay, C Chizallet, B Creton, A Fecant, N, P, C Nieto-Draghi, P Raybaud, B Rousseau, P Ungerer
    L'actualité chimique 353-354: 66 (2011)
    doi:
  12. Thermodynamic study of binary systems containing sulphur dioxide: Measurements and molecular modelling
    E El Ahmara, B Creton, A Valtz, C Coquelet, V Lachet, D Richon, P Ungerer
    Fluid Phase Equilibria 304, 21 (2011)
    doi: 10.1016/j.fluid.2011.02.008
  13. First-principles study of the solid solution of hydrogen in lanthanum
    Schöllhammer, G., Herzig, P., Walter Wolf, Vajda, P., & Yvon, K.
    Physical Review B, 84(9), 094122
    doi: 10.1103/PhysRevB.84.094122
  14. Thermodynamic and Elastic Properties of the Phases Appearing in the Lightweight La-Mg Alloys
    Wróbel, J., Hector, L. G., Jr, Walter Wolf, & Kurzydłowski, K. J.
    Materials Science Forum, 690, 15–18 (2011)
    doi: 10.4028/www.scientific.net/MSF.690.15
  15. Electronic origins for sulfur interactions with palladium alloys for hydrogen-selective membranes
    S M Opalka, O M Løvvik, S C Emerson, Y She, T H Vanderspurt
    Journal of Membrane Science 375, 96–103 (2011)
    doi: 10.1016/j.memsci.2011.03.018
  16. First-principles calculations of impurity diffusion coefficients in dilute Mg alloys using the 8-frequency model
    S Ganeshan, L G Hector Jr., and Z K Liu
    Acta Materialia 59, 3214–3228 (2011)
    doi: 10.1016/j.actamat.2011.01.062
  17. Enhanced Oxygen Reduction Activity of Platinum Monolayer on Gold Nanoparticles
    Shao, M., Peles, A., Shoemaker, K., Gummalla, M., Njoki, P. N., Luo, J., & Zhong, C.-J
    The Journal of Physical Chemistry Letters, 2(2), 67–72 (2011)
    doi: 10.1021/jz1015789
  18. Electrocatalysis on Platinum Nanoparticles: Particle Size Effect on Oxygen Reduction Reaction Activity
    Shao, M., Peles, A., & Shoemaker, K
    Nano Letters, 11(9), 3714–3719 (2011)
    doi: 10.1021/nl2017459
  19. Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies
    De Moor, B. A., Ghysels, A., Reyniers, M.-F., Van Speybroeck, V., Waroquier, M., & Marin, G. B
    Journal of Chemical Theory and Computation, 7(4), 1090–1101 (2011)
    doi: 10.1021/ct1005505
  20. Towards Crystal Structure Prediction of Complex Organic Compounds - a Report on the Fifth Blind Test
    D A Bardwell, C S Adjiman, Y A Arnautova, E Bartashevich, S X M Boerrigter, D E Braun, A J Cruz-Cabeza, G M Day, R G Della Valle, G R Desiraju, B P van Eijck, J C Facelli, M B Ferraro, D Grillo, M Habgood, D W M Hofmann, F Hofmann, K V J Jose, P G Karamertzanis, A V Kazantsev, J Kendrick, L N Kuleshova, F J J Leusen, A V Maleev, A J Misquitta, S Mohamed, R J Needs, M A Neumann, D Nikylov, A M Orendt, R Pal, C C Pantelides, C J Pickard, L S Price, S L Price, H A Scheraga, J van de Streek, T S Thakur, S Tiwari, E Venuti, and I K Zhitkov
    Acta Cryst (2011). B67, 535-551
    doi: 10.1107/S0108768111042868
  21. Atoms to autos: A multi-scale approach to modeling aluminum deformation
    P E Krajewski, L G Hector, Y Qi, R K Mishra, A K Sachdev, A F Bower, and W A Curtin
    Journal of Materials 63, no. 11: 24–32. (2011)
    doi: 10.1007/s11837-011-0187-y

2010

  1. Interfacial oxygen and nitrogen induced dipole formation and vacancy passivation for increased effective work functions in TiN/HfO₂ gate stacks
    C Hinkle, R Galatage, R Chapman, E Vogel, H Alshareef, Clive Freeman, Erich Wimmer, H Niimi, A Li-Fatou, J Shaw, and J Chambers
    Applied Physics Letters 96(10), 3502 (2010)
    doi: 10.1063/1.3353993
  2. Theoretical investigation of the Pt₃Al ground state
    HR Chauke, B Minisini, R Drautz, D Nguyen-Manh, PE Ngoepe, and DG Pettifor
    Intermetallics 18(4), 417 (2010)
    doi: 10.1016/j.intermet.2009.08.016
  3. Acidity of Amorphous Silica-Alumina: From Coordination Promotion of Lewis Sites to Proton Transfer
    C Chizallet and P Raybaud
    Chem. Phys. Chem. 11, 105 (2010)
    doi: 10.1002/cphc.200900797
  4. Threefold Increase in the Young’s Modulus of Graphite Negative Electrode during Lithium Intercalation
    Y Qi, H Guo, LG Hector, Jr., and A Timmons
    J. Electrochem. Soc. 157(5), A558 (2010)
    doi: 10.1149/1.3327913
  5. Ab Initio Calculations for Industrial Materials Engineering: Successes and Challenges
    Erich Wimmer, R Najafabadi, G A Young Jr., J D Ballard, T M Angeliu, J Vollmer, J J Chambers, H Niimi, J B Shaw, Clive Freeman, Mikael Christensen, Walter Wolf, and Paul Saxe
    Journal of Physics: Condensed Matter vol. 22 (38) pp. 384215 (2010)
    doi: 10.1088/0953-8984/22/38/384215
  6. First-principles study of self-diffusion in hcp Mg and Zn
    S Ganeshan, LG Hector Jr, ZK Liu
    Computational Materials Science 50, no. 2: 301–307. (2010)
    doi: 10.1016/j.commatsci.2010.08.019
  7. Suppression of substrate oxidation during ozone based atomic layer deposition of Al₂O₃: Effect of ozone flow rate
    J Kwon, M Dai, Mathew D Halls, YJ Chabal
    Applied Physics Letters 97, 162903 (2010)
    doi: 10.1063/1.3500821
  8. A tale of two vacancies
    W Cheng, L Liu, P Yu, Z Ma, and S Mao
    Ann. Phys. (2010) vol. 1 pp. 8
    doi: 10.1002/andp.201000110
  9. Accurate surface and adsorption energies from many-body perturbation theory
    L. Schimka, J. Harl, A. Stroppa, A. Grüneis, M. Marsman, F. Mittendorfer, and G. Kresse
    Nature Mater. 9, 741–744 (2010)
    doi: 10.1038/NMAT2806
  10. Atomistic study of edge and screw 〈c + a〉 dislocations in magnesium
    T Nogareta, W A Curtin, J A Yasi, L G Hector Jr, and D R Trinkle
    Acta Mater. 58, 4332 (2010)
    doi: 10.1016/j.actamat.2010.04.022
  11. Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics
    Jürgen Hafner
    J. Phys.: Condens. Matter 22 384205 (2010)
    doi: 10.1088/0953-8984/22/38/384205
  12. Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
    J Harl, L Schimka, and G Kresse
    Phys. Rev. B 81, 115126 (2010)
    doi: 10.1103/PhysRevB.81.115126
  13. Ab initio thermodynamic and elastic properties of AGaH₄ hydrides (A=Li, Na, K, Rb, and Cs)
    J Herbst, L G Hector, & Walter Wolf
    Physical Review B, 82(2), 024110
    doi: 10.1103/PhysRevB.82.024110
  14. Quantitative prediction of solute strengthening in aluminium alloys
    G P M Leyson, W A Curtin, L. G. Hector Jr, and C. F. Woodward
    Nature Materials 9, 750 (2010)
    doi: 10.1038/nmat2813
  15. Effect of Impurity and Alloying Elements on Zr Grain Boundary Strength From First-Principles Computations
    M Christensen, TM Angeliu, JD Ballard, J Vollmer, R Najafabadi, and E Wimmer
    Journal of Nuclear Materials 404, no. 2: 121–127. (2010)
    doi: 10.1016/j.jnucmat.2010.07.012

2009

  1. Effect of Impurity and Alloying Elements on Zirconium (Zr) Grain Boundary Strength and Iodine Adsorption, Dissociation, and Diffusion from First-Principles Computations
    Mikael Christensen, Jake D Ballard, Thomas M Angeliu, James Vollmer, Reza Najafabadi, Erich Wimmer
    Proceedings of Top Fuel 2009, paper 2165
    doi:
  2. A DFT Study of CoMoS and NiMoS Catalysts: from Nano-Crystallite Morphology to Selective Hydrodesulfurization
    E Krebs, A Daudin, and P. Raybaud
    Oil & Gas Sci. Tech. Rev. IFP 64, 707 (2009)
    doi: 10.2516/ogst/2009004
  3. First-principles study of elastic and phonon properties of the heavy fermion compound CeMg
    S L Shang, L G Hector Jr, Y Wang, H Zhang, and Z K Liu
    J. Phys.: Condens. Matter
    doi: 10.1088/0953-8984/21/24/246001
  4. Accurate bulk properties from approximate many body techniques
    J. Harl and G. Kresse
    Phys. Rev. Lett. 103, 056401 (2009)
    doi: 10.1103/PhysRevLett.103.056401
  5. Monoclinic to tetragonal transformations in hafnia and zirconia: A combined calorimetric and density functional study
    X Luo, W Zhou, S V Ushakov, A Navrotsky, and A A Demkov
    Phys. Rev. B 80, 134119 (2009)
    doi: 10.1103/PhysRevB.80.134119
  6. Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
    Tkatchenko, A., & Scheffler, M. (2009).
    Physical Review Letters, 102(7), 073005 (2009)
    doi: 10.1103/PhysRevLett.102.073005

2008

  1. Summary of workshop ‘Theory Meets Industry’—the impact of ab initio solid state calculations on industrial materials research
    Erich Wimmer
    Journal of Physics: Condensed Matter 20, 064243 (2008)
    doi: 10.1088/0953-8984/20/6/064243
  2. Temperature-dependent diffusion coefficients from ab initio computations: Hydrogen, deuterium, and tritium in nickel
    Erich Wimmer, Walter Wolf, Jürgen Sticht, Paul Saxe, Reza Najafabadi, George A Young
    Physical Review B Condensed Matter 77, 134305 (2008)
    doi: 10.1103/PhysRevB.77.134305
  3. Dielectric properties and excitons for extended systems from hybrid functionals
    Joachim Paier, Martijn Marsman, Georg Kresse
    Physical Review B Condensed Matter 78, 121201 (2008)
    doi: 10.1103/PhysRevB.78.121201
  4. Ab-initio simulations of materials using VASP: Density-functional theory and beyond
    Jürgen Hafner
    Journal of Computational Chemistry 29(13), 2044-2078 (2008)
    doi: 10.1002/jcc.21057
  5. Density functional theory for hydrogen storage materials: successes and opportunities
    Louis Hector Jr, J. F Herbst
    Journal of Physics: Condensed Matter 20(6), 064229 (2008)
    doi: 10.1088/0953-8984/20/6/064229
  6. Lattice dynamics of skutterudites: Inelastic x-ray scattering on CoSb₃
    M Rotter, Peter Franz Rogl, A Grytsiv, Walter Wolf, M Krisch
    Physical Review B Condensed Matter 77, 144301 (2008)
    doi: 10.1103/PhysRevB.77.144301
  7. Hybrid functionals applied to extended systems
    Martijn Marsman, Joachim Paier, Alessandro Stroppa, Georg Kresse
    Journal of Physics: Condensed Matter 20, 064201 (2008)
    doi: 10.1088/0953-8984/20/6/064201
  8. SrTiO₃ and BaTiO₃ revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals
    Roman Wahl, Doris Vogtenhuber, Georg Kresse
    Physical Review B Condensed Matter 78(10), 104116 (2008)
    doi: 10.1103/PhysRevB.78.104116
  9. Prediction of Dislocation Cores in Aluminum from Density Functional Theory
    Christopher Woodward, D. R Trinkle, Louis Hector Jr, D. L Olmsted
    Physical Review Letters 100(4), 5507 (2008)
    doi: 10.1103/PhysRevLett.100.045507
  10. Structure and optical properties of α-and γ-cerium sesquisulfide
    René Windiks, Erich Wimmer, L Pourovskii, S Biermann, Antoine Georges
    Journal of Alloys and Compounds 459(1-2), 438-446 (2008)
    doi: 10.1016/j.jallcom.2007.04.306
  11. Density Functionals with Broad Applicability in Chemistry
    Y Zhao and D G Truhlar
    Acc. Chem. Res. 41, 157 (2008)
    doi: 10.1021/ar700111a
  12. Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory
    J Harl and G Kresse
    Phys. Rev. B 77, 045136 (2008)
    doi: 10.1103/PhysRevB.77.045136
  13. The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies
    A Stroppa and G Kresse
    New J. Phys. 10 063020 (2008)
    doi: 10.1088/1367-2630/10/6/063020
  14. Defect energetics in ZnO: A hybrid Hartree-Fock density functional study
    F Oba, A Togo, I Tanaka, J Paier, and G Kresse
    Phys. Rev. B 77, 245202 (2008)
    doi: 10.1103/PhysRevB.77.245202
  15. Atomic assembly of Cu/Ta multilayers: Surface roughness, grain structure, misfit dislocations, and amorphization.
    Francis, M. F., Neurock, M. N., Zhou, X. W., Quan, J. J., Wadley, H. N. G., & Webb, E. B
    Journal of Applied Physics, 104(3), 034310.
    doi: 10.1063/1.2968240
  16. On the structural stability of ZnO phases
    J Wróbel and J Piechota
    Solid State Communications 146 324 (2008)
    doi: 10.1016/j.ssc.2008.03.001

2007

  1. Atomic structure determination of the 3C -SiC(001) c(4×2) surface reconstruction: Experiment and theory
    A Tejeda, Erich Wimmer, P Soukiassian, D Dunham, E Rotenberg, J. D Denlinger, E. G Michel
    Physical Review B Condensed Matter 75, 195315 (2007)
    doi: 10.1103/PhysRevB.75.195315
  2. CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set
    Alessandro Stroppa, Konstantinos Termentzidis, Joachim Paier, Georg Kresse, Jürgen Hafner
    Physical Review B Condensed Matter 76, 195440 (2007)
    doi: 10.1103/PhysRevB.76.195440
  3. Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations
    Cesare Franchini, Raimund Podloucky, Joachim Paier, Martijn Marsman, Georg Kresse
    Physical Review B Condensed Matter 75, 195128 (2007)
    doi: 10.1103/PhysRevB.75.195128
  4. Superconductivity in Novel Ge-Based Skutterudites: {Sr,Ba}Pt₄Ge₁₂
    E Bauer, A Grytsiv, Xing-Qiu Chen, N Melnychenko-Koblyuk, G Hilscher, H Kaldarar, H Michor, E Royanian, G Giester, M Rotter, Raimund Podloucky, P Rogl
    Physical Review Letters 99, 217001 (2007)
    doi: 10.1103/PhysRevLett.99.217001
  5. Ab Initio thermodynamic and elastic properties of alkaline-earth metals and their hydrides
    Louis Hector Jr, J. F Herbst, Walter Wolf, Paul Saxe, Georg Kresse
    Physical Review B Condensed Matter 76, 014121 (2007)
    doi: 10.1103/PhysRevB.76.014121
  6. Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections
    M Shishkin, Martijn Marsman, Georg Kresse
    Physical Review Letters 99, 246403 (2007)
    doi: 10.1103/PhysRevLett.99.246403
  7. Understanding and predicting improved sulfide catalysts: Insights from first principles modeling
    Pascal Raybaud
    Applied Catalysis A: General 322, 76-91 (2007)
    doi: 10.1016/j.apcata.2007.01.005
  8. Integrated Experimental− Theoretical Investigation of the Na-Li−Al−H System
    Susanne M Opalka, O M Løvvik, Hendrik W Brinks, Paul Saxe, Bjørn C Hauback
    Inorganic Chemistry 46(4), 1401-1409 (2007)
    doi: 10.1021/ic062032e
  9. Ab initio study of structural stability, elastic, vibrational, and electronic properties of TiPd₂
    X Chen, Walter Wolf, Raimund Podloucky, Peter Franz Rogl
    Physical Review B Condensed Matter 76, 092102 (2007)
    doi: 10.1103/PhysRevB.76.092102
  10. Ab initio study of structural, magnetic, vibrational, and thermodynamic properties of the Laves-phase compound HfMn₂
    XQ Chen, Walter Wolf, Raimund Podloucky, Peter Franz Rogl
    Physical Review B Condensed Matter 76, 014424 (2007)
    doi: 10.1103/PhysRevB.76.014424
  11. Crystal Chemistry and Electronic Structure of the Metallic Lithium Ion Conductor, LiNiN
    Z Stoeva, B Jäger, R Gomez, S Messaoudi, M Ben Yahia, X Rocquefelte, G B Hix, W Wolf, J J Titman, R Gautier, P Herzig, D H Gregory
    J. Am. Chem. Soc. 129, 1912 (2007)
    doi: 10.1021/ja063208e
  12. Molecular simulation of the solubility and diffusion of carbon dioxide and hydrogen sulfide in polyethylene melts
    F Faure, B Rousseau, V Lachet, Philippe Ungerer
    Fluid Phase Equilibria (2007) vol. 261 (1-2) pp. 168-175
    doi: 10.1016/j.fluid.2007.07.032
  13. Why does the B3LYP hybrid functional fail for metals?
    J Paier, M Marsman, and G Kresse
    J. Chem. Phys. 127, 024103 (2007)
    doi: 10.1063/1.2747249
  14. La(TM)₅ hydrides (TM = Fe, Co, Ni): Theoretical perspectives
    J F Herbst and L G Hector Jr.
    Journal of Alloys and Compounds 446–447, 188–194 (2007)
    doi: 10.1016/j.jallcom.2006.12.003

2006

  1. Screened hybrid density functionals applied to solids
    Joachim Paier, Martijn Marsman, Kerstin Hummer, Georg Kresse, I. C Gerber, Janos G Ángyán
    Journal of Chemical Physics 124(15), 4709 (2006)
    doi: 10.1063/1.2187006
  2. Linear optical properties in the projector-augmented wave methodology
    Marek Gajdoš, Kerstin Hummer, Georg Kresse
    Physical Review B Condensed Matter 73, 045112 (2006)
    doi: 10.1103/PhysRevB.73.045112
  3. Molecular Modeling High-Throughput Experimentation (HTE): Meeting the Challenges of Catalysts, Chemicals and Materials Design
    Pascal Raybaud, Hervé Toulhoat
    Oil & Gas Science and Technology-Revue de l'IFP 61(4), 580 (2006)
    doi:
  4. Toughening of a bonded interface
    Louis Hector Jr, Pablo D Zavatteri, Allan F Boewer
    GM Research & Development Center, 63 (2006)
    doi:
  5. Erratum: “Screened hybrid density functionals applied to solids” [ J. Chem. Phys. 124, 154709 (2006)]
    J Paier, M Marsman, K Hummer, G Kresse, I C Gerber, J G Ángyán
    J. Chem. Phys. 125, 249901 (2006)
    doi: 10.1063/1.2403866
  6. Semiempirical GGA-type density functional constructed with a long-range dispersion correction
    Grimme, S
    Journal of Computational Chemistry, 27(15), 1787–1799. (2006)
    doi: 10.1002/jcc.20495
  7. Prediction of thermodynamic stability and electronic structure of novel ternary lanthanide hydrides
    T Jaroń, W Grochala, and R Hoffmann
    J. Mater. Chem.16, 1154 (2006)
    doi: 10.1039/B514773E

2005

  1. A computational search for ductilizing additives to Mo
    Clint B Geller, Richard W Smith, John E Hack, Paul Saxe, Erich Wimmer
    Scripta Materialia 52(3), 205-210 (2005)
    doi: 10.1016/j.scriptamat.2004.09.034
  2. The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set
    Joachim Paier, Robin Hirschl, Martijn Marsman, Georg Kresse
    Journal of Chemical Physics 122, 234102 (2005)
    doi: 10.1063/1.1926272
  3. Ab initio study of the structural stability of TiSi₂ compounds
    C Colinet, Walter Wolf, Raimund Podloucky, A Pasturel
    Applied Physics Letters 87(4), 1910 (2005)
    doi: 10.1063/1.2000340
  4. Energetics of the Li amide/Li imide hydrogen storage reaction
    J. F Herbst, Louis Hector Jr
    Physical Review B Condensed Matter 72, 125120 (2005)
    doi: 10.1103/PhysRevB.72.125120
  5. Lattice vibrations in cubic, tetragonal, and monoclinic phases of ZrO₂
    M Sternik, K Parlinski
    Journal of Chemical Physics 122, 064707 (2005)
    doi: 10.1063/1.1849157
  6. Vibrational properties and thermochemistry from first principles
    Walter Wolf, Jürgen Sticht, Alexander Mavromaras, B Leblanc, Paul Saxe, Erich Wimmer
    Materials Science-Poland 23(2), 365 (2005)
    doi:
  7. Ab initio study of ground-state properties of the Laves-phase compound ZrMn₂
    XQ Chen, Walter Wolf, Raimund Podloucky, Peter Franz Rogl, Martijn Marsman
    Physical Review B Condensed Matter 72, 054440 (2005)
    doi: 10.1103/PhysRevB.72.054440

2004

  1. Ab initio calculation of optical second harmonic generation at the rutile TiO₂(110) surface
    H Sano, G Mizutani, Walter Wolf, Raimund Podloucky
    Physical Review B Condensed Matter 70, 125411 (2004)
    doi: 10.1103/PhysRevB.70.125411
  2. Adhesion and adhesive transfer at aluminum/diamond interfaces: A first-principles study
    Yue Qi, Louis Hector Jr
    Physical Review B Condensed Matter 69, 235401 (2004)
    doi: 10.1103/PhysRevB.69.235401
  3. Hydrogen site energetics in LaNi₅H_n and LaCo₅H_n: Toward predicting hydrides
    J. F Herbst, Louis Hector Jr
    Applied Physics Letters 85(16), 3465 (2004)
    doi: 10.1063/1.1808503
  4. Reconciliation of ab initio theory and experimental elastic properties of Al₂O₃
    JR Gladden, Jin H So, J. D Maynard, Paul Saxe, Yvon Le Page
    Applied Physics Letters 85(3), 392 (2004)
    doi: 10.1063/1.1773924
  5. Ab initio thermodynamics of oxide surfaces: O₂ on Fe₂O₃ (0001)
    Wolfgang Bergermayer, Hannes Schweiger, Erich Wimmer
    Physical Review B Condensed Matter 69, 195409 (2004)
    doi: 10.1103/PhysRevB.69.195409
  6. Quasiparticle band structures and optical spectra of β-cristobalite SiO₂
    L E Ramos, J Furthmüller, and F Bechstedt
    Phys. Rev. B 69, 085102 (2004)
    doi: 10.1103/PhysRevB.69.085102
  7. Molecular adsorption on the surface of strongly correlated transition-metal oxides: A case study for CO/NiO(100)
    A Rohrbach, J Hafner, and G Kresse
    Phys. Rev. B 69, 075413 (2004)
    doi: 10.1103/PhysRevB.69.075413
  8. Ab initio study of the (0001) surfaces of hematite and chromia: Influence of strong electronic correlations
    A Rohrbach, J Hafner, and G Kresse
    Phys. Rev. B 70, 125426 (2004)
    doi: 10.1103/PhysRevB.70.125426
  9. First-principles calculation of the structure and magnetic phases of hematite
    G Rollmann, A Rohrbach, P Entel, and J Hafner
    Phys. Rev. B 69, 165107 (2004)
    doi: 10.1103/PhysRevB.69.165107

2003

  1. Catalytic isomerization of 2-pentene in H-ZSM-22—A DFT investigation
    T Demuth, X Rozanska, L Benco, J Hafner, A. van Santen, and H Toulhoat
    J. Catalysis 214, 68 (2003)
    doi: 10.1016/S0021-9517(02)00074-X
  2. An Atomistic Modeling Study of Alloying Element, Impurity Element, and Transmutation Products on the Cohesion of a Nickel Σ5 {001} Twist Grain Boundary
    GA Young, Jr, R Najafabadi, W Strohmayer, DG Baldrey, WL Hamm, J Harris, J Sticht and Erich Wimmer
    Technical Report OSTI 821509
    doi: 10.2172/821509
  3. Electronic correlation effects in transition-metal sulfides
    A Rohrbach, J Hafner and G Kresse
    J. Phys.: Condens. Matter 15, 979 (2003)
    doi: 10.1088/0953-8984/15/6/325

2002

  1. Prediction of Equilibrium Properties of Cyclic Alkanes by Monte Carlo Simulation - New Anisotropic United Atoms Intermolecular Potential - New Transfer Bias Method
    Emeric Bourasseau, Philippe Ungerer, Anne Boutin
    Journal of Physical Chemistry B 106(21), 5483 (2002)
    doi: 10.1021/jp014190r
  2. First-principles investigations for YH₃(YD₃): Energetics, electric-field gradients, and optical properties
    Walter Wolf, Peter Herzig
    Physical Review B Condensed Matter 66, 224112 (2002)
    doi: 10.1103/PhysRevB.66.224112
  3. Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress
    Yvon Le Page, Paul Saxe
    Physical Review B Condensed Matter 65, 104104 (2002)
    doi: 10.1103/PhysRevB.65.104104
  4. Symmetry-general ab initio computation of physical properties using quantum software integrated with crystal structure databases: results and perspectives
    Yvon Le Page, Paul Saxe, John Rodgers
    Acta Crystallographica Section B 58(3), 349-357 (2002)
    doi: 10.1107/S0108768102002422
  5. Broken symmetries in the crystalline and magnetic structures of γ-iron
    M Marsman and J Hafner
    Phys. Rev. B 66, 224409 (2002)
    doi: 10.1103/PhysRevB.66.224409
  6. Ab initio Stiffness for Low Quartz and Calcite
    Yvon Le Page, Paul Saxe, John Rodgers
    phys. stat. sol. (b) 229, 1155 (2002)
    doi: 10.1002/1521-3951(200202)229:3%3C1155::AID-PSSB1155%3E3.0.CO;2-O
  7. Ab initio study of linear and nonlinear optical responses of Si(111) surfaces
    H Sano, G Mizutani, W Wolf, and R Podloucky
    Phys. Rev. B 66, 195338 (2002)
    doi: 10.1103/PhysRevB.66.195338

2001

  1. The structure of amorphous sulfur
    Bruce E. Eichinger, Erich Wimmer, Jannie Pretorius
    Macromolecular Symposia 171(1), 45-56 (2001)
    doi: 10.1002/1521-3900(200106)171:1
  2. Computational band-structure engineering of III-V semiconductor alloys
    Clint B Geller, Walter Wolf, S Picozzi, Alessandra Continenza, R Asahi, W Mannstadt, A J Freeman, Erich Wimmer
    Applied Physics Letters 79(3), 368-370 (2001)
    doi: 10.1063/1.1383282
  3. Molecular simulation of adsorption equilibria of xylene isomer mixtures in faujasite zeolites. A study of the cation exchange effect on adsorption selectivity
    Veronique Lachet, S Buttefey, A Boutin, Alain Fuchs
    Physical Chemistry Chemical Physics 3(1), 80-86 (2001)
    doi: 10.1039/b007281h
  4. Ab initio vs literature stiffness values for Ga: a caveat about crystal settings
    Yvon Le Page, Paul Saxe
    Physica B: Physics of Condensed Matter 307, 191 (2001)
    doi: 10.1016/S0921-4526(01)00637-8
  5. Symmetry-general least-squares extraction of elastic coefficients from ab initio total energy calculations
    Yvon Le Page, Paul Saxe
    Physical Review B Condensed Matter 63, 174103 (2001)
    doi: 10.1103/PhysRevB.63.174103
  6. Benchmark ab Initio Energy Profiles for the Gas-Phase SN2 Reactions Y⁻ + CH₃X → CH₃Y + X⁻ (X,Y = F,Cl,Br). Validation of Hybrid DFT Methods
    S Parthiban, G de Oliveira, and J M L Martin
    J. Phys. Chem. A 105, 895 (2001)
    doi: 10.1021/jp0031000
  7. How Well Can Hybrid Density Functional Methods Predict Transition State Geometries and Barrier Heights?
    B J Lynch and D G Truhlar
    J. Phys. Chem. A 105, 2936 (2001)
    doi: 10.1021/jp004262z
  8. Ab initio studies of the atomic and electronic structure of pure and hydrogenated a-Si
    A A Valladares, F Alvarez, Z Liu, J Sticht, and J Harris
    Eur. Phys. J. B 22, 443–453 (2001)
    doi: 10.1007/s100510170094

2000

  1. Derivation of an Optimized Potential Model for Phase Equilibria (OPPE) for Sulfides and Thiols
    J Delhommelle, C Tschirwitz, Philippe Ungerer, G Granucci, P Millie, D Pattou, Alain Fuchs
    Journal of Physical Chemistry B 104(19), 4745-4753 (2000)
    doi: 10.1021/jp994064b
  2. Volume and composition dependence of direct and indirect band gaps in ordered ternary III-V semiconductor compounds: A screened-exchange LDA study
    S Picozzi, A Continenza, R Asahi, W Mannstadt, A J Freeman, Walter Wolf, Erich Wimmer, Clint B Geller
    Physical Review B Condensed Matter 61(7), 4677 (2000)
    doi: 10.1103/PhysRevB.61.4677
  3. Framework dynamics including computer simulations of the water adsorption isotherm of zeolite Na-MAP
    JR Hill, AR Minihan, Erich Wimmer, CJ Adams
    Physical Chemistry Chemical Physics 2(18), 4255-4264 (2000)
    doi: 10.1039/b003771k
  4. The structure of zeolite Na-MAP: Aiding Rietveld refinement by density functional calculations
    JR Hill, JA Stuart, AR Minihan, Erich Wimmer, CJ Adams
    Physical Chemistry Chemical Physics 2(18), 4249-4254 (2000)
    doi: 10.1039/b003770m
  5. Fully unconstrained noncollinear magnetism within the projector augmented-wave method
    D Hobbs, G Kresse, and J Hafner
    Phys. Rev. B 62, 11556–11570 (2000)
    doi: 10.1103/PhysRevB.62.11556
  6. Ab initio methods as an integral part of microelectronic materials modeling: status and perspectives
    E Wimmer and W Wolf
    Materials Science in Semiconductor Processing 3, 3–11 (2000)
    doi: 10.1016/S1369-8001(00)00004-4

1999

  1. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
    B Hammer, L B Hansen, Jens K Nørskov
    Physical Review B Condensed Matter 59(11), 7413-7421 (1999)
    doi: 10.1103/PhysRevB.59.7413
  2. Molecular simulations on volumetric properties of natural gas
    B Neubauer, Bernard Tavitian, A Boutin, Philippe Ungerer
    Fluid Phase Equilibria 161(1), 45 (1999)
    doi: 10.1016/S0378-3812(99)00050-3
  3. From ultrasoft pseudopotentials to the projector augmented-wave method
    Georg Kresse, D Joubert
    Physical Review B Condensed Matter 59(3), 1758 (1999)
    doi: 10.1103/PhysRevB.59.1758
  4. Molecular Simulation of p-Xylene and m-Xylene Adsorption in Y Zeolites. Single Components and Binary Mixtures Study
    Veronique Lachet, Anne Boutin, Bernard Tavitian, Alain Fuchs
    Langmuir 15(25), 8678-8685 (1999)
    doi: 10.1021/la990305v
  5. An essay on condensed matter physics in the twentieth century
    W. Kohn
    Rev. Modern Phys. 71, S59 (1999)
    doi: 10.1103/RevModPhys.71.S59
  6. Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
    M Ernzerhof and G E Scuseria
    J. Chem. Phys. 110, 5029 (1999)
    doi: 10.1063/1.478401

1998

  1. Phase equilibria of mixtures containing chain molecules predicted through a novel simulation scheme
    T Spyriouni, I Economou, D Theodorou
    Physical Review Letters (1998) vol. 80 (20) pp. 4466-4469
    doi: 10.1103/PhysRevLett.80.4466
  2. Validation of molecular dynamics simulation
    W F van Gunsteren and A E Mark
    J. Chem. Phys. 108, 6109 (1998)
    doi: 10.1063/1.476021

1997

  1. First-Principles Determination of the Soft Mode in Cubic ZrO₂
    K Parlinski, ZQ Li, Yoshiyuki Kawazoe
    Physical Review Letters 78(21), 4063-4066 (1997)
    doi: 10.1103/PhysRevLett.78.4063
  2. High Accuracy Molecular Heats of Formation and Reaction Barriers: Essential Role of Electron Correlation
    J C Grossman and L Mitas
    Phys. Rev. Lett. 79, 4353 (1997)
    doi: 10.1103/PhysRevLett.79.4353

1996

  1. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    Georg Kresse, Jürgen Furthmüller
    Physical Review B Condensed Matter 54(16), 11169 (1996)
    doi: 10.1103/PhysRevB.54.11169

1991

  1. Taste preference for brussels sprouts: an informal look
    J Trinkhaus and K Dennis
    Psychological Reports 69, no. 3 (December 1991): 1165–1166
    doi: 10.2466/PR0.69.7.1165

1989

  1. Density-Functional Theory of Atoms and Molecules
    R. G. Parr and W. Yang
    New York: Oxford University Press
    doi:

1977

  1. Elastic Properties of Monoclinic Hafnium Oxide at Room Temperature
    S L Dole, O Hunter Jr., and C J Wooge
    J. Am. Chem. Soc 60, 488 (1977)
    doi: 10.1111/j.1151-2916.1977.tb14088.x

1976

  1. LAZY PULVERIX, a computer program for calculating X-ray and neutron diffraction powder patterns
    K Yvon, W Jeitschko, E Parthé
    J. Appl. Cryst. 10, 73 (1977)
    doi: 10.1107/S0021889877012898