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• 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

• 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 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

  Open Access

• 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 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 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 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., 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 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

  Open Access

• 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 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 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 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 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 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 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 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 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 the N₂-HF complex: Accurate structure and energetics

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

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

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

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

  Open Access

• 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 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

  Open Access

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

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

  Research output: Contribution to journal › 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 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 Quantum Chemical Studies of Reactions in Astrophysical Ices: 2. Reactions in H₂CO/HCN/HNC/H₂O Ices

  Woon, D. E., Jan 2001, In: Icarus. 149, 1, p. 277-284 8 p.

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

• Ab initio quantum chemical studies of reactions in astrophysical ices. 4. Reactions in ices involving HCOOH, CH₂NH, HCN, HNC, NH₃, and H₂O

  Woon, D. E., Mar 12 2002, In: International Journal of Quantum Chemistry. 88, 1, p. 226-235 10 p.

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

• Ab initio quantum chemical studies of reactions in astrophysical ices 3. Reactions of HOCH₂NH₂ formed in H₂CO/NH₃/H₂O ices

  Woon, D. E., Oct 18 2001, In: Journal of Physical Chemistry A. 105, 41, p. 9478-9481 4 p.

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

• Ab Initio quantum chemical studies of reactions in astrophysical ices - Reactions involving CH₃OH, CO₂, CO, and HNCO in H ₂CO/NH₃/H₂O ices

  Woon, D. E., 2006, ASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations. p. 305-314 10 p. (AIP Conference Proceedings; vol. 855).

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

• Ab initio simulations of molten Ni alloys

  Woodward, C., Asta, M., Trinkle, D. R., Lill, J. & Angioletti-Uberti, S., Jun 1 2010, In: Journal of Applied Physics. 107, 11, 113522.

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

• Ab initio studies of amide-¹⁵N chemical shifts in dipeptides: Applications to protein NMR spectroscopy

  Le, H. & Oldfield, E., Oct 3 1996, In: Journal of physical chemistry. 100, 40, p. 16423-16428 6 p.

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

• Ab Initio Studies of Calcium Carbonate Hydration

  Lopez-Berganza, J. A., Diao, Y., Pamidighantam, S. & Espinosa-Marzal, R. M., Oct 27 2015, In: Journal of Physical Chemistry A. 119, 47, p. 11591-11600 10 p.

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

• Ab-initio studies of electronic and spectroscopic properties of MgO, ZnO and CdO

  Schleife, A., Rödl, C., Fuchs, F., Furthmüller, J., Bechstedt, F., Jefferson, P. H., Veal, T. D., McConville, C. F., Piper, L. F. J., DeMasi, A., Smith, K. E., Lösch, H., Goldhahn, R., Cobet, C., Zúñiga-Pérez, J. & Muñoz-Sanjosé, V., Nov 2008, In: Journal of the Korean Physical Society. 53, 5 PART 2, p. 2811-2815 5 p.

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

• Ab initio study of growth mechanism of omega precipitates in Al-Cu-Mg-Ag alloy and similar systems

  Kang, S. J., Zuo, J. M., Han, H. N. & Kim, M., Mar 15 2018, In: Journal of Alloys and Compounds. 737, p. 207-212 6 p.

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

• Ab Initio Study of the Effects of Torsion Angles on Carbon-13 Nuclear Magnetic Resonance Chemical Shielding in N-Formyl-L-alanine Amide, N-Formyl-L-valine Amide, and Some Simple Model Compounds: Applications to Protein NMR Spectroscopy

  de Dios, A. C. & Oldfield, E., Jun 1 1994, In: Journal of the American Chemical Society. 116, 12, p. 5307-5314 8 p.

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

• Ab initio study of the energetics of ionic hydration with the polarizable continuum model

  Karampinos, D. C. & Georgiadis, J. G., Jul 2007, In: Nanoscale and Microscale Thermophysical Engineering. 11, 3-4, p. 363-378 16 p.

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

• A Binning Approach to Quickest Change Detection With Unknown Postchange Distribution

  Lau, T. S., Tay, W. P. & Veeravalli, V. V., Feb 1 2019, In: IEEE Transactions on Signal Processing. 67, 3, p. 609-621 13 p., 8537967.

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

• A Binocular Stereovision System for Transplant Growth Variables Analysis

  He, D. X., Matsuura, Y., Kozai, T. & Ting, K. C., Sep 2003, In: Applied Engineering in Agriculture. 19, 5, p. 611-617 7 p.

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

• A binomial coefficient identity associated to a conjecture of Beukers

  Ahlgren, S., Ekhad, S. B., Ono, K. & Zeilberger, D., 1998, In: Electronic Journal of Combinatorics. 5, 1, p. 11DUMMY

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

  Open Access

• A Binuclear Cu_ACenter Designed in an All α-Helical Protein Scaffold

  Mirts, E. N., Dikanov, S. A., Jose, A., Solomon, E. I. & Lu, Y., Aug 12 2020, In: Journal of the American Chemical Society. 142, 32, p. 13779-13794 16 p.

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

• A bio assay for screening host mediated proximal mutagens in agriculture

  Gentile, J. M. & Plewa, J., 1975, In: Mutation Research. 31, 5, 1 p.

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

• A bioassay for the detection of benzimidazoles reveals their presence in a range of environmental samples

  Crofts, T. S., Men, Y., Alvarez-Cohen, L. & Taga, M. E., 2014, In: Frontiers in Microbiology. 5, NOV, 592.

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

  Open Access

• A bio-behavioral intervention to decrease intravaginal practices and bacterial vaginosis among HIV infected Zambian women, a randomized pilot study

  Alcaide, M. L., Chisembele, M., Malupande, E., Rodriguez, V. J., Fischl, M. A., Arheart, K. & Jones, D. L., May 12 2017, In: BMC Infectious Diseases. 17, 1, 338.

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

  Open Access

• A biocatalytic platform for asymmetric alkylation of α-keto acids by mining and engineering of methyltransferases

  Ju, S., Kuzelka, K. P., Guo, R., Krohn-Hansen, B., Wu, J., Nair, S. K. & Yang, Y., Dec 2023, In: Nature communications. 14, 1, 5704.

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

  Open Access

• A biochemical characterization of the major peptides from the Venom of the giant Neotropical hunting ant Dinoponera australis

  Johnson, S. R., Copello, J. A., Evans, M. S. & Suarez, A. V., Apr 1 2010, In: Toxicon. 55, 4, p. 702-710 9 p.

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