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• Ab initio protein structure prediction

  Hardin, C., Pogorelov, T. V. & Luthey-Schulten, Z. A., Apr 1 2002, In: Current Opinion in Structural Biology. 12, 2, p. 176-181 6 p.

  Research output: Contribution to journal › Review article › peer-review

• Ab initio potentials for (H₂S)₂, including studies of effects from third-order many-body perturbation theory and three-body nonadditivity

  Woon, D. E. & Beck, D. R., 1990, In: The Journal of chemical physics. 92, 6, p. 3605-3609 5 p.

  Research output: Contribution to journal › Article › peer-review

• Ab initio potentials and pressure second virial coefficients for CH ₄-H₂O and CH₄-H₂S

  Woon, D. E., Zeng, P. & Beck, D. R., Jan 1 1990, In: The Journal of Chemical Physics. 93, 11, p. 7808-7812 5 p.

  Research output: Contribution to journal › Article › peer-review

• Ab-initio molecular dynamics simulations of molten Ni-based superalloys

  Asta, M., Trinkle, D. & Woodward, C., 2006, Proceedings - HPCMP Users Group Conference, UGC 2006. p. 177-181 5 p. 4134051. (Proceedings - HPCMP Users Group Conference, UGC 2006).

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

• Ab-initio molecular dynamics simulations of molten Ni-based superalloys

  Woodward, C., Trinkle, D. R., Asta, M., Lill, J. & Angioletti-Uberti, S., 2008, 2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems. p. 169-174 6 p. 4755860. (2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems).

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

• ab-initio molecular dynamics simulations of molten Ni-based superalloys

  Asta, M., Trinkle, D. & Woodward, C., 2007, Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC. p. 147-152 6 p. 4437977. (Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC).

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

• Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction

  Willow, S. Y., Salim, M. A., Kim, K. S. & Hirata, S., Sep 24 2015, In: Scientific reports. 5, 14358.

  Research output: Contribution to journal › Article › peer-review

• Ab initio molecular crystal structures, spectra, and phase diagrams

  Hirata, S., Gilliard, K., He, X., Li, J. & Sode, O., Sep 16 2014, In: Accounts of chemical research. 47, 9, p. 2721-2730 10 p.

  Research output: Contribution to journal › Article › peer-review

• Ab initio modeling of quasielastic neutron scattering of hydrogen pipe diffusion in palladium

  Schiavone, E. J. & Trinkle, D. R., Aug 26 2016, In: Physical Review B. 94, 5, 054114.

  Research output: Contribution to journal › Article › peer-review

• Ab initio modeling of (LiF)₂ and (LiF)₂(H₂O)

  Woon, D. E., Jan 1 1994, In: Journal of physical chemistry. 98, 36, p. 8831-8833 3 p.

  Research output: Contribution to journal › Article › peer-review

• Ab initio magnesium-solute transport database using exact diffusion theory

  Agarwal, R. & Trinkle, D. R., May 15 2018, In: Acta Materialia. 150, p. 339-350 12 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

• Ab-initio LDA calculations of the mean Coulomb potential V₀ in slabs of crystalline Si, Ge and MgO

  Kim, M. Y., Zuo, J. M. & Spence, J. C. H., 1998, In: Physica Status Solidi (A) Applied Research. 166, 1, p. 445-451 7 p.

  Research output: Contribution to journal › Article › peer-review

• Ab initio investigation of the N₂-HF complex: Accurate structure and energetics

  Woon, D. E., Dunning, T. H. & Peterson, K. A., Jan 1 1996, In: Journal of Chemical Physics. 104, 15, p. 5883-5891 9 p.

  Research output: Contribution to journal › Article › peer-review

• Ab initio investigation of ionic hydration with the polarizable continuum model

  Karampinos, D. C., Georgiadis, J. G. & Martinez, T. J., Dec 1 2005, Proceedings of the ASME Summer Heat Transfer Conference, HT 2005. Vol. 1. p. 473-480 8 p. HT2005-72670. (Proceedings of the ASME Summer Heat Transfer Conference; vol. 1).

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

• Ab Initio Investigation of Cooperativity in Ion Exchange

  Dumett Torres, D. & Jain, P. K., Nov 19 2020, In: Journal of Physical Chemistry C. 124, 46, p. 25615-25620 6 p.

  Research output: Contribution to journal › Article › peer-review

• Ab Initio Ice, Dry Ice, and Liquid Water

  Hirata, S., Gilliard, K., He, X., Keçeli, M., Li, J., Salim, M. A., Sode, O. & Yagi, K., Jun 21 2017, Fragmentation: Toward Accurate Calculations on Complex Molecular Systems. Wiley, p. 245-296 52 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter

• Ab initio Hartree-Fock and density functional studies on the structures and vibrations of an infinite hydrogen fluoride polymer

  Hirata, S. & Iwata, S., Oct 22 1998, In: Journal of Physical Chemistry A. 102, 43, p. 8426-8436 11 p.

  Research output: Contribution to journal › Article › peer-review

• Ab initio electron affinities of AlH, SiH, GaH, and GeH, including characterization of bound excited states of SiH^- and GeH^-

  Woon, D. E. & Beck, D. R., Oct 19 2001, In: Chemical Physics Letters. 347, 1-3, p. 255-260 6 p.

  Research output: Contribution to journal › Article › peer-review

• Ab initio DFT - The seamless connection between WFT and DFT

  Grabowski, I., Lotrich, V. & Hirata, S., Nov 10 2010, In: Molecular Physics. 108, 21-23, p. 3313-3322 10 p.

  Research output: Contribution to journal › Article › peer-review

• Ab initio description of quasiparticle band structures and optical near-edge absorption of transparent conducting oxides

  Schleife, A. & Bechstedt, F., Sep 14 2012, In: Journal of Materials Research. 27, 17, p. 2180-2189 10 p.

  Research output: Contribution to journal › Review article › peer-review

• Ab initio description of heterostructural alloys: Thermodynamic and structural properties of Mg_x Zn_1-xO and Cd _xZn_1-xO

  Schleife, A., Eisenacher, M., Rödl, C., Fuchs, F., Furthmüller, J. & Bechstedt, F., Jun 17 2010, In: Physical Review B - Condensed Matter and Materials Physics. 81, 24, 245210.

  Research output: Contribution to journal › Article › peer-review

• Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional

  Grabowski, I., Hirata, S., Ivanov, S. & Bartlett, R. J., Mar 15 2002, In: Journal of Chemical Physics. 116, 11, p. 4415-4425 11 p.

  Research output: Contribution to journal › Article › peer-review

• AB initio characterization of MgCCH, MgCCH⁺, and MgC₂ and pathways to their formation in the interstellar medium

  Woon, D. E., 1996, In: Astrophysical Journal. 456, 2 PART I, p. 602-610 9 p.

  Research output: Contribution to journal › Article › peer-review

• Ab Initio Calculations on N-Methylmethanesulfonamide and Methyl Methanesulfonate for the Development of Force Field Torsional Parameters and Their Use in the Conformational Analysis of Some Novel Estrogens

  Bindal, R. D., Katzenellenbogen, J. A. & Golab, J. T., Jan 1990, In: Journal of the American Chemical Society. 112, 22, p. 7861-7868 8 p.

  Research output: Contribution to journal › Article › peer-review

• Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes

  Fellinger, M. R., Hector, L. G. & Trinkle, D. R., Jan 1 2017, In: Computational Materials Science. 126, p. 503-513 11 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

• Ab initio calculation of optical properties with excitonic effects in wurtzite In_xGa_1-xN and In_xAl_1-xN alloys

  De Carvalho, L. C., Schleife, A., Furthmüller, J. & Bechstedt, F., May 31 2013, In: Physical Review B - Condensed Matter and Materials Physics. 87, 19, 195211.

  Research output: Contribution to journal › Article › peer-review

• Ab initio based rovibrational grouping model for N₂(¹Σ⁺_g)-N₂(¹Σ⁺_g) energy transfer and dissociation

  Macdonald, R. L., Jaffe, R. L., Schwenke, D. W., Munafò, A. & Panesi, M., 2017, 47th AIAA Thermophysics Conference, 2017. American Institute of Aeronautics and Astronautics Inc, AIAA, (47th AIAA Thermophysics Conference, 2017).

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

• Ab initio based interionic potential for silver iodide

  Niu, H., Jing, Y., Sun, Y. & Aluru, N. R., Nov 1 2018, In: Solid State Ionics. 325, p. 102-111 10 p.

  Research output: Contribution to journal › Article › peer-review

• Ab initio based empirical potential used to study the mechanical properties of molybdenum

  Park, H., Fellinger, M. R., Lenosky, T. J., Tipton, W. W., Trinkle, D. R., Rudin, S. P., Woodward, C., Wilkins, J. W. & Hennig, R. G., Jun 21 2012, In: Physical Review B - Condensed Matter and Materials Physics. 85, 21, 214121.

  Research output: Contribution to journal › Article › peer-review

• Ab initio and semiempirical methods for molecular dynamics simulations based on general Hartree-Fock theory

  Hammes-Schiffer, S. & Andersen, H. C., 1993, In: The Journal of Chemical Physics. 99, 1, p. 523-532 10 p.

  Research output: Contribution to journal › Article › peer-review

• A Binary Star in the Superbubble N160 in the Large Magellanic Cloud

  Ishioka, R., Chu, Y. H., Points, S. D., Li, C. J. & Chen, C. H., Sep 10 2020, In: Astrophysical Journal. 900, 2, 195.

  Research output: Contribution to journal › Article › peer-review

  Open Access

• A BIMA array survey of molecules in comets linear (C/2002 T7) and NEAT (C/2001 Q4)

  Remijan, A. J., Friedel, D. N., De Pater, I., Hogerheijde, M. R., Snyder, L. E., A'Hearn, M. F., Blake, G. A., Dickel, H. R., Forster, J. R., Kraybill, C., Looney, L. W., Palmer, P. & Wright, M. C. H., May 20 2006, In: Astrophysical Journal. 643, 1 I, p. 567-572 6 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

• Ability-performance relationships in memory skill tasks for young and old adults

  Rogers, W., Gilbert, D. K. & Fisk, A. D., 1993, In: Proceedings of the Human Factors and Ergonomics Society. 1, p. 167-171 5 p.

  Research output: Contribution to journal › Article › peer-review

• Ability of nanomaterials to effectively disperse in asphalt binders for use as a modifier

  Sabaraya, I. V., Filonzi, A., Hajj, R., Das, D., Saleh, N. B. & Bhasin, A., Aug 1 2018, In: Journal of Materials in Civil Engineering. 30, 8, 04018166.

  Research output: Contribution to journal › Article › peer-review

• Ability of milk pH to predict subclinical mastitis and intramammary infection in quarters from lactating dairy cattle

  Kandeel, S. A., Megahed, A. A., Ebeid, M. H. & Constable, P. D., Feb 2019, In: Journal of Dairy Science. 102, 2, p. 1417-1427 11 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

• Ability of hematologic and serum biochemical variables to differentiate gram-negative and gram-positive mastitis in dairy cows

  Smith, G. W., Constable, P. D. & Morin, D. E., Jan 1 2001, In: Journal of veterinary internal medicine. 15, 4, p. 394-400 7 p.

  Research output: Contribution to journal › Article › peer-review

• Ability of Exercise Testing to Predict Cardiovascular and All-Cause Death in Asymptomatic Women: A 20-Year Follow-up of the Lipid Research Clinics Prevalence Study

  Mora, S., Redberg, R. F., Cui, Y., Whiteman, M. K., Flaws, J. A., Sharrett, A. R. & Blumenthal, R. S., Sep 25 2003, In: Journal of the American Medical Association. 290, 12, p. 1600-1607 8 p.

  Research output: Contribution to journal › Article › peer-review

• Ability Mindsets Influence the Quality of Mothers' Involvement in Children's Learning: An Experimental Investigation

  Moorman, E. A. & Pomerantz, E. M., Sep 2010, In: Developmental psychology. 46, 5, p. 1354-1362 9 p.

  Research output: Contribution to journal › Article › peer-review

• Ability grouping practices in elementary school and African American/hispanic achievement

  Lleras, C. & Rangel, C., Feb 2009, In: American Journal of Education. 115, 2, p. 279-304 26 p.

  Research output: Contribution to journal › Article › peer-review

• Ability Grouping

  Lleras, C., 2013, Sociology of Education: An A-to-Z Guide. Ainsworth, J. (ed.). SAGE Publishing, 1

  Research output: Chapter in Book/Report/Conference proceeding › Entry for encyclopedia/dictionary

• A bilinear oscillatory integral along parabolas

  Fan, D. & Li, X., May 2009, In: Positivity. 13, 2, p. 339-366 28 p.

  Research output: Contribution to journal › Article › peer-review

• A bilinear fourier extension theorem and applications to the distance set problem

  Erdog̃an, M. B., May 12 2005, In: International Mathematics Research Notices. 23, p. 1411-1425 15 p.

  Research output: Contribution to journal › Article › peer-review

• A bilinear cohesive zone model tailored for fracture of asphalt concrete considering viscoelastic bulk material

  Song, S. H., Paulino, G. H. & Buttlar, W. G., Dec 2006, In: Engineering Fracture Mechanics. 73, 18, p. 2829-2848 20 p.

  Research output: Contribution to journal › Article › peer-review

• A bijection between classes of fully packed loops and plane partitions

  Di Francesco, P., Zinn-Justin, P. & Zuber, J. B., Sep 16 2004, In: Electronic Journal of Combinatorics. 11, 1 R, p. 1-11 11 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

• A 'big data' approach to global freshwater mussel diversity (Bivalvia: Unionoida), with an updated checklist of genera and species

  Graf, D. L. & Cummings, K. S., Mar 1 2021, In: Journal of Molluscan Studies. 87, 1, eyaa034.

  Research output: Contribution to journal › Review article › peer-review

• A big data approach to computational creativity: The curious case of Chef Watson

  Varshney, L. R., Pinel, F., Varshney, K. R., Bhattacharjya, D., Schörgendorfer, A. & Chee, Y. M., Jan 1 2019, In: IBM Journal of Research and Development. 63, 1, 8618410.

  Research output: Contribution to journal › Article › peer-review

• Abigail Salyers: An almost unbeatable force

  Whitaker, R. J., Apr 10 2018, Women in Microbiology. Wiley, p. 243-251 9 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter

• Abigail Powers Fillmore

  Hoganson, K. L., 2001, American First Ladies: Their Lives and Their Legacy. Gould, L. L. (ed.). 2 ed. New York: Routledge Taylor & Francis, p. 99-106

  Research output: Chapter in Book/Report/Conference proceeding › Entry for encyclopedia/dictionary

• A bifunctional salvage pathway for two distinct S-adenosylmethionine by-products that is widespread in bacteria, including pathogenic Escherichia coli

  North, J. A., Wildenthal, J. A., Erb, T. J., Evans, B. S., Byerly, K. M., Gerlt, J. A. & Tabita, F. R., May 1 2020, In: Molecular Microbiology. 113, 5, p. 923-937 15 p.

  Research output: Contribution to journal › Article › peer-review

• A Bi-Factor Approach to Modeling the Structure of Worry and Rumination

  Hur, J., Heller, W., Kern, J. L. & Berenbaum, H., Jul 1 2017, In: Journal of Experimental Psychopathology. 8, 3, p. 252-264 13 p.

  Research output: Contribution to journal › Article › peer-review