Source: http://hennig.mse.ufl.edu/publications/
Timestamp: 2019-04-25 18:49:52+00:00

Document:
J. Phys, Chem. C, in print (2019).
Chem. Mater., in print (2019).
Candidate Replacements for Lead in CH3NH3PbI3 from First Principles Calculations.
Insights into the Charge Transfer Stabilization of Heterostructure Components with Unstable Bulk Analogs.
High-Throughput Density Functional Calculations to Optimize Properties and Interfacial Chemistry of Piezoelectric Materials.
Dynamic instabilities in strongly correlated VSe2 monolayers and bilayers.
Computational Methods for 2D Materials: Discovery, Property Characterization, and Application Design.
Doping-controlled phase transitions in single-layer MoS2.
Exploring Periodic Bicontinuous Cubic Network Structures with Complete Phononic Bandgaps.
Computational Study of Low Interlayer Friction in Tin+1Cn (n=1, 2 and 3) MXene.
Interface-Driven Structural Distortions and Composition Segregation in 2D Heterostructures.
Two-Dimensional Half-Metals With Large Spin Gaps.
Genetic Algorithm Prediction of Two-Dimensional Group-IV Dioxides for Dielectrics.
Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials.
Evaluation and Comparison of Classical Interatomic Potentials Through a User-Friendly Interactive Web-Interface.
Pressure-Induced Superconductivity in the Giant Rashba System BiTeI.
Computational Discovery and Characterization of Polymorphic Two-Dimensional IV-V Materials.
Structural Changes in 2D BiSe Bilayers as n Increases in (BiSe)1+δ(NbSe2)n (n = 1–4) Heterostructures.
Computational Discovery of Stable M2AX Phases.
Role of Composition and Structure on the Properties of Metal/Multifunctional Ceramic Interfaces.
MPInterfaces: A Materials Project based Python Tool for High-Throughput Computational Screening of Interfacial systems.
Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations.
Strong Anisotropy and Magnetostriction in 2D Stoner Ferromagnet Fe3GeTe2.
Grand Canonical Evolutionary Algorithm for the Prediction of Two-Dimensional Materials.
Predicted Surface Composition and Thermodynamic Stability of MXenes in Solution.
Stability and magnetism of strongly correlated single-layer VS2.
Increased activity in hydrogen evolution electrocatalysis for partial anionic substitution in cobalt oxysulfide nanoparticles.
Computational characterization of lightweight multilayer MXene Li-ion battery anodes.
Dynamical properties of AlN nanostructures and heterogeneous interfaces predicted using COMB potentials.
Enhanced Li-S Batteries Using Amine-Functionalized Carbon Nanotubes in the Cathode.
High-throughput screening of substrates for synthesis and functionalization of 2D materials.
Hybrid Cathode Architectures for Lithium Batteries based on TiS2 and Sulfur.
Ab-initio Prediction of Piezoelectricity in Two-Dimensional Materials.
Rashba effect in single-layer antimony telluroiodide SbTeI.
Computational Discovery of Lanthanide Doped and Co-doped Y3Al5O12 for Optoelectronic Applications.
Al2O3 as a suitable substrate and a dielectric layer for n-layer MoS2.
Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method.
Computational Screening of 2D Materials for Photocatalysis.
Strong Spin-Lattice Coupling in CrSiTe3.
L. Casto, A. Clune, M. Yokosuk, J. Musfeldt, T. Williams, H. L. Zhuang, M. W. Lin, K. Xiao, R. G. Hennig, B. Sales, J. Yan, and D. Mandrus.
APL Materials 3, 041515 (2015). [doi:10.1063/1.4914134].
Comparison of polynomial approximations to speed up planewave-based quantum Monte Carlo calculations.
Ab-initio studies of Cs on GaAs (100) and (110) surfaces.
S. Karkare, L. Boulet, A. Singh, R. G. Hennig, and I. Bazarov.
ReaxFF Molecular Dynamics Simulations on Lithiated Sulfur Cathode Materials.
A. Ostadhossein, O. Borodin, A. T. Yeates, W. W. Tipton, R. G. Hennig, M. D. Mahbubul Islam, and A. van Duin.
Solid-Solid Phase Transformations Induced through Cation Exchange and Strain, in 2D Heterostructured Copper Sulfide Nanocrystals.
D.H. Ha, A. H. Caldwell, M. J. Ward, S. Honrao, K. Mathew, R. Hovden, M. K. A. Koker, D. A. Muller, R. G. Hennig, and R. D. Robinson.
The Nanocrystal Superlattice Pressure Cell: A Novel Approach To Study Molecular Bundles under Uniaxial Compression.
K. Bian, A. Singh, R. G. Hennig, Z. Wang, and T. Hanrath.
Importance of high angular momentum channels in pseudopotentials for quantum Monte Carlo.
W. W. Tipton, N. D. Drummond, and R. G. Hennig.
Computational Synthesis of Single-Layer GaN on Refractory Materials.
A. K. Singh and R. G. Hennig.
Computational prediction of two-dimensional group-IV mono-chalcogenides.
Tethered Molecular Sorbents: Enabling Metal-Sulfur Battery Cathodes.
L. Ma, H. L. Zhuang, Y. Lu, S. Moganty, R. G. Hennig, L. Archer.
Ab-Initio Synthesis of Single-Layer III-V Materials.
A. K. Singh, H. L. Zhuang, and R. G. Hennig.
Ab-initio prediction of the Li5Ge2 Zintl compound.
W. W. Tipton, C. A. Mathulis, and R. G. Hennig.
Nanoparticle Metamorphosis: An In-Situ High-Temperature Transmission Electron Microscopy Study of the Structural Evolution of Heterogeneous Au:Fe2O3 Nanoparticles.
W. J. Baumgardner, Y. Yu ,R. Hovden, S. Honrao, R. G Hennig, H. D. Abruña, D. Muller, and T. Hanrath.
Theoretical Studies of Carbonyl Based Organic Molecules for Energy Storage Applications: The Heteroatom and Substituent Effect.
K. Hernandez-Burgos, S. Burkhardt, G. Rodríguez-Calero, R. G. Hennig, H. D. Abruña.
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways.
K. Mathew, R. Sundararaman, K. Letchworth-Weaver, T. A. Arias, and R. G. Hennig.
Structure and Stability Prediction of Compounds with Evolutionary Algorithms.
B. C. Revard, W. W. Tipton, and R. G. Hennig.
Computational Discovery, Characterization, and Design of Single-Layer Materials.
H. L. Zhuang and R. G. Hennig.
Computational Prediction and Characterization of Single-Layer CrS2 .
Computational Discovery of Single-Layer CdO for Electronic and Optical Applications.
A grand canonical genetic algorithm for the prediction of multi-component phase diagrams and testing of empirical potentials.
W. W. Tipton and R. G. Hennig.
Computational search for single-layer transition-metal dichalcogenide photocatalysts.
Theoretical perspective of photocatalytic properties of single-layer SnS2 .
Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting.
Accuracy of Exchange-Correlation Functionals and Effect of Solvation on the Surface Energy of Copper.
M. Fishman, H. L. Zhuang, K. Mathew, W. Dirschka, and R. G. Hennig.
(NH4 )2 S, a Highly Reactive Molecular Precursor for Low Temperature Anion Exchange Reactions in Nanoparticles.
Structures, Phase Stabilities, and Electrical Potentials of Li-Si Battery Anode Materials.
W. W. Tipton, C. R. Bealing, K. Mathew, R. G. Hennig.
The Oxidation of Cobalt Nanoparticles into Kirkendall-Hollowed CoO and Co3 O4 : The Diffusion Mechanisms and Atomic Structural Transformations.
D.-H. Ha, L. M. Moreau, S. Honrao, R. G. Hennig, and R. D. Robinson.
Computational Discovery of Single-Layer III-V Materials.
H. L. Zhuang, A. K. Singh, and R. G. Hennig.
Scaling Relation for Thermal Ripples in Single and Multilayer Graphene.
Van der Waals Epitaxial Growth of Graphene on Sapphire by CVD without a Metal Catalyst.
J. Hwang, D. Campbell, S. Shivaraman, H. Alsalman, J. Y. Kwak, M. Kim, A. R. Woll, A. Singh, R. G. Hennig, S. Gorantla, M. H. Rümmeli, and M. G. Spencer.
Li-Carboxylate Anode Structure-Property Relationships from Molecular Modeling.
S. E. Burkhardt, J. Bois, J.-M.Tarascon, R. G. Hennig, and H. D. Abruna.
Electronic Structures of Single-Layer Boron Pnictides.
High throughput thin film Pt-M alloys for fuel electrooxidation – Low concentrations of M (M = Sn, Ta, W, Mo, Ru, Fe, In, Pd, Hf, Zn, Zr, Nb, Sc, Ni, Ti, V, Cr, Rh).
M. Tague, J. Gregoire, A. Legard, E. Smith, D. Dale, R. G. Hennig, F. DiSalvo, R. Bruce Van Dover, and H. Abruna.
Following Chemical Charge Trapping in Pentacene Thin Films by Selective Impurity Doping and Wavelength-Resolved Electric Force Microscopy.
L. M. Smieska, V. A. Pozdin, J. L. Luria, R. G. Hennig, M. A. Hines, C. A. Lewis, J. A. Marohn.
Unintended Phosphorus Doping of Nickel Nanoparticles during Synthesis with TOP: A Discovery through Structural Analysis.
L. M. Moreau, D.-H. Ha, C. R. Bealing, H. Zhang, R. G. Hennig, and R. D. Robinson.
Ab initio prediction of environmental embrittlement at a crack tip in aluminum.
R. J. Zamora, A. K. Nair, R. G. Hennig, and D. H. Warner.
Ab initio based empirical potential used to study the mechanical properties of molybdenum.
H. Park, M. R. Fellinger, T. J. Lenosky, W. W. Tipton, D. R. Trinkle, S. P. Rudin, C. Woodward, J. W. Wilkins, and R. G. Hennig.
A framework for solvation in quantum Monte Carlo.
K. A. Schwarz, R. Sundararaman, K. Letchworth-Weaver, T. A. Arias, and R. G. Hennig.
Predicting Nanocrystal Shape Through Consideration of Surface-Ligand Interactions.
C. R. Bealing, W. J. Baumgardner, J. J. Choi, T. Hanrath, and R. G Hennig.
Predicting Chiral Nanostructures, Lattices and Superlattices in Complex Multicomponent Nanoparticle Self-Assembly.
K. Hur, R. G. Hennig, F. A. Escobedo, and U. Wiesner.
Angle-Resolved Raman Imaging of Interlayer Rotations and Interactions in Twisted Bilayer Graphene.
R. W. Havener, H. Zhuang, L. Brown, R. G Hennig, and J. Park.
Synchrotron x-ray spectroscopy studies of valence and magnetic state in europium metal to extreme pressures.
W. Bi, N. M. Souza-Neto, D. Haskel, G. Fabbris, E. E. Alp, J. Zhao, R. G. Hennig, M. M. Abd-Elmeguid, Y. Meng, R. W. McCallum, K. Dennis, and J. S. Schilling.
Tailored Redox Functionality of Small Molecules for Pseudocapacitive Electrodes.
S. E. Burkhardt, M. A. Lowe, S. Conte, W. Zhou, H. Qian, G. G. Rodriguez-Calero, J. Gao, R. G. Hennig, H. D. Abruña.
Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids.
W. D. Parker, J. W. Wilkins, and R. G. Hennig.
Three-Dimensionally Isotropic Negative Refractive Index Materials from Block Copolymer Self-Assembled Chiral Gyroid Networks.
K. Hur, Y. Francescato, V. Giannini, S. A. Maier, R. G. Hennig, U. Wiesner.
Coupled Quantum-Continuum Analysis of Crack Tip Processes in Aluminum.
A. K. Nair, D. H. Warner, and R. G. Hennig.
Energy landscape of silicon tetra-interstitials using an optimized classical potential.
Y. A. Du, T. J. Lenosky, R. G. Hennig, S. Goedecker, and J. W. Wilkins.
Towards Organic Energy Storage: Characterization of 2,5-bis(methylthio)thieno[3,2-b]thiophene.
S. E. Burkhardt, S. Conte, G. G. Rodriguez-Calero, M. A. Lowe, H. Qian, W. Zhou, J. Gao, R. G. Hennig, Héctor D. Abruña.
Computationally-Driven Experimental Discovery of the CeIr4 In Compound.
D. J. Fredeman, P. H. Tobash, M. A. Torrez, J. D. Thompson, E. D. Bauer, F. Ronning, W. Tipton, S. P. Rudin, and R. G. Hennig.
Softened Elastic Response and Unzipping in Chemical Vapor Deposition Graphene Membranes.
C. S. Ruiz-Vargas, H. L. Zhuang, P. Y. Huang, A. M. van der Zande, S. Garg, P. L. McEuen, D. A. Muller, R. G. Hennig, and J. Park.
The structural evolution and diffusion during the chemical transformation from cobalt to cobalt phosphide nanoparticles.
D.-H. Ha, L. M. Moreau, C. R. Bealing, H. Zhang, R. G. Hennig, and R. D. Robinson.
Highlighted as Hot Article and selected for Inside Cover .
Controlling nanocrystal superlattice symmetry and shape-anisotropic interactions through variable ligand surface coverage.
J. J. Choi, C. R. Bealing, K. Bian, K. J. Hughes, W. Zhang, D.-M. Smilgies, R. G. Hennig, James R. Engstrom, and Tobias Hanrath.
Pressure-induced structure transitions in Eu metal to 92 GPa.
W. Bi, Y. Meng, R. S. Kumar, A. L. Cornelius, W. W. Tipton, R. G. Hennig, Y. Zhang, C. Chen, and J. S. Schilling.
Spectroscopic Characterization of Charged Defects in Polycrystalline Pentacene by Time- and Wavelength-Resolved Electric Force Microscopy.
J. L. Luria, K. A. Schwarz, M. J. Jaquith, R. G. Hennig, and J. A. Marohn.
Silver delafossite nitride, AgTaN2 ?
A. Miuraa, M. Lowe, B. M. Leonard, C. V. Subban, Y. Masubuchi, S. Kikkawa, R. Dronskowski, R. G. Hennig, H. D. Abruna and F. J. DiSalvo.
Mesoscopic structure prediction of nanoparticle assembly and coassembly: Theoretical foundation.
First Blind Test of Inorganic Crystal Structure Prediction Methods.
A. R. Oganov, J. C. Schon, M. Jansen, S. M. Woodley, W. W. Tipton, R. G. Hennig.
Phase Behavior of Pseudobinary Precious Metal−Carbide Systems.
J. M. Gregoire, M. E. Tague, E. H. Smith, D. Dale, F. J. DiSalvo, H. D. Abruna, R. G. Hennig, and R. Bruce van Dover.
Theoretical and electrochemical analysis of poly(3,4-alkylenedioxythiophenes): Electron-donating effects and onset of p-doped conductivity.
S. E. Burkhardt, G. G. Rodriguez-Calero, M. A. Lowe, Y. Kiya, R. G. Hennig, and H. D. Abruna.
Coupling quantum and continuum scales to predict crack tip dislocation nucleation.
A. K. Nair, D. H. Warner, R. G. Hennig, and W. A. Curtin.
Phase transformation in Si from semiconducting diamond to metallic beta-Sn phase in QMC and DFT under hydrostatic and anisotropic stress.
R. G. Hennig, A. Wadehra, K. P. Driver, W. D. Parker, C. J. Umrigar, and J. W. Wilkins.
Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods.
S. Alireza Ghasemi, M. Amsler, R. G. Hennig, S. Roy, S. Goedecker, T. J. Lenosky, C. J. Umrigar, L. Genovese, T. Morishita, and K. Nishio.
Applying for computational time on NSF’s TeraGrid—the world’s largest cyberinfrastructure supporting open research.
K. Thornton, D. R. Trinkle, and R. G. Hennig.
Classical potential describes martensitic phase transformations between the alpha, beta, and omega titanium phases.
R. G. Hennig, T. J. Lenosky, D. R. Trinkle, S. P. Rudin, and J. W. Wilkins.
Emergent reduction of electronic state dimensionality in dense ordered Li-Be alloys.
J. Feng, R. G. Hennig, N. W. Ashcroft and Roald Hoffmann.
Quantum Monte Carlo algorithms for electronic structure at the petascale; the endstation project.
K. P. Esler, J. Kim, D. M. Ceperley, W. Purwanto, E. J. Walter, H. Krakauer, SW Zhang, P. R. C. Kent, R. G. Hennig, C. Umrigar, M. Bajdich, J. Kolorenc, L. Mitas, A. Srinivasan.
From compact point defects to extended structures in silicon.
Y. A. Du, R. G. Hennig, T. J. Lenosky and J. W. Wilkins.
Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions.
C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella and R. G. Hennig.
Questioning the existence of a unique ground-state structure for Si clusters.
W. Hellmann, R. G. Hennig, S. Goedecker, C. J. Umrigar, B. Delley and T. Lenosky.
Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects.
E. R. Batista, J. Heyd, R. G. Hennig, B. P. Uberuaga, R. L. Martin, G. E. Scuseria, C. J. Umrigar, and J. W. Wilkins.
Diffusion mechanisms for silicon di-interstitials.
Y. A. Du, R. G. Hennig, and J. W. Wilkins.
Location and energy of interstitial hydrogen in the 1/1 approximant W-TiZrNi of the icosahedral TiZrNi quasicrystal: Rietveld refinement of x-ray and neutron diffraction data and density-functional calculations.
R. G. Hennig, E. H. Majzoub and K. F. Kelton.
An empirical tight-binding model for titanium phase transformations.
D. R. Trinkle, M. D. Jones, R. G. Hennig, S. P. Rudin, R. C. Albers and J. W. Wilkins.
Hydrogen storage in Ti-Zr and Ti-Hf-based quasicrystals.
K. F. Kelton, J. J. Hartzell, R. G. Hennig, V. T. Huett and A. Takasaki.
Impurities block the alpha to omega martensitic transformation in titanium.
R. G. Hennig, D. R. Trinkle, J. Bouchet, S. G. Srinivasan, R. C. Albers, and J. W. Wilkins.
Systematic pathway generation and sorting in martensitic transformations: Titanium alpha to omega.
D. R. Trinkle, D. M. Hatch, H. T. Stokes, R. G. Hennig and R. C. Albers.
Fast diffusion mechanism of silicon tri-interstitial defects.
Y. A. Du, S. A. Barr, K. R. A. Hazzard, T. J. Lenosky, R. G. Hennig, and J. W. Wilkins.
Ab initio Ti-Zr-Ni phase diagram predicts stability of icosahedral TiZrNi quasicrystal.
R. G. Hennig, A. E. Carlsson, K. F. Kelton, and C. L. Henley.
Hydrogen absorption in Ti-Zr-Ni quasicrystals and 1/1 approximants.
J. Y. Kim, R. Hennig, V. T. Huett, P. C. Gibbons, K. F. Kelton.
Complexity of small silicon self-interstitial defects.
D. A. Richie, J. Kim, S. A. Barr, K. R. A. Hazzard, R. G. Hennig, and J. W. Wilkins.
Ti-Zr-Ni and Ti-Hf-Ni quasicrystals and approximants as hydrogen storage alloys.
P. C. Gibbons, R. G. Hennig, V. T. Huett, K. F. Kelton.
A new mechanism for the alpha to omega martensitic transformation in pure titanium.
D. R. Trinkle, R. G. Hennig, S. G. Srinivasan, D. M. Hatch, M. D. Jones, H. T. Stokes, R. C. Albers, and J. W. Wilkins.
Structure of the icosahedral Ti-Zr-Ni quasicrystal.
Rietveld refinement and ab initio calculations of a C14-like Laves phase in Ti-Zr-Ni.
E.H . Majzoub, R. G. Hennig, and K. F. Kelton.
Electronic structure of dangling bonds in amorphous silicon studied via a density-matrix functional method.
R.G. Hennig, P.A. Fedders, and A.E. Carlsson.
Large-scale molecular dynamics simulations of interstitial defect diffusion in silicon.
D. A. Richie, J. Kim, R. G. Hennig, K. Hazzard, S. Barr, and J. W. Wilkins.
Theoretical and experimental investigation of the electronic structure of Ti-Zr-Ni and Ti-Zr-Ni:H alloys.
E. Belin-Ferre, R. G. Hennig, Z. Dankhazi, A. Sadoc, J. Y. Kim, K. F. Kelton.
Ab-initio study of the ground-state phase diagram of the icosahedral Ti-Zr-Ni quasicrystal.
R. G. Hennig, K. F. Kelton, and C. L. Henley.
Density-matrix functional method for electronic properties of impurities.
R. G. Hennig and A. E. Carlsson.
Fundamental cluster and hydrogen sites in Ti-Zr-Ni quasicrystals.
E. H. Majzoub, R. G. Hennig, K. F. Kelton, P. C. Gibbons, and S. T. Misture.
Structural modelling of the Ti-Zr-Ni quasicrystal.
R. G. Hennig, E. H. Majzoub, A. E. Carlsson, K. F. Kelton, C. L. Henley, W. B. Yelon, S. T. Misture.
Cluster structure and hydrogen in Ti-Zr-Ni quasicrystals and approximants.
E. H. Majzoub, J. Y. Kim, R. G. Hennig, K. F. Kelton, P. C. Gibbons, W. B. Yelon.
First-principles study on the stabilization of approximants to icosahedral titanium-3d-transition-metal quasicrystals by silicon and oxygen.
R. G. Hennig and H. Teichler.

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