J. Bates

发表

Electron correlation methods based on the random phase approximation

H. Eshuis, J. Bates, F. Furche, 2012, Theoretical Chemistry Accounts.

Analytical First-Order Molecular Properties and Forces within the Adiabatic Connection Random Phase Approximation.

Asbjörn M Burow, Filipp Furche, Asbjörn M. Burow, 2014, Journal of chemical theory and computation.

On consistent time-integration methods for radiation hydrodynamics in the equilibrium diffusion limit: low-energy-density regime

William J. Rider, Robert B. Lowrie, Dana A. Knoll, 2001 .

Effective mass path integral simulations of quasiparticles in condensed phases.

J. Bates, Richard C. Remsing, 2020, The Journal of chemical physics.

From semilocal density functionals to random phase approximation renormalized perturbation theory: A methodological assessment of structural phase transitions

A. Ruzsinszky, J. Bates, N. Sengupta, 2018, Physical Review B.

Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality

J. Perdew, Jianwei Sun, J. Bates, 2017, Proceedings of the National Academy of Sciences.

Erratum: "Harnessing the meta-generalized gradient approximation for time-dependent density functional theory" [J. Chem. Phys. 137, 164105 (2012)].

J. Bates, F. Furche, Maximillian C. Heiche, 2022, The Journal of chemical physics.

Isolation of (CO)1- and (CO2)1- radical complexes of rare earths via Ln(NR2)3/K reduction and [K2(18-crown-6)2]2+ oligomerization.

J. Ziller, W. Evans, J. Bates, 2012, Journal of the American Chemical Society.

Expanding rare-earth oxidation state chemistry to molecular complexes of holmium(II) and erbium(II).

J. Ziller, M. Fieser, W. Evans, 2012, Journal of the American Chemical Society.

Identification of the +2 oxidation state for uranium in a crystalline molecular complex, [K(2.2.2-cryptand)][(C5H4SiMe3)3U].

J. Ziller, M. Fieser, W. Evans, 2013, Journal of the American Chemical Society.

Fully relativistic complete active space self-consistent field for large molecules: quasi-second-order minimax optimization.

J. Bates, T. Shiozaki, 2015, The Journal of chemical physics.

Completing the series of +2 ions for the lanthanide elements: synthesis of molecular complexes of Pr2+, Gd2+, Tb2+, and Lu2+.

J. Ziller, W. Evans, J. Bates, 2013, Journal of the American Chemical Society.

Dinitrogen Reduction, Sulfur Reduction, and Isoprene Polymerization via Photochemical Activation of Trivalent Bis(cyclopentadienyl) Rare-Earth-Metal Allyl Complexes

J. Ziller, M. Fieser, W. Evans, 2015 .

Differentiating Chemically Similar Lewis Acid Sites in Heterobimetallic Complexes: The Rare-Earth Bridged Hydride (C5Me5)2Ln(μ-H)2Ln′(C5Me5)2 and Tuckover Hydride (C5Me5)2Ln(μ-H)(μ-η1:η5-CH2C5Me4)Ln′(C5Me5) Systems

J. Ziller, M. Fieser, W. Evans, 2014 .

Density functional theory and X-ray analysis of the structural variability in η5,η5,η1-tris(ring) rare earth/actinide tetramethylpyrrolyl complexes, (C5Me5)2M(NC4Me4).

J. Ziller, W. Evans, J. Bates, 2013, Inorganic chemistry.

Dinitrogen reduction via photochemical activation of heteroleptic tris(cyclopentadienyl) rare-earth complexes.

J. Ziller, M. Fieser, W. Evans, 2013, Journal of the American Chemical Society.

Harnessing the meta-generalized gradient approximation for time-dependent density functional theory.

J. Bates, F. Furche, 2012, The Journal of chemical physics.

Synthesis of the (N2)3- radical from Y2+ and its protonolysis reactivity to form (N2H2)2- via the Y[N(SiMe3)2]3/KC8 reduction system.

D. S. Lee, J. Ziller, W. Evans, 2011, Journal of the American Chemical Society.

Synthesis, structure, and physical properties for a series of trigonal bipyramidal M(II)-Cl complexes with intramolecular hydrogen bonds.

J. Ziller, A. Borovik, J. Bates, 2012, Dalton transactions.

Structural, spectroscopic, and theoretical comparison of traditional vs recently discovered Ln(2+) ions in the [K(2.2.2-cryptand)][(C5H4SiMe3)3Ln] complexes: the variable nature of Dy(2+) and Nd(2+).

J. Ziller, M. Fieser, W. Evans, 2015, Journal of the American Chemical Society.

Isolation of a radical dianion of nitrogen oxide (NO)(2-).

J. Zink, J. Ziller, W. Evans, 2010, Nature chemistry.

Varying the Lewis base coordination of the Y2N2 core in the reduced dinitrogen complexes {[(Me3Si)2N]2(L)Y}2(μ-η2:η2-N2) (L = benzonitrile, pyridines, triphenylphosphine oxide, and trimethylamine N-oxide).

J. Ziller, W. Evans, J. Bates, 2012, Inorganic chemistry.

(N2)3- radical chemistry via trivalent lanthanide salt/alkali metal reduction of dinitrogen: new syntheses and examples of (N2)2- and (N2)3- complexes and density functional theory comparisons of closed shell Sc3+, Y3+, and Lu3+ versus 4f(9) Dy3+.

D. S. Lee, J. Ziller, W. Evans, 2011, Inorganic chemistry.

Communication: Random phase approximation renormalized many-body perturbation theory.

Filipp Furche, J. Bates, F. Furche, 2013, The Journal of chemical physics.

Treating different bonding situations: Revisiting Au-Cu alloys using the random phase approximation

A. Ruzsinszky, S. Adhikari, J. Bates, 2019, Physical Review B.

Beyond the RPA and GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies

A. Ruzsinszky, K. Thygesen, C. Patrick, 2019, npj Computational Materials.

Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels

A. Ruzsinszky, K. Thygesen, C. Patrick, 2019, 1906.07825.

Tension between predicting accurate ground state correlation energies and excitation energies from adiabatic approximations in TDDFT.

J. Bates, Lucas M. Everhart, Julio A. Derteano, 2022, The Journal of chemical physics.

Rocksalt or cesium chloride? Investigating the relative stability of the cesium halide structures with Random Phase Approximation based methods

A. Ruzsinszky, J. Bates, N. Nepal, 2018 .

Convergence behavior of the random phase approximation renormalized correlation energy

A. Ruzsinszky, J. Bates, J. Sensenig, 2017 .

Reference Determinant Dependence of the Random Phase Approximation in 3d Transition Metal Chemistry.

A. Ruzsinszky, G. Csonka, Jianwei Sun, 2017, Journal of chemical theory and computation.

Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction

J. Perdew, A. Ruzsinszky, J. Brandenburg, 2016, 1605.06971.

Utilizing Experiment and Theory to Evaluate Rhodamine B ethylenediamine as a Fluorescent Sensor for G-type Nerve Agents

J. Bates, A. Rheingold, E. Sinn, 2022, Journal of Fluorescence.