Search Results - "van der Ven, Anton"

Molecular Engineering of E. coli Bacterioferritin: A Versatile Nanodimensional Protein Cage by van der Ven, Anton M, Gyamfi, Hawa, Suttisansanee, Uthaiwan, Ahmad, Muhammad S, Su, Zhengding, Taylor, Robert M, Poole, Amanda, Chiorean, Sorina, Daub, Elisabeth, Urquhart, Taylor, Honek, John F

“…Currently, intense interest is focused on the discovery and application of new multisubunit cage proteins and spherical virus capsids to the fields of…”
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Distinction between Intrinsic and X‑ray-Induced Oxidized Oxygen States in Li-Rich 3d Layered Oxides and LiAlO2 by Lebens-Higgins, Zachary W, Vinckeviciute, Julija, Wu, Jinpeng, Faenza, Nicholas V, Li, Yixuan, Sallis, Shawn, Pereira, Nathalie, Meng, Ying Shirley, Amatucci, Glenn G, Der Ven, Anton Van, Yang, Wanli, Piper, Louis F. J

“…Resonant inelastic X-ray scattering (RIXS) at the O K-edge is considered a prime technique to identify bulk oxidized oxygen formation, but its fundamental…”
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Comparing crystal structures with symmetry and geometry by Thomas, John C., Natarajan, Anirudh Raju, Van der Ven, Anton

“…Measuring the similarity between two arbitrary crystal structures is a common challenge in crystallography and materials science. Although there are an…”
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Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys by Natarajan, Anirudh Raju, Van der Ven, Anton

“…The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of…”
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Understanding Li Diffusion in Li-Intercalation Compounds by Van der Ven, Anton, Bhattacharya, Jishnu, Belak, Anna A

“…Intercalation compounds, used as electrodes in Li-ion batteries, are a fascinating class of materials that exhibit a wide variety of electronic,…”
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Solute segregation and deviation from bulk thermodynamics at nanoscale crystalline defects by Titus, Michael S, Rhein, Robert K, Wells, Peter B, Dodge, Philip C, Viswanathan, Gopal Babu, Mills, Michael J, Van der Ven, Anton, Pollock, Tresa M

“…It has long been known that solute segregation at crystalline defects can have profound effects on material properties. Nevertheless, quantifying the extent of…”
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Phase Stability and Transport Mechanisms in Antiperovskite Li3OCl and Li3OBr Superionic Conductors by Emly, Alexandra, Kioupakis, Emmanouil, Van der Ven, Anton

“…We investigate phase stability and ionic transport mechanisms in two recently discovered superionic conductors, Li3OX (X = Cl, Br), from first principles…”
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A Two-Step Oxidation Mechanism Controlled by Mn Migration Explains the First-Cycle Activation Behavior of Li2MnO3-Based Li-Excess Materials by Vinckeviciute, Julija, Kitchaev, Daniil A., Van der Ven, Anton

“…Not provided…”
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A unified description of ordering in HCP Mg-RE alloys by Natarajan, Anirudh Raju, Van der Ven, Anton

“…High throughput first-principles calculations were employed to unravel the thermodynamic stability of two sets of hierarchical phases, βP‴ and βS‴, in Mg-RE…”
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Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials by Radin, Maxwell D., Vinckeviciute, Julija, Seshadri, Ram, Van der Ven, Anton

“…The lithium-excess manganese oxides are a candidate cathode material for the next generation of Li-ion batteries because of their ability to reversibly…”
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Simulating Charge, Spin, and Orbital Ordering: Application to Jahn–Teller Distortions in Layered Transition-Metal Oxides by Radin, Maxwell D, Van der Ven, Anton

“…The degrees of freedom associated with orbital, spin, and charge ordering can strongly affect the properties of many crystalline solids, including battery…”
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Dynamic Stereochemical Activity of the Sn2+ Lone Pair in Perovskite CsSnBr3 by Fabini, Douglas H, Laurita, Geneva, Bechtel, Jonathon S, Stoumpos, Constantinos C, Evans, Hayden A, Kontos, Athanassios G, Raptis, Yannis S, Falaras, Polycarpos, Van der Ven, Anton, Kanatzidis, Mercouri G, Seshadri, Ram

“…Stable s2 lone pair electrons on heavy main-group elements in their lower oxidation states drive a range of important phenomena, such as the emergence of polar…”
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Role of Crystal Symmetry in the Reversibility of Stacking-Sequence Changes in Layered Intercalation Electrodes by Radin, Maxwell D, Alvarado, Judith, Meng, Y. Shirley, Van der Ven, Anton

“…The performance of many technologies, such as Li- and Na-ion batteries as well as some two-dimensional (2D) electronics, is dependent upon the reversibility of…”
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Stacking-Sequence Changes and Na Ordering in Layered Intercalation Materials by Vinckevičiu̅tė, Julija, Radin, Maxwell D, Van der Ven, Anton

“…The performance of Na-ion batteries is sensitive to the nature of cation ordering and phase transformations that occur within the intercalation compounds used…”
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CASM — A software package for first-principles based study of multicomponent crystalline solids by Puchala, Brian, Thomas, John C., Natarajan, Anirudh Raju, Goiri, Jon Gabriel, Behara, Sesha Sai, Kaufman, Jonas L., Van der Ven, Anton

“…CASM is a software package that enables first-principles based studies of crystalline materials. It has been designed to treat coupled chemical, mechanical,…”
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Machine-learning the configurational energy of multicomponent crystalline solids by Natarajan, Anirudh Raju, Van der Ven, Anton

“…Machine learning tools such as neural networks and Gaussian process regression are increasingly being implemented in the development of atomistic potentials…”
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Tracking lithium transport and electrochemical reactions in nanoparticles by Wang, Feng, Yu, Hui-Chia, Chen, Min-Hua, Wu, Lijun, Pereira, Nathalie, Thornton, Katsuyo, Van der Ven, Anton, Zhu, Yimei, Amatucci, Glenn G., Graetz, Jason

“…Expectations for the next generation of lithium batteries include greater energy and power densities along with a substantial increase in both calendar and…”
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On the early stages of precipitation in dilute Mg–Nd alloys by Natarajan, Anirudh Raju, Solomon, Ellen L.S., Puchala, Brian, Marquis, Emmanuelle A., Van der Ven, Anton

“…We report on a first-principles and experimental study of precipitation in supersaturated solid solutions of Mg-rich Mg–Nd alloys. A cluster expansion…”
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Multielectron Redox and Insulator-to-Metal Transition upon Lithium Insertion in the Fast-Charging, Wadsley-Roth Phase PNb9O25 by Preefer, Molleigh B., Saber, Muna, Wei, Qiulong, Bashian, Nicholas H., Bocarsly, Joshua D., Zhang, William, Lee, Glenn, Milam-Guerrero, JoAnna, Howard, Erica S., Vincent, Rebecca C., Melot, Brent C., Van der Ven, Anton, Seshadri, Ram, Dunn, Bruce S.

“…PNb9O25, a Wadsley-Roth compound whose structure is obtained by appropri- ate crystallographic shear of the ReO3 structure, is a high-power electrode material…”
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Chemical and Structural Factors Affecting the Stability of Wadsley–Roth Block Phases by Saber, Muna, Reynolds, Colleen, Li, Jonathan, Pollock, Tresa M., Van der Ven, Anton

“…Wadsley–Roth phases have emerged as highly promising anode materials for Li-ion batteries and are an important class of phases that can form as part of the…”
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