E. Batista

发表

Exploring electrochemical windows of room-temperature ionic liquids: a computational study.

Yong Tian, G. Goff, W. Runde, 2012, The journal of physical chemistry. B.

Calculation of one-electron redox potentials revisited. Is it possible to calculate accurate potentials with density functional methods?

L. E. Roy, E. Jakubikova, E. Batista, 2009, The journal of physical chemistry. A.

Halide anion discrimination by a tripodal hydroxylamine ligand in gas and condensed phases.

Ping Yang, P. Carroll, Michael R. Gau, 2019, Physical chemistry chemical physics : PCCP.

Synthesis of Imido Analogs of the Uranyl Ion

B. Scott, P. Hay, E. Batista, 2005, Science.

Differences in actinide metal-ligand orbital interactions: comparison of U(IV) and Pu(IV) β-ketoiminate N,O donor complexes.

B. Scott, E. Batista, I. May, 2011, Chemical communications.

The MOD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes.

V. Batista, M. Askerka, J. Gascón, 2016, Methods in enzymology.

Effect of intramolecular disorder and intermolecular electronic interactions on the electronic structure of poly-p-phenylene vinylene

Richard L. Martin, A. Saxena, Ping Yang, 2007, 0707.2002.

Identification of the Formal +2 Oxidation State of Neptunium: Synthesis and Structural Characterization of {NpII[C5H3(SiMe3)2]3}1.

B. Scott, Ping Yang, E. Batista, 2018, Journal of the American Chemical Society.

Electron localization in the ground state of the ruthenium blue dimer.

Richard L. Martin, E. Batista, R. L. Martin, 2007, Journal of the American Chemical Society.

Covalency trends in group IV metallocene dichlorides. chlorine K-edge X-ray absorption spectroscopy and time dependent-density functional theory.

Richard L. Martin, Ping Yang, P. Hay, 2008, Inorganic chemistry.

Understanding Ketone Hydrodeoxygenation for the Production of Fuels and Feedstocks From Biomass

Andrew D. Sutton, Yong Tian, E. Batista, 2015 .

Catalyst-Inspired Charge Carriers for High Energy Density Redox Flow Batteries

Ping Yang, R. Mukundan, E. Batista, 2019, Front. Phys..

Energy-Degeneracy-Driven Covalency in Actinide Bonding.

Richard L. Martin, D. Shuh, G. Seidler, 2018, Journal of the American Chemical Society.

Bonding in Uranium(V) Hexafluoride Based on the Experimental Electron Density Distribution Measured at 20 K.

C. Jelsch, V. V. Zhurov, E. Batista, 2017, Inorganic chemistry.

A Linear trans-Bis(imido) Neptunium(V) Actinyl Analog: Np(V)(NDipp)2((t)Bu2bipy)2Cl (Dipp = 2,6-(i)Pr2C6H3).

B. Scott, E. Batista, J. Boncella, 2015, Journal of the American Chemical Society.

Computational Studies of Bonding and Reactivity in Actinide Molecular Complexes

Richard L. Martin, Ping Yang, E. Batista, 2015 .

New evidence for 5f covalency in actinocenes determined from carbon K-edge XAS and electronic structure theory

Richard L. Martin, T. Tyliszczak, D. Shuh, 2014 .

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.

Richard L. Martin, D. Shuh, Ping Yang, 2012, Journal of the American Chemical Society.

MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-Quadruplex.

J. P. Loria, V. Batista, J. Gascón, 2014, Journal of chemical theory and computation.

Perspectives on Designer Photocathodes for X-ray Free-Electron Lasers: Influencing Emission Properties with Heterostructures and Nanoengineered Electronic States

Gautam Gupta, K. Jensen, S. Lambrakos, 2018, Physical Review Applied.

Water on Actinide Dioxide Surfaces: A Review of Recent Progress

Ping Yang, E. Batista, Gaoxue Wang, 2020, Applied Sciences.

Electronic structure of self-assembled amorphous polyfluorenes.

Richard L. Martin, A. Saxena, Ping Yang, 2008, ACS nano.

High Resolution X-Ray Spectra for Chemical Speciation in the SEM

Lei Xu, G. Wagner, C. Fontes, 2021, Microscopy and Microanalysis.

Impact of Ligand Substitutions on Multielectron Redox Properties of Fe Complexes Supported by Nitrogenous Chelates

Ping Yang, R. Mukundan, N. Mehio, 2018, ACS omega.

Carbon K-edge X-ray absorption spectroscopy and time-dependent density functional theory examination of metal-carbon bonding in metallocene dichlorides.

Richard L. Martin, T. Tyliszczak, L. Vernon, 2013, Journal of the American Chemical Society.

Probing Ni[S2PR2]2 electronic structure to generate insight relevant to minor actinide extraction chemistry.

Richard L. Martin, B. Scott, J. Keith, 2012, Inorganic chemistry.

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].

Richard L. Martin, J. L. Eglin, F. Cotton, 2010, Journal of the American Chemical Society.

High-pressure structural behavior and elastic properties of U3Si5: A combined synchrotron XRD and DFT study

Ping Yang, Hongwu Xu, J. Baker, 2020 .

Hyperspectral X-ray Imaging with TES Detectors for Nanoscale Chemical Speciation Mapping

G. Hilton, M. Caffrey, Kathryn G. Mcintosh, 2020 .

Uranium(VI) bis(imido) disulfonamide and dihalide complexes: Synthesis density functional theory analysis

B. Scott, Ping Yang, E. Batista, 2010 .

Synthesis, crystallographic characterization, and conformational prediction of a structurally unique molecular mixed-ligand U(VI) solid, Na6[UO2(O2)2(OH)2](OH)2·14H2O

B. Scott, G. Goff, W. Runde, 2008 .

Theoretical examination of the thermodynamic factors in the selective extraction of Am3+ from Eu3+ by dithiophosphinic acids.

J. Keith, E. Batista, 2012, Inorganic chemistry.

Advancing Chelation Chemistry for Actinium and Other +3 f-Elements, Am, Cm, and La.

B. Scott, Ping Yang, E. Batista, 2019, Journal of the American Chemical Society.

Theoretical studies on the stability of molecular platinum catalysts for hydrogen production.

R. Kobayashi, G. Scalmani, L. E. Roy, 2009, Dalton transactions.

Localization of Electronic Excitations in Conjugated Polymers Studied by DFT

A. Saxena, Darryl L. Smith, S. Tretiak, 2011 .

Computer-Assisted Design of Macrocyclic Chelators for Actinium-225 Radiotherapeutics.

L. Lilley, Ping Yang, E. Batista, 2020, Inorganic chemistry.

Tetrahalide complexes of the [U(NR)2]2+ ion: synthesis, theory, and chlorine K-edge X-ray absorption spectroscopy.

B. Scott, D. Shuh, Molly M. MacInnes, 2013, Journal of the American Chemical Society.

[Am(C5Me4H)3], an organometallic americium complex.

Conrad A. P. Goodwin, B. Scott, W. Evans, 2019, Angewandte Chemie.

Evaluating the electronic structure of formal Ln II ions in Ln II (C 5 H 4 SiMe 3 ) 31 (cid:1) using XANES spectroscopy and DFT calculations †

M. Fieser, W. Evans, J. Engle, 2017 .

Evaluating the electronic structure of formal LnII ions in LnII(C5H4SiMe3)3 1– using XANES spectroscopy and DFT calculations

M. Fieser, W. Evans, J. Engle, 2017, Chemical science.

Uranium azide photolysis results in C-H bond activation and provides evidence for a terminal uranium nitride.

B. Scott, T. Cantat, E. Batista, 2010, Nature chemistry.

Homoleptic Imidophosphorane Stabilization of Tetravalent Cerium.

Ping Yang, J. Bacsa, E. Batista, 2019, Inorganic chemistry.

Effect of trans‐ and cis‐isomeric defects on the localization of the charged excitations in π‐conjugated organic polymers

A. Saxena, Darryl L. Smith, S. Tretiak, 2013 .

Role of Geometric Distortion and Polarization in Localizing Electronic Excitations in Conjugated Polymers.

A. Saxena, Darryl L. Smith, S. Tretiak, 2013, Journal of Chemical Theory and Computation.

Circularly polarized photoluminescence from platinum porphyrins in organic hosts: Magnetic field and temperature dependence

Darryl L. Smith, S. Crooker, E. Batista, 2011 .

Electronic structure and O K-edge XAS spectroscopy of U3O8

T. Tyliszczak, B. Scott, D. Shuh, 2014 .

Experimental and theoretical comparison of the O K-edge nonresonant inelastic X-ray scattering and X-ray absorption spectra of NaReO4.

T. Tyliszczak, B. Scott, D. Shuh, 2010, Journal of the American Chemical Society.

Enthalpies of formation and phase stability relations of USi, U3Si5 and U3Si2

A. Navrotsky, Ping Yang, Hongwu Xu, 2019, Journal of Nuclear Materials.

Covalency in metal-oxygen multiple bonds evaluated using oxygen K-edge spectroscopy and electronic structure theory.

T. Tyliszczak, D. Sokaras, D. Nordlund, 2013, Journal of the American Chemical Society.

Expanding the potential of redox carriers for flow battery applications

Ping Yang, R. Mukundan, E. Batista, 2020 .

Sulfur K-edge X-ray absorption spectroscopy and time-dependent density functional theory of dithiophosphinate extractants: minor actinide selectivity and electronic structure correlations.

J. Keith, E. Batista, D. L. Clark, 2012, Journal of the American Chemical Society.

Scanning Tunneling Microscopy and Theoretical Study of Competitive Reactions in the Dissociative Chemisorption of CCl4 on Iron Oxide Surfaces

G. Flynn, R. Friesner, R. Osgood, 2004 .

Effect of spin-orbit coupling on the actinide dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): a screened hybrid density functional study.

G. Scuseria, B. Scott, S. Rudin, 2012, The Journal of chemical physics.

Plutonium coordination and redox chemistry with the CyMe4-BTPhen polydentate N-donor extractant ligand.

B. Scott, Ping Yang, J. Keith, 2018, Chemical communications.

Advancing the Am Extractant Design through the Interplay among Planarity, Preorganization, and Substitution Effects.

G. Schreckenbach, E. Batista, Jing Su, 2022, Inorganic chemistry.

Synthesis, solid-state, solution, and theoretical characterization of an "in-cage" scandium-NOTA complex.

Samuel M. Greer, Maksim Y. Livshits, B. Scott, 2022, Dalton transactions.

Exciton localization in a Pt-acetylide complex.

E. Batista, R. L. Martin, 2005, The journal of physical chemistry. A.

Synthesis and Characterization of the Actinium Aquo Ion

J. Engle, E. Batista, E. Birnbaum, 2017, ACS central science.

Spectroscopic and computational investigation of actinium coordination chemistry

Justin J. Wilson, J. Engle, E. Batista, 2016, Nature Communications.

Spectroscopic and Computational Characterization of Diethylenetriaminepentaacetic Acid/Transplutonium Chelates: Evidencing Heterogeneity in the Heavy Actinide(III) Series.

Ping Yang, E. Batista, Jing Su, 2018, Angewandte Chemie.

Tight-Binding Modeling of Uranium in an Aqueous Environment.

Rebecca K. Carlson, M. Cawkwell, Ping Yang, 2020, Journal of chemical theory and computation.

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.

Ping Yang, Richard L. Martin, David L. Clark, 2009, Journal of the American Chemical Society.

Synthesis and characterization of nitrogen-rich macrocyclic ligands and an investigation of their coordination chemistry with lanthanum(III).

Justin J. Wilson, E. Batista, E. Birnbaum, 2015, Inorganic chemistry.

Synthesis and characterization of a tetrathiafulvalene-salphen actinide complex.

B. Scott, Yong Tian, J. Sessler, 2013, Dalton transactions.

The duality of electron localization and covalency in lanthanide and actinide metallocenes

T. Tyliszczak, D. Shuh, J. Keith, 2020, Chemical science.

Quantitative Evidence for Lanthanide-Oxygen Orbital Mixing in CeO2, PrO2, and TbO2.

W. Lukens, D. Shuh, J. Keith, 2017, Journal of the American Chemical Society.

Covalency in Americium(III) Hexachloride.

B. Scott, W. Evans, Ping Yang, 2017, Journal of the American Chemical Society.

Covalency in lanthanides. An X-ray absorption spectroscopy and density functional theory study of LnCl6(x-) (x = 3, 2).

T. Tyliszczak, B. Scott, D. Shuh, 2015, Journal of the American Chemical Society.

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.

B. Scott, Molly M. MacInnes, J. Keith, 2014, Dalton transactions.

Evaluating the electronic structure of formal LnII ions in LnII(C5H4SiMe3)31- using XANES spectroscopy and DFT calculations.

M. Fieser, W. Evans, J. Engle, 2017, Chemical science.

"Sweeping" Ortho Substituents Drive Desolvation and Overwhelm Electronic Effects in Nd3+ Chelation: A Case of Three Aryldithiophosphinates.

E. Batista, P. Yang, J. Shafer, 2020, Inorganic chemistry.

Luminescence in Ce(IV) polyoxometalate [Ce(W5O18)2]8-: a combined experimental and theoretical study.

R. E. Del Sesto, B. Scott, E. Batista, 2010, Chemical communications.

Actinide redox-active ligand complexes: reversible intramolecular electron-transfer in U(dpp-BIAN)2/U(dpp-BIAN)2(THF).

B. Scott, Ruilian Wu, T. Cantat, 2010, Inorganic chemistry.

Investigation of the Electronic Structure of Mono(1,1′-Diamidoferrocene) Uranium(IV) Complexes

G. Schreckenbach, S. Odoh, E. Batista, 2013 .

Linked Picolinamide Nickel Complexes as Redox Carriers for Nonaqueous Flow Batteries.

B. Scott, Ping Yang, R. Mukundan, 2019, ChemSusChem.

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.

R. Mukundan, A. Karmakar, E. Batista, 2021, Physical chemistry chemical physics : PCCP.

Electronic structure and spectroscopy of [Ru(tpy)(2)](2+), [Ru(tpy)(bpy)(H(2)O)](2+), and [Ru(tpy)(bpy)(Cl)](+).

R. C. Rocha, D. Dattelbaum, E. Jakubikova, 2009, Inorganic chemistry.

Reversible Formation of a Cerium‐Bound Terminal Hydride: Ce(C5Me4SiMe3)2(H)(thf)

Andrew D. Sutton, B. Scott, E. Batista, 2016 .

Extending Stannyl Anion Chemistry to the Actinides: Synthesis and Characterization of a Uranium-Tin Bond.

Ping Yang, E. Batista, J. Boncella, 2016, Inorganic chemistry.

Origins of the Regioselectivity in the Lutetium Triflate Catalyzed Ketalization of Acetone with Glycerol: A DFT Study

Ruilian Wu, R. Michalczyk, Caroline B. Hoyt, 2015 .

The MoD-QM/MM methodology for structural refinement of photosystem II and other biological macromolecules

Eduardo M. Sproviero, Victor S. Batista, Enrique R. Batista, 2009, Photosynthesis Research.

Oxidative addition to U(V)-U(V) dimers: facile routes to uranium(VI) bis(imido) complexes.

B. Scott, Ping Yang, E. Batista, 2009, Inorganic chemistry.

A Pseudotetrahedral Uranium(V) Complex.

Ping Yang, J. Autschbach, E. Batista, 2018, Inorganic chemistry.

Uranium(VI) bis(imido) chalcogenate complexes: synthesis and density functional theory analysis.

B. Scott, Ping Yang, E. Batista, 2009, Inorganic chemistry.

Synthesis and reactivity of the imido analogues of the uranyl ion.

B. Scott, P. Hay, E. Batista, 2006, Journal of the American Chemical Society.

Isolation and characterization of a californium metallocene

Conrad A. P. Goodwin, B. Scott, J. Ziller, 2021, Nature.

Imido exchange in bis(imido) uranium(VI) complexes with aryl isocyanates.

B. Scott, Ping Yang, E. Batista, 2008, Journal of the American Chemical Society.

Exchange of an imido ligand in bis(imido) complexes of uranium.

B. Scott, E. Batista, J. Boncella, 2006, Journal of the American Chemical Society.

Functional group dependence of the acid catalyzed ring opening of biomass derived furan rings: an experimental and theoretical study

Ruilian Wu, R. M. West, E. Batista, 2013 .

Dimension and bridging ligand effects on Mo-mediated catalytic transformation of dinitrogen to ammonia: Chain-like extended models of Nishibayashi’s catalyst

Yong Tian, Y. Duan, E. Batista, 2016 .

Cation-cation interactions, magnetic communication, and reactivity of the pentavalent uranium ion [U(NtBu)2]+.

Robyn L. Gdula, B. Scott, Ping Yang, 2009, Angewandte Chemie.

Soft-donor dipicolinamide derivatives for selective actinide(iii)/lanthanide(iii) separation: the role of S- vs. O-donor sites.

Ping Yang, E. Batista, J. Gibson, 2019, Chemical communications.

Complexation and redox chemistry of neptunium, plutonium and americium with a hydroxylaminato ligand

Conrad A. P. Goodwin, B. Scott, E. Batista, 2021, Chemical science.

Influence of Substituents on the Electronic Structure of Mono- and Bis(phosphido) Thorium(IV) Complexes.

Ping Yang, C. Barnes, J. Autschbach, 2018, Inorganic chemistry.

δ and φ back-donation in AnIV metallacycles

Ping Yang, E. Batista, Julie Jung, 2020, Nature Communications.

Design, Isolation, and Spectroscopic Analysis of a Tetravalent Terbium Complex.

Ping Yang, J. Bacsa, E. Batista, 2019, Journal of the American Chemical Society.

N2-to-NH3 conversion by excess electrons trapped in point vacancies on 5f-element dioxide surfaces

E. Batista, Gaoxue Wang, P. Yang, 2023, Frontiers in Chemistry.

On the Origin of Covalent Bonding in Heavy Actinides.

Ping Yang, E. Batista, Jing Su, 2017, Journal of the American Chemical Society.

A series of dithiocarbamates for americium, curium, and californium.

B. Scott, Ping Yang, E. Batista, 2018, Dalton transactions.

Overcoming the quantum efficiency-lifetime tradeoff of photocathodes by coating with atomically thin two-dimensional nanomaterials

Ping Yang, N. Moody, E. Batista, 2018, npj 2D Materials and Applications.

Coordination Chemistry of a Strongly-Donating Hydroxylamine with Early Actinides: An Investigation of Redox Properties and Electronic Structure.

Ping Yang, P. Carroll, Michael R. Gau, 2018, Inorganic chemistry.

Structural and optical properties of phase-pure UO2, α-U3O8 and α-UO3 epitaxial thin films grown by pulsed laser deposition.

Q. Jia, Aiping Chen, Ping Yang, 2020, ACS applied materials & interfaces.

Revisiting complexation thermodynamics of transplutonium elements up to einsteinium.

G. Lumetta, Ping Yang, E. Batista, 2018, Chemical communications.

Two-Dimensional Nanomaterials as Anticorrosion Surface Coatings for Uranium Metal: Physical Insights from First-Principles Theory

K. Lau, Ping Yang, Qing Guo, 2021 .

Using molten salts to probe outer-coordination sphere effects on lanthanide(III)/(II) electron-transfer reactions.

Maksim Y. Livshits, Bo Li, Molly M. MacInnes, 2021, Dalton transactions.

Solubility model of metal complex in ionic liquids from first principle calculations

Ping Yang, R. Mukundan, A. Karmakar, 2019, RSC advances.

Molecular multipole moments of water molecules in ice Ih

H. Jónsson, S. Xantheas, E. Batista, 1998 .

State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives

Joseph M. Kasper, M. Frisch, E. Batista, 2023, JACS Au.

Works Title Bond Covalency and Oxidation State of Actinide Ions Complexed with Therapeutic Chelating Agent

Ping Yang, E. Batista, Jing Su, 2018 .

Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches.

Juan E Peralta, Enrique R Batista, Gustavo E Scuseria, 2004, The Journal of chemical physics.

Degradation of Alkali-Based Photocathodes from Exposure to Residual Gases: A First-Principles Study

R. Pandey, N. Moody, E. Batista, 2017 .

Density functional investigations of the properties and thermochemistry of UFn and UCln (n=1,...,6).

P. Hay, E. Batista, R. L. Martin, 2004, The Journal of chemical physics.

Rotational rehybridization and the high temperature phase of UC2.

G. Scuseria, S. Rudin, X. Wen, 2012, Inorganic chemistry.

What determines the sticking probability of water molecules on ice?

B. D. Kay, H. Jónsson, E. Batista, 2005, Physical review letters.

Excess Electrons on Reduced AnO2 (111) Surfaces (An = Th, U, Pu) and Their Impacts on Catalytic Water Splitting

Ping Yang, E. Batista, Gaoxue Wang, 2019, The Journal of Physical Chemistry C.

Ligand induced shape transformation of thorium dioxide nanocrystals.

Ping Yang, E. Batista, Gaoxue Wang, 2018, Physical chemistry chemical physics : PCCP.

Relativistic Effects in Modeling the Ligand K-Edge X-ray Absorption Near-Edge Structure of Uranium Complexes.

Joseph M. Kasper, E. Batista, Xiaosong Li, 2022, Journal of chemical theory and computation.

Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm Optimization.

M. Cawkwell, Ping Yang, E. Batista, 2020, Journal of chemical theory and computation.

Assessment of Tuned Range Separated Exchange Functionals for Spectroscopies and Properties of Uranium Complexes.

Ping Yang, J. Autschbach, E. Batista, 2017, Journal of chemical theory and computation.

How does Nishibayashi's molybdenum complex catalyze dinitrogen reduction to ammonia?

Yong Tian, E. Batista, Aaron W. Pierpont, 2014, Inorganic chemistry.

Evaluation of nitrogen-rich macrocyclic ligands for the chelation of therapeutic bismuth radioisotopes.

Justin J. Wilson, J. Engle, E. Batista, 2015, Nuclear medicine and biology.

Spectroscopy, Microscopy and Dichroism of Actinides and Rare Earths

T. Tyliszczak, D. Sokaras, D. Nordlund, 2014 .

Reactions of Deuterated Methanol (CD3OD) on Fe3O4(111)

G. Flynn, M. Flytzani-Stephanopoulos, R. Osgood, 2015 .

Scanning tunneling microscopy and theoretical study of water adsorption on Fe3O4: implications for catalysis.

G. Flynn, M. Flytzani-Stephanopoulos, D. Eom, 2012, Journal of the American Chemical Society.

Graphene as reusable substrate for bialkali photocathodes

Lei Guo, Ping Yang, F. Matsui, 2020 .

Mechanistic Study of the Production of NOx Gases from the Reaction of Copper with Nitric Acid.

Rebecca K. Carlson, S. Clegg, Ping Yang, 2020, Inorganic chemistry.

Screened hybrid and DFT + U studies of the structural, electronic, and optical properties of U3O8

G. Scuseria, S. Rudin, A. Burrell, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides

G. Scuseria, S. Rudin, X. Wen, 2013 .

Effect of Packing on Formation of Deep Carrier Traps in Amorphous Conjugated Polymers.

Naveen K. Dandu, A. Saxena, Darryl L. Smith, 2013, The journal of physical chemistry letters.

A Comparative Review of Metal-Based Charge Carriers in Nonaqueous Flow Batteries.

Andrew Beamer, Travis C Palmer, Tristan Pitt, 2020, ChemSusChem.

Iron-iminopyridine complexes as charge carriers for non-aqueous redox flow battery applications

Ping Yang, R. Mukundan, Shikha Sharma, 2021, Energy Storage Materials.

A transferable H2O interaction potential based on a single center multipole expansion: SCME.

H. Jónsson, F. Vila, E. Batista, 2013, Physical chemistry chemical physics : PCCP.

SCC-DFTB Parameters for Fe-C Interactions.

M. Cawkwell, Ping Yang, E. Jakubikova, 2020, The journal of physical chemistry. A.

Interfacial electron transfer in TiO(2) surfaces sensitized with Ru(II)-polypyridine complexes.

Robert C. Snoeberger, V. Batista, E. Jakubikova, 2009, The journal of physical chemistry. A.

Multipole moments of water molecules in clusters and ice Ih from first principles calculations

Hannes Jónsson, Sotiris S. Xantheas, Enrique R. Batista, 1999 .

Pairwise Difference Regression: A Machine Learning Meta-algorithm for Improved Prediction and Uncertainty Quantification in Chemical Search

Danny Perez, Michael Tynes, Enrique R. Batista, 2021, J. Chem. Inf. Model..

Electric fields in ice and near water clusters

H. Jónsson, S. Xantheas, E. Batista, 2000 .

Density functional theory investigation of the LiIn1–xGaxSe2 solid solution

A. Burger, K. Stassun, E. Batista, 2016 .

Computational screening of two-dimensional coatings for semiconducting photocathodes

E. Batista, Ping Yang, Gaoxue Wang, 2020, Physical Review Materials.

Kinetics of alkali-based photocathode degradation

M. Hoffbauer, N. Moody, E. Batista, 2016 .

Influencing Bonding Interactions of the Neptunyl (V, VI) Cations with Electron-Donating and -Withdrawing Groups.

Joseph M. Kasper, S. Mason, E. Batista, 2023, Inorganic chemistry.

Uranium-Mediated Peroxide Activation and a Precursor toward an Elusive Uranium cis-Dioxo Fleeting Intermediate.

Joseph M. Kasper, E. Batista, F. Heinemann, 2023, Journal of the American Chemical Society.

Near-Threshold Photoemission from Graphene-Coated Cu (110)

H. Ago, N. Moody, E. Batista, 2023, Physical Review Applied.

Bond Covalency and Oxidation State of Actinide Ions Complexed with Therapeutic Chelating Agent 3,4,3-LI(1,2-HOPO).

Ping Yang, E. Batista, Jing Su, 2018, Inorganic chemistry.

Architector for high-throughput cross-periodic table 3D complex building

Michael G. Taylor, D. Perez, E. Batista, 2023, Nature communications.

Complexation of Lanthanides and Heavy Actinides with Aqueous Sulfur-Donating Ligands.

Ping Yang, C. R. Heathman, T. Grimes, 2021, Inorganic chemistry.

Hyperspectral X-Ray Imaging: Progress Towards Chemical Analysis in the SEM

Daniel R. Schmidt, G. Hilton, C. Reintsema, 2021, IEEE Transactions on Applied Superconductivity.

All-Electron Hybrid Density Functional Calculations on UFn and UCln (n = 1-6).

Juan E Peralta, Enrique R Batista, Gustavo E Scuseria, 2005, Journal of chemical theory and computation.

On the excited states involved in the luminescent probe [Ru(bpy)2dppz]2+.

E. Batista, R. L. Martin, 2005, Journal of Physical Chemistry A.

Spectroscopic and electrochemical characterization of a Pr4+ imidophosphorane complex and the redox chemistry of Nd3+ and Dy3+ complexes.

Rebecca K. Carlson, Samuel M. Greer, J. Bacsa, 2022, Dalton Transactions.

Structure and Dynamics of NaCl/KCl/CaCl2-EuCln (n = 2, 3) Molten Salts.

Bo Li, E. Batista, Zachary R. Jones, 2023, Inorganic chemistry.

[Am(C 5 Me 4 H) 3 ]: An Organometallic Americium Complex

Conrad A. P. Goodwin, B. Scott, W. Evans, 2019, Angewandte Chemie.

Elastic sheet method for identifying atoms in molecules

H. Jónsson, B. Uberuaga, E. Batista, 1999 .

Diffusion and Island formation on the ice Ih basal plane surface

H. Jónsson, E. Batista, 2001 .

An Allyl Uranium(IV) Sandwich Complex: Are ϕ Bonding Interactions Possible?

E. Batista, J. Boncella, I. Popov, 2022, Chemistry.

The MoD-QM/MM methodology for structural refinement of photosystem II and other biological macromolecules

E. Batista, Michael B. Newcomer, José A. Gascón, 2009, Photosynthesis Research.

Interfacial electron transfer in TiO(2) surfaces sensitized with Ru(II)-polypyridine complexes.

Robert C. Snoeberger, E. Jakubikova, E. Batista, 2009, The journal of physical chemistry. A.

Assessment of Tuned Range Separated Exchange Functionals for Spectroscopies and Properties of Uranium Complexes.

Ping Yang, J. Autschbach, E. Batista, 2017, Journal of chemical theory and computation.

Impact of Surface Oxidation on the Morphology of Uranium Dioxide Nanoparticles.

E. Batista, Gaoxue Wang, P. Yang, 2023, Inorganic chemistry.

Structural and spectroscopic comparison of soft-Se vs hard-O donor bonding in trivalent americium/neodymium molecules.

Conrad A. P. Goodwin, B. Scott, Ping Yang, 2021, Angewandte Chemie.

A transferable H2O interaction potential based on a single center multipole expansion: SCME.

H. Jónsson, F. Vila, E. Batista, 2013, Physical chemistry chemical physics : PCCP.

Development of a new water-water interaction potential and application to molecular processes in ice

E. Batista, 1999 .

On the Origin of Covalent Bonding in Heavy Actinides.

Ping Yang, E. Batista, Jing Su, 2017, Journal of the American Chemical Society.

Unveiling Hidden Shake-Up Features in the Uranyl M4-Edge Spectrum

Joseph M. Kasper, Jordan N. Ehrman, E. Batista, 2024, JACS Au.

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.

Ping Yang, E. Batista, C. Burns, 2009, Journal of the American Chemical Society.

Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects

G. Scuseria, C. Umrigar, R. Hennig, 2006 .

Unusual Actinyl Complexes with a Redox-Active N,S-Donor Ligand.

J. Martens, G. Berden, J. Oomens, 2023, Inorganic chemistry.