Enrique R. Batista - Publications

Affiliations: 
Theoretical Division Los Alamos National Laboratory, Los Alamos, NM, United States 

153 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Zhang X, Adelman SL, Arko BT, De Silva CR, Su J, Kozimor SA, Mocko V, Shafer JC, Stein BW, Schreckenbach G, Batista ER, Yang P. Advancing the Am Extractant Design through the Interplay among Planarity, Preorganization, and Substitution Effects. Inorganic Chemistry. PMID 35866884 DOI: 10.1021/acs.inorgchem.2c00534  0.32
2022 McNeece AJ, Jaroš A, Batista ER, Yang P, Scott BL, Davis B. Hydrazine Energy Storage: Displacing N2H4 from the Metal Coordination Sphere. Chemsuschem. PMID 35864078 DOI: 10.1002/cssc.202200840  0.767
2022 Aldrich KE, Popov IA, Root HD, Batista ER, Greer SM, Kozimor SA, Lilley LM, Livshits MY, Mocko V, Janicke MT, Scott BL, Stein BW, Yang P. Synthesis, solid-state, solution, and theoretical characterization of an "in-cage" scandium-NOTA complex. Dalton Transactions (Cambridge, England : 2003). PMID 35739082 DOI: 10.1039/d1dt03887g  0.371
2022 Rice NT, Popov IA, Carlson RK, Greer SM, Boggiano AC, Stein BW, Bacsa J, Batista ER, Yang P, La Pierre HS. Spectroscopic and electrochemical characterization of a Pr imidophosphorane complex and the redox chemistry of Nd and Dy complexes. Dalton Transactions (Cambridge, England : 2003). 51: 6696-6706. PMID 35412547 DOI: 10.1039/d2dt00758d  0.376
2022 Popov IA, Billow BS, Carpenter SH, Batista ER, Boncella JM, Tondreau AM, Yang P. An allyl uranium(IV) sandwich complex: are φ bonding interactions possible? Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 35286723 DOI: 10.1002/chem.202200114  0.412
2022 Kasper JM, Li X, Kozimor SA, Batista ER, Yang P. Relativistic Effects in Modeling the Ligand K-Edge X-ray Absorption Near-Edge Structure of Uranium Complexes. Journal of Chemical Theory and Computation. PMID 35274960 DOI: 10.1021/acs.jctc.1c00851  0.43
2021 Goodwin CAP, Su J, Stevens LM, White FD, Anderson NH, Auxier JD, Albrecht-Schönzart TE, Batista ER, Briscoe SF, Cross JN, Evans WJ, Gaiser AN, Gaunt AJ, James MR, Janicke MT, et al. Isolation and characterization of a californium metallocene. Nature. 599: 421-424. PMID 34789902 DOI: 10.1038/s41586-021-04027-8  0.334
2021 Su J, Cheisson T, McSkimming A, Goodwin CAP, DiMucci IM, Albrecht-Schönzart T, Scott BL, Batista ER, Gaunt AJ, Kozimor SA, Yang P, Schelter EJ. Complexation and redox chemistry of neptunium, plutonium and americium with a hydroxylaminato ligand. Chemical Science. 12: 13343-13359. PMID 34777753 DOI: 10.1039/d1sc03905a  0.384
2021 MacInnes MM, Jones ZR, Li B, Anderson NH, Batista ER, DiMucci IM, Eiroa-Lledo C, Knope KE, Livshits MY, Kozimor SA, Mocko V, Pace KA, Rocha FR, Stein BW, Wacker JN, et al. Using molten salts to probe outer-coordination sphere effects on lanthanide(III)/(II) electron-transfer reactions. Dalton Transactions (Cambridge, England : 2003). PMID 34693951 DOI: 10.1039/d1dt02708e  0.389
2021 Karmakar A, Mukundan R, Yang P, Batista ER. Screening of metal complexes and organic solvents using the COSMOSAC-LANL model to enhance the energy density in a non-aqueous redox flow cell: an insight into the solubility. Physical Chemistry Chemical Physics : Pccp. PMID 34523634 DOI: 10.1039/d1cp02591k  0.336
2021 Bessen NP, Popov IA, Heathman CR, Grimes TS, Zalupski PR, Moreau LM, Smith KF, Booth CH, Abergel RJ, Batista ER, Yang P, Shafer JC. Complexation of Lanthanides and Heavy Actinides with Aqueous Sulfur-Donating Ligands. Inorganic Chemistry. PMID 33866779 DOI: 10.1021/acs.inorgchem.1c00257  0.345
2021 Goodwin CAP, Schlimgen AW, Albrecht-Schonzart TE, Batista ER, Gaunt A, Janicke MT, Kozimor SA, Scott BL, Stevens LM, White FD, Yang P. Structural and spectroscopic comparison of soft-Se vs hard-O donor bonding in trivalent americium/neodymium molecules. Angewandte Chemie (International Ed. in English). PMID 33529478 DOI: 10.1002/anie.202017186  0.393
2020 Smiles DE, Batista ER, Booth CH, Clark DL, Keith JM, Kozimor SA, Martin RL, Minasian SG, Shuh DK, Stieber SCE, Tyliszczak T. The duality of electron localization and covalency in lanthanide and actinide metallocenes. Chemical Science. 11: 2796-2809. PMID 34084340 DOI: 10.1039/c9sc06114b  0.784
2020 Morgenstern A, Lilley LM, Stein BW, Kozimor SA, Batista ER, Yang P. Computer-Assisted Design of Macrocyclic Chelators for Actinium-225 Radiotherapeutics. Inorganic Chemistry. PMID 33213142 DOI: 10.1021/acs.inorgchem.0c02432  0.336
2020 Carlson RK, Yang P, Clegg SM, Batista ER. Mechanistic Study of the Production of NO Gases from the Reaction of Copper with Nitric Acid. Inorganic Chemistry. PMID 33202122 DOI: 10.1021/acs.inorgchem.0c00607  0.308
2020 Liu C, Batista ER, Aguirre NF, Yang P, Cawkwell MJ, Jakubikova E. SCC-DFTB Parameters for Fe-C Interactions. The Journal of Physical Chemistry. A. PMID 33164521 DOI: 10.1021/acs.jpca.0c08202  0.764
2020 Rice NT, Popov IA, Russo DR, Gompa TP, Ramanathan A, Bacsa J, Batista ER, Yang P, La Pierre HS. Comparison of tetravalent cerium and terbium ions in a conserved, homoleptic imidophosphorane ligand field. Chemical Science. 11: 6149-6159. PMID 32832060 DOI: 10.1039/D0Sc01414A  0.503
2020 Enriquez E, Wang G, Sharma Y, Sarpkaya I, Wang Q, Chen D, Winner N, Guo X, Dunwoody J, White JT, Nelson A, Xu H, Dowden P, Batista ER, Htoon H, et al. Structural and optical properties of phase-pure UO2, α-U3O8 and α-UO3 epitaxial thin films grown by pulsed laser deposition. Acs Applied Materials & Interfaces. PMID 32667179 DOI: 10.1021/Acsami.0C08635  0.357
2020 Carlson RK, Cawkwell MJ, Batista ER, Yang P. Tight-Binding Modeling of Uranium in an Aqueous Environment. Journal of Chemical Theory and Computation. PMID 32337989 DOI: 10.1021/Acs.Jctc.0C00089  0.433
2020 Kelley MP, Popov IA, Jung J, Batista ER, Yang P. δ and φ back-donation in An metallacycles. Nature Communications. 11: 1558. PMID 32214090 DOI: 10.1038/S41467-020-15197-W  0.453
2020 Aguirre NF, Morgenstern A, Cawkwell MJ, Batista ER, Yang P. Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm Optimization. Journal of Chemical Theory and Computation. PMID 32078317 DOI: 10.1021/Acs.Jctc.9B00880  0.407
2020 Wang G, Yang P, Batista ER. Computational screening of two-dimensional coatings for semiconducting photocathodes Physical Review Materials. 4. DOI: 10.1103/Physrevmaterials.4.024001  0.315
2020 Guo L, Yamaguchi H, Yamamoto M, Matsui F, Wang G, Liu F, Yang P, Batista ER, Moody NA, Takashima Y, Katoh M. Graphene as reusable substrate for bialkali photocathodes Applied Physics Letters. 116: 251903. DOI: 10.1063/5.0010816  0.363
2020 Andrade GA, Popov IA, Federico CR, Yang P, Batista ER, Mukundan R, Davis BL. Expanding the potential of redox carriers for flow battery applications Journal of Materials Chemistry. 8: 17808-17816. DOI: 10.1039/D0Ta04511J  0.421
2020 Smiles DE, Batista ER, Booth CH, Clark DL, Keith JM, Kozimor SA, Martin RL, Minasian SG, Shuh DK, Stieber SCE, Tyliszczak T. The duality of electron localization and covalency in lanthanide and actinide metallocenes Chemical Science. 11: 2796-2809. DOI: 10.1039/C9Sc06114B  0.776
2020 Baker JL, Wang G, Ulrich T, White JT, Batista ER, Yang P, Roback RC, Park C, Xu H. High-pressure structural behavior and elastic properties of U3Si5: A combined synchrotron XRD and DFT study Journal of Nuclear Materials. 540: 152373. DOI: 10.1016/J.Jnucmat.2020.152373  0.416
2020 Carpenter MH, Croce MP, Baker ZK, Batista ER, Caffrey MP, Fontes CJ, Koehler KE, Kossmann SE, McIntosh KG, Rabin MW, Renck BW, Wagner GL, Wilkerson MP, Yang P, Yoho MD, et al. Hyperspectral X-ray Imaging with TES Detectors for Nanoscale Chemical Speciation Mapping Journal of Low Temperature Physics. 200: 437-444. DOI: 10.1007/S10909-020-02456-9  0.397
2019 Karmakar A, Mukundan R, Yang P, Batista ER. Solubility model of metal complex in ionic liquids from first principle calculations. Rsc Advances. 9: 18506-18526. PMID 35515257 DOI: 10.1039/c9ra04042k  0.301
2019 Stein BW, Morgenstern A, Batista ER, Birnbaum ER, Bone SE, Cary SK, Ferrier MG, John KD, Pacheco JL, Kozimor SA, Mocko V, Scott BL, Yang P. Advancing Chelation Chemistry for Actinium and Other +3 f-Elements, Am, Cm, and La. Journal of the American Chemical Society. PMID 31794205 DOI: 10.1021/Jacs.9B10354  0.389
2019 Pu N, Su J, Xu L, Sun TX, Batista ER, Chen J, Yang P, Shafer JC, Xu C. "Sweeping" Ortho Substituents Drive Desolvation and Overwhelm Electronic Effects in Nd Chelation: A Case of Three Aryldithiophosphinates. Inorganic Chemistry. PMID 31498603 DOI: 10.1021/Acs.Inorgchem.9B01931  0.41
2019 Cheisson T, Jian J, Su J, Eaton TM, Gau MR, Carroll PJ, Batista ER, Yang P, Gibson JK, Schelter EJ. Halide anion discrimination by a tripodal hydroxylamine ligand in gas and condensed phases. Physical Chemistry Chemical Physics : Pccp. PMID 31475264 DOI: 10.1039/C9Cp03764K  0.404
2019 Rice NT, Popov IA, Russo DR, Bacsa J, Batista ER, Yang P, Telser J, La Pierre HS. Design, Isolation, and Spectroscopic Analysis of a Tetravalent Terbium Complex. Journal of the American Chemical Society. PMID 31352780 DOI: 10.1021/Jacs.9B06622  0.462
2019 Goodwin C, Su J, Albrecht-Schmitt T, Blake A, Batista E, Daly S, Dehnen S, Evans W, Gaunt A, Kozimor S, Lichtenberger N, Scott B, Yang P. [Am(C5Me4H)3], an organometallic americium complex. Angewandte Chemie (International Ed. in English). PMID 31190446 DOI: 10.1002/Anie.201905225  0.483
2019 Rice NT, Su J, Gompa TP, Russo DR, Telser J, Palatinus L, Bacsa J, Yang P, Batista ER, La Pierre HS. Homoleptic Imidophosphorane Stabilization of Tetravalent Cerium. Inorganic Chemistry. PMID 30943020 DOI: 10.1021/Acs.Inorgchem.9B00368  0.507
2019 Lehman-Andino I, Su J, Papathanasiou KE, Eaton TM, Jian J, Dan D, Albrecht-Schmitt TE, Dares CJ, Batista ER, Yang P, Gibson JK, Kavallieratos K. Soft-donor dipicolinamide derivatives for selective actinide(iii)/lanthanide(iii) separation: the role of S- vs. O-donor sites. Chemical Communications (Cambridge, England). PMID 30734779 DOI: 10.1039/C8Cc07683A  0.442
2019 Chu T, Popov I, Andrade GA, Maurya S, Yang P, Batista E, Scott BL, Mukundan R, Davis B. Linked Picolinamide Nickel Complexes As Redox Carriers for Non-Aqueous Flow Batteries. Chemsuschem. PMID 30675995 DOI: 10.1002/Cssc.201802985  0.4
2019 Popov IA, Davis BL, Mukundan R, Batista ER, Yang P. Catalyst-Inspired Charge Carriers for High Energy Density Redox Flow Batteries Frontiers in Physics. 6. DOI: 10.3389/Fphy.2018.00141  0.461
2019 Karmakar A, Mukundan R, Yang P, Batista ER. Solubility model of metal complex in ionic liquids from first principle calculations Rsc Advances. 9: 18506-18526. DOI: 10.1039/C9Ra04042K  0.404
2019 Wang G, Batista ER, Yang P. Excess Electrons on Reduced AnO2 (111) Surfaces (An = Th, U, Pu) and Their Impacts on Catalytic Water Splitting The Journal of Physical Chemistry C. 123: 30245-30251. DOI: 10.1021/Acs.Jpcc.9B06543  0.458
2019 Chung C, Guo X, Wang G, Wilson TL, White JT, Nelson AT, Shelyug A, Boukhalfa H, Yang P, Batista ER, Migdisov AA, Roback RC, Navrotsky A, Xu H. Enthalpies of formation and phase stability relations of USi, U3Si5 and U3Si2 Journal of Nuclear Materials. 523: 101-110. DOI: 10.1016/J.Jnucmat.2019.05.052  0.376
2019 Chu T, Popov IA, Andrade GA, Maurya S, Yang P, Batista ER, Scott BL, Mukundan R, Davis BL. Cover Feature: Linked Picolinamide Nickel Complexes as Redox Carriers for Nonaqueous Flow Batteries (ChemSusChem 7/2019) Chemsuschem. 12: 1268-1268. DOI: 10.1002/Cssc.201900794  0.357
2019 Goodwin CAP, Su J, Albrecht‐Schmitt TE, Blake AV, Batista ER, Daly SR, Dehnen S, Evans WJ, Gaunt AJ, Kozimor SA, Lichtenberger N, Scott BL, Yang P. Back Cover: [Am(C 5 Me 4 H) 3 ]: An Organometallic Americium Complex (Angew. Chem. Int. Ed. 34/2019) Angewandte Chemie International Edition. 58: 11924-11924. DOI: 10.1002/Anie.201907513  0.376
2019 Goodwin CAP, Su J, Albrecht‐Schmitt TE, Blake AV, Batista ER, Daly SR, Dehnen S, Evans WJ, Gaunt AJ, Kozimor SA, Lichtenberger N, Scott BL, Yang P. Rücktitelbild: [Am(C 5 Me 4 H) 3 ]: An Organometallic Americium Complex (Angew. Chem. 34/2019) Angewandte Chemie. 131: 12050-12050. DOI: 10.1002/Ange.201907513  0.376
2018 Popov IA, Mehio N, Chu T, Davis BL, Mukundan R, Yang P, Batista ER. Impact of Ligand Substitutions on Multielectron Redox Properties of Fe Complexes Supported by Nitrogenous Chelates. Acs Omega. 3: 14766-14778. PMID 31458151 DOI: 10.1021/acsomega.8b01921  0.359
2018 Su J, Batista ER, Boland KS, Bone SE, Bradley JA, Cary SK, Clark DL, Conradson SD, Ditter AS, Kaltsoyannis N, Keith JM, Kerridge A, Kozimor SA, Löble MW, Martin RL, et al. Energy-Degeneracy-Driven Covalency in Actinide Bonding. Journal of the American Chemical Society. PMID 30540455 DOI: 10.1021/Jacs.8B09436  0.79
2018 Reilly SD, Su J, Keith JM, Yang P, Batista ER, Gaunt AJ, Harwood LM, Hudson MJ, Lewis FW, Scott BL, Sharrad CA, Whittaker DM. Plutonium coordination and redox chemistry with the CyMe-BTPhen polydentate N-donor extractant ligand. Chemical Communications (Cambridge, England). PMID 30349920 DOI: 10.1039/C8Cc06015K  0.705
2018 Kelley MP, Bessen NP, Su J, Urban M, Sinkov SI, Lumetta GJ, Batista ER, Yang P, Shafer JC. Revisiting complexation thermodynamics of transplutonium elements up to einsteinium. Chemical Communications (Cambridge, England). PMID 30175362 DOI: 10.1039/C8Cc05230A  0.429
2018 Cary SK, Su J, Galley SS, Albrecht-Schmitt TE, Batista ER, Ferrier MG, Kozimor SA, Mocko V, Scott BL, Van Alstine CE, White FD, Yang P. A series of dithiocarbamates for americium, curium, and californium. Dalton Transactions (Cambridge, England : 2003). PMID 30168828 DOI: 10.1039/C8Dt02658K  0.405
2018 Tondreau AM, Duignan TJ, Stein BW, Fleischauer VE, Autschbach J, Batista ER, Boncella JM, Ferrier MG, Kozimor SA, Mocko V, Neidig ML, Cary SK, Yang P. A Pseudotetrahedral Uranium(V) Complex. Inorganic Chemistry. PMID 29975519 DOI: 10.1021/Acs.Inorgchem.7B03139  0.466
2018 Su J, Windorff CJ, Batista ER, Evans WJ, Gaunt AJ, Janicke MT, Kozimor SA, Scott BL, Woen DH, Yang P. Identification of the Formal +2 Oxidation State of Neptunium: Synthesis and Structural Characterization of {Np[CH(SiMe)]}. Journal of the American Chemical Society. PMID 29870238 DOI: 10.1021/Jacs.8B03907  0.441
2018 Rungthanaphatsophon P, Duignan TJ, Myers AJ, Vilanova SP, Barnes CL, Autschbach J, Batista ER, Yang P, Walensky JR. Influence of Substituents on the Electronic Structure of Mono- and Bis(phosphido) Thorium(IV) Complexes. Inorganic Chemistry. PMID 29855186 DOI: 10.1021/Acs.Inorgchem.8B00922  0.443
2018 Wang G, Batista ER, Yang P. Ligand induced shape transformation of thorium dioxide nanocrystals. Physical Chemistry Chemical Physics : Pccp. PMID 29700508 DOI: 10.1039/C8Cp00240A  0.411
2018 Kelley MP, Deblonde GJ, Su J, Booth CH, Abergel RJ, Batista ER, Yang P. Bond Covalency and Oxidation State of Actinide Ions Complexed with Therapeutic Chelating Agent 3,4,3-LI(1,2-HOPO). Inorganic Chemistry. PMID 29624372 DOI: 10.1021/Acs.Inorgchem.8B00345  0.469
2018 McSkimming A, Su J, Cheisson T, Gau MR, Carroll PJ, Batista ER, Yang P, Schelter EJ. Coordination Chemistry of a Strongly-Donating Hydroxylamine with Early Actinides: An Investigation of Redox Properties and Electronic Structure. Inorganic Chemistry. PMID 29569906 DOI: 10.1021/Acs.Inorgchem.7B03238  0.464
2018 Deblonde G, Kelley M, Su J, Batista E, Yang P, Booth C, Abergel RJ. Spectroscopic and computational characterization of DTPA-transplutonium chelates: evidencing heterogeneity in the heavy actinide(III) series. Angewandte Chemie (International Ed. in English). PMID 29473263 DOI: 10.1002/Anie.201709183  0.488
2018 Moody NA, Jensen KL, Shabaev A, Lambrakos SG, Smedley J, Finkenstadt D, Pietryga JM, Anisimov PM, Pavlenko V, Batista ER, Lewellen JW, Liu F, Gupta G, Mohite A, Yamaguchi H, et al. Perspectives on Designer Photocathodes for X-ray Free-Electron Lasers: Influencing Emission Properties with Heterostructures and Nanoengineered Electronic States Physical Review Applied. 10. DOI: 10.1103/Physrevapplied.10.047002  0.331
2017 Minasian SG, Batista ER, Booth CH, Clark DL, Keith JM, Kozimor SA, Lukens WW, Martin RL, Shuh DK, Stieber SCE, Tylisczcak T, Wen XD. Quantitative Evidence for Lanthanide-Oxygen Orbital Mixing in CeO2, PrO2, and TbO2. Journal of the American Chemical Society. 139: 18052-18064. PMID 29182343 DOI: 10.1021/Jacs.7B10361  0.817
2017 Fieser ME, Ferrier MG, Su J, Batista E, Cary SK, Engle JW, Evans WJ, Lezama Pacheco JS, Kozimor SA, Olson AC, Ryan AJ, Stein BW, Wagner GL, Woen DH, Vitova T, et al. Evaluating the electronic structure of formal Ln(II) ions in Ln(II)(C5H4SiMe3)3(1-) using XANES spectroscopy and DFT calculations. Chemical Science. 8: 6076-6091. PMID 28989638 DOI: 10.1039/C7Sc00825B  0.457
2017 Duignan T, Autschbach J, Batista E, Yang P. Assessment of tuned range separated exchange functionals for spectroscopies and properties of uranium complexes. Journal of Chemical Theory and Computation. PMID 28700234 DOI: 10.1021/Acs.Jctc.7B00526  0.442
2017 Kelley MP, Su J, Urban M, Luckey M, Batista ER, Yang P, Shafer JC. On the Origin of Covalent Bonding in Heavy Actinides. Journal of the American Chemical Society. PMID 28657317 DOI: 10.1021/Jacs.7B03251  0.451
2017 Cross JN, Su J, Batista ER, Cary SK, Evans WJ, Kozimor SA, Mocko V, Scott BL, Stein BW, Windorff CJ, Yang P. Covalency in Americium(III) Hexachloride. Journal of the American Chemical Society. PMID 28613849 DOI: 10.1021/Jacs.7B03755  0.498
2017 Ferrier MG, Stein BW, Batista ER, Berg JM, Birnbaum ER, Engle JW, John KD, Kozimor SA, Lezama Pacheco JS, Redman LN. Synthesis and Characterization of the Actinium Aquo Ion. Acs Central Science. 3: 176-185. PMID 28386595 DOI: 10.1021/Acscentsci.6B00356  0.341
2017 Gianopoulos CG, Zhurov VV, Minasian SG, Batista ER, Jelsch C, Pinkerton AA. Bonding in Uranium(V) Hexafluoride Based on the Experimental Electron Density Distribution Measured at 20 K. Inorganic Chemistry. PMID 28165229 DOI: 10.1021/Acs.Inorgchem.6B02971  0.413
2017 Gianopoulos CG, Zhurov VV, Minasian SG, Batista ER, Jelsch C, Pinkerton AA. Insights on uranium halogen bonding derived from charge-density studies at 20 K Acta Crystallographica Section a Foundations and Advances. 73: a372-a372. DOI: 10.1107/S0108767317096374  0.314
2017 Wang G, Pandey R, Moody NA, Batista ER. Degradation of Alkali-Based Photocathodes from Exposure to Residual Gases: A First-Principles Study The Journal of Physical Chemistry C. 121: 8399-8408. DOI: 10.1021/Acs.Jpcc.6B12796  0.373
2016 Ferrier MG, Batista ER, Berg JM, Birnbaum ER, Cross JN, Engle JW, La Pierre HS, Kozimor SA, Lezama Pacheco JS, Stein BW, Stieber SC, Wilson JJ. Spectroscopic and computational investigation of actinium coordination chemistry. Nature Communications. 7: 12312. PMID 27531582 DOI: 10.1038/Ncomms12312  0.336
2016 Winston MS, Batista ER, Yang P, Tondreau AM, Boncella JM. Extending Stannyl Anion Chemistry to the Actinides: Synthesis and Characterization of a Uranium-Tin Bond. Inorganic Chemistry. PMID 27219499 DOI: 10.1021/Acs.Inorgchem.6B00543  0.456
2016 Sheng XL, Batista ER, Duan YX, Tian YH. Dimension and bridging ligand effects on Mo-mediated catalytic transformation of dinitrogen to ammonia: Chain-like extended models of Nishibayashi's catalyst Computational and Theoretical Chemistry. 1095: 134-141. DOI: 10.1016/J.Comptc.2016.09.022  0.353
2016 Wiggins B, Batista E, Burger A, Stassun K, Stowe A. Density functional theory investigation of the LiIn1-x Ga x Se2 solid solution Physica Status Solidi (B). 253: 1465-1471. DOI: 10.1002/Pssb.201600273  0.36
2015 Brown JL, Batista ER, Boncella JM, Gaunt AJ, Reilly SD, Scott BL, Tomson NC. A Linear trans-Bis(imido) Neptunium(V) Actinyl Analog: Np(V)(NDipp)2((t)Bu2bipy)2Cl (Dipp = 2,6-(i)Pr2C6H3). Journal of the American Chemical Society. 137: 9583-6. PMID 26200434 DOI: 10.1021/Jacs.5B06667  0.317
2015 Löble MW, Keith JM, Altman AB, Stieber SC, Batista ER, Boland KS, Conradson SD, Clark DL, Lezama Pacheco J, Kozimor SA, Martin RL, Minasian SG, Olson AC, Scott BL, Shuh DK, et al. Covalency in lanthanides. An X-ray absorption spectroscopy and density functional theory study of LnCl6(x-) (x = 3, 2). Journal of the American Chemical Society. 137: 2506-23. PMID 25689484 DOI: 10.1021/Ja510067V  0.79
2015 Wilson JJ, Ferrier M, Radchenko V, Maassen JR, Engle JW, Batista ER, Martin RL, Nortier FM, Fassbender ME, John KD, Birnbaum ER. Evaluation of nitrogen-rich macrocyclic ligands for the chelation of therapeutic bismuth radioisotopes. Nuclear Medicine and Biology. 42: 428-38. PMID 25684650 DOI: 10.1016/J.Nucmedbio.2014.12.007  0.574
2015 Wilson JJ, Birnbaum ER, Batista ER, Martin RL, John KD. Synthesis and characterization of nitrogen-rich macrocyclic ligands and an investigation of their coordination chemistry with lanthanum(III). Inorganic Chemistry. 54: 97-109. PMID 25526533 DOI: 10.1021/Ic501843C  0.607
2015 Li Z, Potapenko DV, Rim KT, Flytzani-Stephanopoulos M, Flynn GW, Osgood RM, Wen XD, Batista ER. Reactions of deuterated methanol (CD3OD) on Fe3O4(111) Journal of Physical Chemistry C. 119: 1113-1120. DOI: 10.1021/Jp510821G  0.467
2015 Pierpont AW, Batista ER, Martin RL, Chen W, Kim JK, Hoyt CB, Gordon JC, Michalczyk R, Silks LAP, Wu R. Origins of the regioselectivity in the lutetium triflate catalyzed ketalization of acetone with glycerol: A DFT study Acs Catalysis. 5: 1013-1019. DOI: 10.1021/Cs5010932  0.57
2015 Batista ER, Jónsson H. Corrigendum to "Diffusion and Island formation on the ice Ih basal plane surface" [Comput. Mater. Sci. 20 (2001) 325-336] Computational Materials Science. DOI: 10.1016/J.Commatsci.2015.02.047  0.492
2014 Ho J, Newcomer MB, Ragain CM, Gascon JA, Batista ER, Loria JP, Batista VS. MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-Quadruplex. Journal of Chemical Theory and Computation. 10: 5125-35. PMID 26584390 DOI: 10.1021/Ct500571K  0.349
2014 Olson AC, Keith JM, Batista ER, Boland KS, Daly SR, Kozimor SA, MacInnes MM, Martin RL, Scott BL. Using solution- and solid-state S K-edge X-ray absorption spectroscopy with density functional theory to evaluate M-S bonding for MS4(2-) (M = Cr, Mo, W) dianions. Dalton Transactions (Cambridge, England : 2003). 43: 17283-95. PMID 25311904 DOI: 10.1039/C4Dt02302A  0.784
2014 Tian YH, Pierpont AW, Batista ER. How does Nishibayashi's molybdenum complex catalyze dinitrogen reduction to ammonia? Inorganic Chemistry. 53: 4177-83. PMID 24679106 DOI: 10.1021/Ic500221N  0.324
2014 Minasian SG, Keith JM, Batista ER, Boland KS, Clark DL, Kozimor SA, Martin RL, Shuh DK, Tyliszczak T. New evidence for 5f covalency in actinocenes determined from carbon K-edge XAS and electronic structure theory Chemical Science. 5: 351-359. DOI: 10.1039/C3Sc52030G  0.786
2014 Wen XD, Löble MW, Batista ER, Bauer E, Boland KS, Burrell AK, Conradson SD, Daly SR, Kozimor SA, Minasian SG, Martin RL, McCleskey TM, Scott BL, Shuh DK, Tyliszczak T. Electronic structure and O K-edge XAS spectroscopy of U3O 8 Journal of Electron Spectroscopy and Related Phenomena. 194: 81-87. DOI: 10.1016/J.Elspec.2014.03.005  0.693
2014 Kozimor SA, Olson AC, Daly SR, Batista ER, Bauer E, Boland KS, Gaunt A, Keith JM, Martin RL, Scott BL. Evaluation of orbital mixing in soft-donor dithiophosphinate extradants using sulfur K-edge X-ray absorption spectroscopy and time-dependent density functional theory Plutonium Futures: the Science 2014. 48-50.  0.758
2013 Nayyar IH, Batista ER, Tretiak S, Saxena A, Smith DL, Martin RL. Role of Geometric Distortion and Polarization in Localizing Electronic Excitations in Conjugated Polymers. Journal of Chemical Theory and Computation. 9: 1144-54. PMID 26588757 DOI: 10.1021/Ct300837D  0.726
2013 Kilina S, Dandu N, Batista ER, Saxena A, Martin RL, Smith DL, Tretiak S. Effect of Packing on Formation of Deep Carrier Traps in Amorphous Conjugated Polymers. The Journal of Physical Chemistry Letters. 4: 1453-9. PMID 26282298 DOI: 10.1021/Jz4003197  0.681
2013 Minasian SG, Keith JM, Batista ER, Boland KS, Kozimor SA, Martin RL, Shuh DK, Tyliszczak T, Vernon LJ. Carbon K-edge X-ray absorption spectroscopy and time-dependent density functional theory examination of metal-carbon bonding in metallocene dichlorides. Journal of the American Chemical Society. 135: 14731-40. PMID 24047199 DOI: 10.1021/Ja405844J  0.77
2013 Wikfeldt KT, Batista ER, Vila FD, Jónsson H. A transferable H2O interaction potential based on a single center multipole expansion: SCME. Physical Chemistry Chemical Physics : Pccp. 15: 16542-56. PMID 23949215 DOI: 10.1039/C3Cp52097H  0.461
2013 Bejger C, Tian YH, Barker BJ, Boland KS, Scott BL, Batista ER, Kozimor SA, Sessler JL. Synthesis and characterization of a tetrathiafulvalene-salphen actinide complex. Dalton Transactions (Cambridge, England : 2003). 42: 6716-9. PMID 23572119 DOI: 10.1039/C3Dt50698C  0.372
2013 Minasian SG, Keith JM, Batista ER, Boland KS, Bradley JA, Daly SR, Kozimor SA, Lukens WW, Martin RL, Nordlund D, Seidler GT, Shuh DK, Sokaras D, Tyliszczak T, Wagner GL, et al. Covalency in metal-oxygen multiple bonds evaluated using oxygen K-edge spectroscopy and electronic structure theory. Journal of the American Chemical Society. 135: 1864-71. PMID 23351138 DOI: 10.1021/Ja310223B  0.793
2013 Spencer LP, Yang P, Minasian SG, Jilek RE, Batista ER, Boland KS, Boncella JM, Conradson SD, Clark DL, Hayton TW, Kozimor SA, Martin RL, MacInnes MM, Olson AC, Scott BL, et al. Tetrahalide complexes of the [U(NR)2]2+ ion: synthesis, theory, and chlorine K-edge X-ray absorption spectroscopy. Journal of the American Chemical Society. 135: 2279-90. PMID 23320417 DOI: 10.1021/Ja310575J  0.701
2013 Wen XD, Martin RL, Scuseria GE, Rudin SP, Batista ER, Burrell AK. Screened hybrid and DFT + U studies of the structural, electronic, and optical properties of U3O8. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 025501. PMID 23178751 DOI: 10.1088/0953-8984/25/2/025501  0.695
2013 Waidmann CR, Pierpont AW, Batista ER, Gordon JC, Martin RL, Pete Silks LA, West RM, Wu R. Functional group dependence of the acid catalyzed ring opening of biomass derived furan rings: An experimental and theoretical study Catalysis Science and Technology. 3: 106-115. DOI: 10.1039/C2Cy20395B  0.589
2013 Duhovi? S, Oria JV, Odoh SO, Schreckenbach G, Batista ER, Diaconescu PL. Investigation of the electronic structure of mono(1,1′- diamidoferrocene) uranium(IV) complexes Organometallics. 32: 6012-6021. DOI: 10.1021/Om400521K  0.422
2013 Kilina S, Dandu N, Batista ER, Saxena A, Martin RL, Smith DL, Tretiak S. Effect of packing on formation of deep carrier traps in amorphous conjugated polymers Journal of Physical Chemistry Letters. 4: 1453-1459. DOI: 10.1021/jz4003197  0.612
2013 Wen XD, Martin RL, Scuseria GE, Rudin SP, Batista ER. A screened hybrid DFT study of actinide oxides, nitrides, and carbides Journal of Physical Chemistry C. 117: 13122-13128. DOI: 10.1021/Jp403141T  0.711
2013 Nayyar IH, Batista ER, Tretiak S, Saxena A, Smith DL, Martin RL. Role of geometric distortion and polarization in localizing electronic excitations in conjugated polymers Journal of Chemical Theory and Computation. 9: 1144-1154. DOI: 10.1021/ct300837d  0.649
2013 Nayyar IH, Batista ER, Tretiak S, Saxena A, Smith DL, Martin RL. Effect of trans- and cis-isomeric defects on the localization of the charged excitations in π-conjugated organic polymers Journal of Polymer Science, Part B: Polymer Physics. 51: 935-942. DOI: 10.1002/Polb.23291  0.696
2012 Wen XD, Rudin SP, Batista ER, Clark DL, Scuseria GE, Martin RL. Rotational rehybridization and the high temperature phase of UC2. Inorganic Chemistry. 51: 12650-9. PMID 23148624 DOI: 10.1021/Ic301133M  0.677
2012 Rim KT, Eom D, Chan SW, Flytzani-Stephanopoulos M, Flynn GW, Wen XD, Batista ER. Scanning tunneling microscopy and theoretical study of water adsorption on Fe3O4: implications for catalysis. Journal of the American Chemical Society. 134: 18979-85. PMID 23092372 DOI: 10.1021/Ja305294X  0.47
2012 Wen XD, Martin RL, Roy LE, Scuseria GE, Rudin SP, Batista ER, McCleskey TM, Scott BL, Bauer E, Joyce JJ, Durakiewicz T. Effect of spin-orbit coupling on the actinide dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): a screened hybrid density functional study. The Journal of Chemical Physics. 137: 154707. PMID 23083184 DOI: 10.1063/1.4757615  0.695
2012 Daly SR, Keith JM, Batista ER, Boland KS, Clark DL, Kozimor SA, Martin RL. Sulfur K-edge X-ray absorption spectroscopy and time-dependent density functional theory of dithiophosphinate extractants: minor actinide selectivity and electronic structure correlations. Journal of the American Chemical Society. 134: 14408-22. PMID 22920323 DOI: 10.1021/Ja303999Q  0.775
2012 Daly SR, Keith JM, Batista ER, Boland KS, Kozimor SA, Martin RL, Scott BL. Probing Ni[S2PR2]2 electronic structure to generate insight relevant to minor actinide extraction chemistry. Inorganic Chemistry. 51: 7551-60. PMID 22746670 DOI: 10.1021/Ic3001587  0.778
2012 Minasian SG, Keith JM, Batista ER, Boland KS, Clark DL, Conradson SD, Kozimor SA, Martin RL, Schwarz DE, Shuh DK, Wagner GL, Wilkerson MP, Wolfsberg LE, Yang P. Determining relative f and d orbital contributions to M-Cl covalency in MCl6(2-) (M = Ti, Zr, Hf, U) and UOCl5(-) using Cl K-edge X-ray absorption spectroscopy and time-dependent density functional theory. Journal of the American Chemical Society. 134: 5586-97. PMID 22404133 DOI: 10.1021/Ja2105015  0.804
2012 Keith JM, Batista ER. Theoretical examination of the thermodynamic factors in the selective extraction of Am3+ from Eu3+ by dithiophosphinic acids. Inorganic Chemistry. 51: 13-5. PMID 22168432 DOI: 10.1021/Ic202061B  0.663
2011 Schnaars DD, Batista ER, Gaunt AJ, Hayton TW, May I, Reilly SD, Scott BL, Wu G. Differences in actinide metal-ligand orbital interactions: comparison of U(IV) and Pu(IV) β-ketoiminate N,O donor complexes. Chemical Communications (Cambridge, England). 47: 7647-9. PMID 21655591 DOI: 10.1039/C1Cc12409A  0.367
2011 Diaconu CV, Batista ER, Martin RL, Smith DL, Crone BK, Crooker SA, Smith'S DL. Circularly polarized photoluminescence from platinum porphyrins in organic hosts: Magnetic field and temperature dependence Journal of Applied Physics. 109. DOI: 10.1063/1.3569584  0.537
2011 Nayyar IH, Batista ER, Tretiak S, Saxena A, Smith DL, Martin RL. Localization of electronic excitations in conjugated polymers studied by DFT Journal of Physical Chemistry Letters. 2: 566-571. DOI: 10.1021/Jz101740W  0.708
2011 Waidmann CR, Batista ER, Gordon JC, Martin RL, Pierpont AW, Silks LA, Wu R. Furan ring-opening of biomass-derived substrates Acs National Meeting Book of Abstracts 0.5
2011 Keith JM, Batista ER, Martin RL, Wu R, Silks LP, Gordon JC. Catalyzed conversion of non-food biomass to fuels: Probing the mechanism of the initial C - C bond forming step Acs National Meeting Book of Abstracts 0.712
2011 Pierpont AW, Batista ER, Chen W, Gordon JC, Martin RL, Michalczyk R, Silks LA. DFT studies of stereoselectivity in lanthanide-catalyzed acetal and ketal formation from biorenewable polyols Acs National Meeting Book of Abstracts 0.555
2011 Pierpont AW, Martin RL, Batista ER, Kiplinger J, Travia NE. DFT study of Cp2Th and Cp2U catalysts for hydrodenitrogenation (HDN), hydrodesulfurization (HDS) and hydrodeoxygenation(HDO) Acs National Meeting Book of Abstracts 0.509
2010 Bradley JA, Yang P, Batista ER, Boland KS, Burns CJ, Clark DL, Conradson SD, Kozimor SA, Martin RL, Seidler GT, Scott BL, Shuh DK, Tyliszczak T, Wilkerson MP, Wolfsberg LE. Experimental and theoretical comparison of the O K-edge nonresonant inelastic X-ray scattering and X-ray absorption spectra of NaReO4. Journal of the American Chemical Society. 132: 13914-21. PMID 20839792 DOI: 10.1021/Ja1040978  0.693
2010 Thomson RK, Cantat T, Scott BL, Morris DE, Batista ER, Kiplinger JL. Uranium azide photolysis results in C-H bond activation and provides evidence for a terminal uranium nitride. Nature Chemistry. 2: 723-9. PMID 20729890 DOI: 10.1038/Nchem.705  0.335
2010 Roy LE, Ortiz-Acosta D, Batista ER, Scott BL, Blair MW, May I, Del Sesto RE, Martin RL. Luminescence in Ce(IV) polyoxometalate [Ce(W5O18)2]8-: a combined experimental and theoretical study. Chemical Communications (Cambridge, England). 46: 1848-50. PMID 20198229 DOI: 10.1039/B926660G  0.623
2010 Jakubikova E, Martin RL, Batista ER. Systematic study of modifications to ruthenium(II) polypyridine dyads for electron injection enhancement. Inorganic Chemistry. 49: 2975-82. PMID 20141117 DOI: 10.1021/Ic902504Y  0.798
2010 Da Re RE, Eglin JL, Carlson CN, John KD, Morris DE, Woodruff WH, Bailey JA, Batista E, Martin RL, Cotton FA, Hillard EA, Murillo CA, Sattelberger AP, Donohoe RJ. Nature of bonding in complexes containing "supershort" metal-metal bonds. raman and theoretical study of M2(dmp)4 [M = Cr (natural abundance Cr, 50Cr, and 54Cr) and Mo; dmp = 2,6-dimethoxyphenyl]. Journal of the American Chemical Society. 132: 1839-47. PMID 20092271 DOI: 10.1021/Ja9055504  0.616
2010 Schelter EJ, Wu R, Scott BL, Thompson JD, Cantat T, John KD, Batista ER, Morris DE, Kiplinger JL. Actinide redox-active ligand complexes: reversible intramolecular electron-transfer in U(dpp-BIAN)2/U(dpp-BIAN)2(THF). Inorganic Chemistry. 49: 924-33. PMID 20039611 DOI: 10.1021/Ic901636F  0.42
2010 Spencer LP, Yang P, Scott BL, Batista ER, Boncella JM. Uranium(VI) bis(imido) disulfonamide and dihalide complexes: Synthesis density functional theory analysis Comptes Rendus Chimie. 13: 758-766. DOI: 10.1016/J.Crci.2010.01.016  0.427
2010 Wilkerson MP, Batista ER, Berg JM, Boland KS, Clark DL, Conradson SD, Kozimor SA, Martin RL, Scott BL, Wagner GL, Yang P. Near-infrared photoluminescence and ligand K-edge X-ray absorption spectroscopies of AnO2Cl4 2- (An: U, Np, Pu) Plutonium Futures - the Science 2010. 72-73.  0.581
2010 Clarke DL, Batista ER, Boland KS, Bradley JA, Conradson SD, Kaltsoyannis N, Kozimor SA, Martin RL, Seidler GT, Tassell MJ, Wilkerson MP, Yang P. Unexpected covalency from actinide 5f orbital interactions (An = Th, U, Np, Pu) determined from chlorine K-edge X-ray absorption spectroscopy and electronic structure theory Plutonium Futures - the Science 2010. 115-116.  0.62
2010 Kozimor SA, Yang P, Batista ER, Boland KS, Burns CJ, Clark DL, Conradson SD, Martin RL, Wilkerson MP, Wolfsberg LE. Covalency trends for d- and f-element metallocene dichlorides determined from chlorine K-edge x-ray absorption spectroscopy and time dependent-density functional theory Plutonium Futures - the Science 2010. 117-118.  0.606
2009 Spencer LP, Yang P, Scott BL, Batista ER, Boncella JM. Oxidative addition to U(V)-U(V) dimers: facile routes to uranium(VI) bis(imido) complexes. Inorganic Chemistry. 48: 11615-23. PMID 19947591 DOI: 10.1021/Ic901581R  0.434
2009 Jakubikova E, Chen W, Dattelbaum DM, Rein FN, Rocha RC, Martin RL, Batista ER. Electronic structure and spectroscopy of [Ru(tpy)(2)](2+), [Ru(tpy)(bpy)(H(2)O)](2+), and [Ru(tpy)(bpy)(Cl)](+). Inorganic Chemistry. 48: 10720-5. PMID 19842666 DOI: 10.1021/Ic901477M  0.81
2009 Kozimor SA, Yang P, Batista ER, Boland KS, Burns CJ, Clark DL, Conradson SD, Martin RL, Wilkerson MP, Wolfsberg LE. Trends in covalency for d- and f-element metallocene dichlorides identified using chlorine K-edge X-ray absorption spectroscopy and time-dependent density functional theory. Journal of the American Chemical Society. 131: 12125-36. PMID 19705913 DOI: 10.1021/Ja9015759  0.714
2009 Jakubikova E, Snoeberger RC, Batista VS, Martin RL, Batista ER. Interfacial electron transfer in TiO(2) surfaces sensitized with Ru(II)-polypyridine complexes. The Journal of Physical Chemistry. A. 113: 12532-40. PMID 19594155 DOI: 10.1021/Jp903966N  0.793
2009 Roy LE, Jakubikova E, Guthrie MG, Batista ER. Calculation of one-electron redox potentials revisited. Is it possible to calculate accurate potentials with density functional methods? The Journal of Physical Chemistry. A. 113: 6745-50. PMID 19459608 DOI: 10.1021/Jp811388W  0.791
2009 Spencer LP, Schelter EJ, Yang P, Gdula RL, Scott BL, Thompson JD, Kiplinger JL, Batista ER, Boncella JM. Cation-cation interactions, magnetic communication, and reactivity of the pentavalent uranium ion [U(NtBu)2]+. Angewandte Chemie (International Ed. in English). 48: 3795-8. PMID 19378314 DOI: 10.1002/Anie.200806190  0.405
2009 Spencer LP, Yang P, Scott BL, Batista ER, Boncella JM. Uranium(VI) bis(imido) chalcogenate complexes: synthesis and density functional theory analysis. Inorganic Chemistry. 48: 2693-700. PMID 19216556 DOI: 10.1021/Ic802212M  0.457
2008 Kilina S, Batista ER, Yang P, Tretiak S, Saxena A, Martin RL, Smith DL. Electronic structure of self-assembled amorphous polyfluorenes. Acs Nano. 2: 1381-8. PMID 19206305 DOI: 10.1021/Nn800204M  0.74
2008 Roy LE, Batista ER, Hay PJ. Theoretical studies on the redox potentials of Fe dinuclear complexes as models for hydrogenase. Inorganic Chemistry. 47: 9228-37. PMID 18811143 DOI: 10.1021/Ic800541W  0.612
2008 Kozimor SA, Yang P, Batista ER, Boland KS, Burns CJ, Christensen CN, Clark DL, Conradson SD, Hay PJ, Lezama JS, Martin RL, Schwarz DE, Wilkerson MP, Wolfsberg LE. Covalency trends in group IV metallocene dichlorides. chlorine K-edge X-ray absorption spectroscopy and time dependent-density functional theory. Inorganic Chemistry. 47: 5365-71. PMID 18470982 DOI: 10.1021/Ic8004932  0.758
2008 Spencer LP, Yang P, Scott BL, Batista ER, Boncella JM. Imido exchange in bis(imido) uranium(VI) complexes with aryl isocyanates. Journal of the American Chemical Society. 130: 2930-1. PMID 18271590 DOI: 10.1021/Ja7107454  0.461
2008 Zehnder RA, Batista ER, Scott BL, Peper SM, Goff GS, Runde WH. Synthesis, crystallographic characterization, and conformational prediction of a structurally unique molecular mixed-ligand U(VI) solid, Na 6[UO2(O2)2(OH)2](OH) 2·14H2O Radiochimica Acta. 96: 575-578. DOI: 10.1524/Ract.2008.1539  0.362
2007 Batista ER, Martin RL. Electron localization in the ground state of the ruthenium blue dimer. Journal of the American Chemical Society. 129: 7224-5. PMID 17516645 DOI: 10.1021/Ja0712773  0.638
2007 Yang P, Batista ER, Tretiak S, Saxena A, Martin RL, Smith DL. Effect of intramolecular disorder and intermolecular electronic interactions on the electronic structure of poly-p-phenylene vinylene Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.241201  0.723
2006 Hayton TW, Boncella JM, Scott BL, Batista ER. Exchange of an imido ligand in bis(imido) complexes of uranium. Journal of the American Chemical Society. 128: 12622-3. PMID 17002336 DOI: 10.1021/Ja064400J  0.372
2006 Hayton TW, Boncella JM, Scott BL, Batista ER, Hay PJ. Synthesis and reactivity of the imido analogues of the uranyl ion. Journal of the American Chemical Society. 128: 10549-59. PMID 16895423 DOI: 10.1021/Ja0629155  0.576
2006 Batista ER, Heyd J, Hennig RG, Uberuaga BP, Martin RL, Scuseria GE, Umrigar CJ, Wilkins JW. Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/Physrevb.74.121102  0.705
2005 Peralta JE, Batista ER, Scuseria GE, Martin RL. All-Electron Hybrid Density Functional Calculations on UFn and UCln (n = 1-6). Journal of Chemical Theory and Computation. 1: 612-6. PMID 26641682 DOI: 10.1021/Ct050047G  0.659
2005 Batista ER, Martin RL. On the excited states involved in the luminescent probe [Ru(bpy)2dppz]2+. The Journal of Physical Chemistry. A. 109: 3128-33. PMID 16833639 DOI: 10.1021/Jp050673+  0.641
2005 Batista ER, Martin RL. Exciton localization in a Pt-acetylide complex. The Journal of Physical Chemistry. A. 109: 9856-9. PMID 16833300 DOI: 10.1021/Jp053139A  0.651
2005 Batista ER, Ayotte P, Bili? A, Kay BD, Jónsson H. What determines the sticking probability of water molecules on ice? Physical Review Letters. 95: 223201. PMID 16384215 DOI: 10.1103/Physrevlett.95.223201  0.435
2005 Hayton TW, Boncella JM, Scott BL, Palmer PD, Batista ER, Hay PJ. Synthesis of imido analogs of the uranyl ion. Science (New York, N.Y.). 310: 1941-3. PMID 16373571 DOI: 10.1126/Science.1120069  0.612
2005 Peralta JE, Batista ER, Scuseria GE, Martin RL. All-electron hybrid density functional calculations on UFn and UCln (n = 1-6) Journal of Chemical Theory and Computation. 1: 612-616. DOI: 10.1021/ct050047g  0.604
2004 Batista ER, Martin RL, Hay PJ. Density functional investigations of the properties and thermochemistry of UFn and UCln (n=1,...,6). The Journal of Chemical Physics. 121: 11104-11. PMID 15634063 DOI: 10.1063/1.1811607  0.726
2004 Batista ER, Martin RL, Hay PJ, Peralta JE, Scuseria GE. Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches. The Journal of Chemical Physics. 121: 2144-50. PMID 15260768 DOI: 10.1063/1.1768518  0.736
2004 Rim KT, Müller T, Fitts JP, Adib K, Camillone N, Osgood RM, Batista ER, Friesner RA, Joyce SA, Flynn GW. Scanning tunneling microscopy and theoretical study of competitive reactions in the dissociative chemisorption of CCl 4 on iron oxide surfaces Journal of Physical Chemistry B. 108: 16753-16760. DOI: 10.1021/Jp030937X  0.492
2002 Batista ER, Friesner RA. A self-consistent charge-embedding methodology for ab initio quantum chemical cluster modeling of ionic solids and surfaces: Application to the (001) surface of hematite (α-Fe2O3) Journal of Physical Chemistry B. 106: 8136-8141. DOI: 10.1021/Jp020509B  0.486
2001 Batista ER, Jónsson H. Diffusion and Island formation on the ice Ih basal plane surface Computational Materials Science. 20: 325-336. DOI: 10.1016/S0927-0256(00)00190-7  0.439
2000 Batista ER, Xantheas SS, Jónsson H. Electric fields in ice and near water clusters The Journal of Chemical Physics. 112: 3285-3292. DOI: 10.1063/1.480912  0.507
1999 Uberuaga BP, Batista ER, Jónsson H. Elastic sheet method for identifying atoms in molecules The Journal of Chemical Physics. 111: 10664-10669. DOI: 10.1063/1.480420  0.617
1999 Batista ER, Xantheas SS, Jónsson H. Multipole moments of water molecules in clusters and ice Ih from first principles calculations The Journal of Chemical Physics. 111: 6011-6015. DOI: 10.1063/1.479897  0.508
1999 Uberuaga BP, Batista ER, Jónsson H. Elastic sheet method for identifying atoms in molecules Journal of Chemical Physics. 111: 10664-10669.  0.433
1998 Batista ER, Xantheas SS, Jónsson H. Molecular multipole moments of water molecules in ice Ih Journal of Chemical Physics. 109: 4546-4551. DOI: 10.1063/1.477058  0.509
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