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  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., 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

• 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 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 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 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 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., 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 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 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

• 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 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 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 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 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 1 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., Jan 1 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 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

• A biochemical genetic evaluation of the northern and florida subspecies of largemouth bass

  Philipp, D. P., Childers, W. F. & Whitt, G. S., Jan 1983, In: Transactions of the American Fisheries Society. 112, 1, p. 1-20 20 p.

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

• A biochemical mechanism for bacterial chemotaxis

  Ordaq, G. W. & Fields, R. B., Oct 21 1977, In: Journal of Theoretical Biology. 68, 4, p. 491-500 10 p.

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

• A biocultural model of maturity-associated variance in adolescent physical activity

  Cumming, S. P., Sherar, L. B., Pindus, D. M., Coelho-e-Silva, M. J., Malina, R. M. & Jardine, P. R., Mar 2012, In: International Review of Sport and Exercise Psychology. 5, 1, p. 23-43 21 p.

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

• A bioeconomic analysis of the texas shrimp fishery and its optimal management

  Onal, H., McCarl, B. A., Griffin, W. L., Matlock, G. & Clark, J., Nov 1991, In: American Journal of Agricultural Economics. 73, 4, p. 1161-1170 10 p.

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

• A Bio-Economic Case Study of Canadian Honey Bee (Hymenoptera: Apidae) Colonies: Marker-Assisted Selection (MAS) in Queen Breeding Affects Beekeeper Profits

  Bixby, M., Baylis, K., Hoover, S. E., Currie, R. W., Melathopoulos, A. P., Pernal, S. F., Foster, L. J. & Guarna, M. M., Jun 1 2017, In: Journal of economic entomology. 110, 3, p. 816-825 10 p.

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

• A Bioeconomic Model of Ecosystem Services Provision: Coffee Berry Borer and Shade-grown Coffee in Colombia

  Atallah, S. S., Gómez, M. I. & Jaramillo, J., Feb 2018, In: Ecological Economics. 144, p. 129-138 10 p.

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

• A bioenergetics model of zebra mussel, Dreissena polymorpha, growth in the Great Lakes

  Schneider, D. W., Jan 1 1992, In: Canadian Journal of Fisheries and Aquatic Sciences. 49, 7, p. 1406-1416 11 p.

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

• A bioenergy feedstock/vegetable double-cropping system

  Williams, M. M., Aug 2014, In: Industrial Crops and Products. 59, p. 223-227 5 p.

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

• A biogenic hydrocarbon emission inventory for the U.S.A. using a simple forest canopy model

  Lamb, B., Gay, D., Westberg, H. & Pierce, T., Aug 1993, In: Atmospheric Environment Part A, General Topics. 27, 11, p. 1673-1690 18 p.

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

• A biogenic-silica δ¹⁸O record of climate change during the last glacial-interglacial transition in southwestern Alaska

  Hu, F. S. & Shemesh, A., May 2003, In: Quaternary Research. 59, 3, p. 379-385 7 p.

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

• A bio-inspired, microchanneled hydrogel with controlled spacing of cell adhesion ligands regulates 3D spatial organization of cells andtissue

  Lee, M. K., Rich, M. H., Lee, J. & Kong, H., Jul 1 2015, In: Biomaterials. 58, p. 26-34 9 p.

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

• A bioinspired iron catalyst for nitrate and perchlorate reduction

  Ford, C. L., Park, Y. J., Matson, E. M., Gordon, Z. & Fout, A. R., Nov 11 2016, In: Science. 354, 6313, p. 741-743 3 p.

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

• A Biomagnetic Sensory Mechanism Based on Magnetic Field Modulated Coherent Electron Spin Motion

  Schulten, K., Swenberg, C. E. & Weiler, A., Jan 1 1978, In: Zeitschrift fur Physikalische Chemie. 111, 1, p. 1-5 5 p.

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

• A biomechanical model of feeding kinematics for Dunkleosteus terrelli (arthrodira, placodermi)

  Anderson, P. S. L. & Westneat, M. W., Mar 2009, In: Paleobiology. 35, 2, p. 251-269 19 p.

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

• A Bioorthogonal Small Molecule Selective Polymeric "clickase"

  Chen, J., Li, K., Bonson, S. E. & Zimmerman, S. C., Aug 12 2020, In: Journal of the American Chemical Society. 142, 32, p. 13966-13973 8 p.

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

• A biophysical model for analysis of transcription factor interaction and binding site arrangement from genome-wide binding data

  He, X., Chen, C. C., Hong, F., Fang, F., Sinha, S., Ng, H. H. & Zhong, S., 2009, In: PloS one. 4, 12, e8155.

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