Search Results - "Steenbergen, Krista G."

Quantum Size Effects in the Size-Temperature Phase Diagram of Gallium: Structural Characterization of Shape-Shifting Clusters by Steenbergen, Krista G., Gaston, Nicola

“…Finite temperature analysis of cluster structures is used to identify signatures of the low‐temperature polymorphs of gallium, based on the results of…”
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High pressure band gap modification of LiCaAlF6 by Shimizu, Toshihiko, Luong, Mui Viet, Cadatal-Raduban, Marilou, Empizo, Melvin John F., Yamanoi, Kohei, Arita, Ren, Minami, Yuki, Sarukura, Nobuhiko, Mitsuo, Nakai, Azechi, Hiroshi, Pham, Minh Hong, Nguyen, Hung Dai, Ichiyanagi, Kouhei, Nozawa, Shunsuke, Fukaya, Ryo, Adachi, Shin-ichi, Nakamura, Kazutaka G., Fukuda, Kentaro, Kawazoe, Yoshiyuki, Steenbergen, Krista G., Schwerdtfeger, Peter

“…First-principles density functional calculations together with experimental measurements demonstrate that pressure (uniform and uniaxial) increases the band…”
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Dynamic Activation of Ga Sites by Pt Dopant in Low‐Temperature Liquid‐Metal Catalysts by Lambie, Stephanie, Steenbergen, Krista G., Gaston, Nicola

“…Liquid GaPt catalysts with Pt concentrations as low as 1×10−4 atomic % have recently been identified as highly active for the oxidation of methanol and…”
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Frontispiece: Dynamic Activation of Ga Sites by Pt Dopant in Low‐Temperature Liquid‐Metal Catalysts by Lambie, Stephanie, Steenbergen, Krista G., Gaston, Nicola

“…Nanocatalysis. In their Communication (e202219009), Nicola Gaston and co‐workers employ molecular dynamics simulations to examine GaPt catalysts in isolation…”
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Concentration dependent alloying behaviour of liquid GaAu by Lambie, Stephanie, Steenbergen, Krista G, Gaston, Nicola

“…Liquid GaAu systems provide the possibility of developing dynamic and self-healing materials for a variety of applications, including catalysis. GaAu systems…”
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An Atomic‐Scale Explanation for The High Selectivity Towards Carbon Dioxide Reduction Observed On Liquid Metal Catalysts by Ruffman, Charlie, Steenbergen, Krista G., Gaston, Nicola

“…The low‐temperature liquid metals Ga‐In and Ga‐Sn have previously showcased >95 % selectivity towards the electrochemical reduction of CO2 to formate, occuring…”
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Dynamic sampling of liquid metal structures for theoretical studies on catalysis by Ruffman, Charlie, Steenbergen, Krista G, Garden, Anna L, Gaston, Nicola

“…Liquid metals have recently emerged as promising catalysts that can outcompete their solid counterparts for many reactions. Although theoretical modelling is…”
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Liquid metal synthesis solvents for metallic crystals by Idrus-Saidi, Shuhada A, Tang, Jianbo, Lambie, Stephanie, Han, Jialuo, Mayyas, Mohannad, Ghasemian, Mohammad B, Allioux, Francois-Marie, Cai, Shengxiang, Koshy, Pramod, Mostaghimi, Peyman, Steenbergen, Krista G, Barnard, Amanda S, Daeneke, Torben, Gaston, Nicola, Kalantar-Zadeh, Kourosh

“…In nature, snowflake ice crystals arrange themselves into diverse symmetrical six-sided structures. We show an analogy of this when zinc (Zn) dissolves and…”
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Unique surface patterns emerging during solidification of liquid metal alloys by Tang, Jianbo, Lambie, Stephanie, Meftahi, Nastaran, Christofferson, Andrew J., Yang, Jiong, Ghasemian, Mohammad B., Han, Jialuo, Allioux, Francois-Marie, Rahim, Md. Arifur, Mayyas, Mohannad, Daeneke, Torben, McConville, Chris F., Steenbergen, Krista G., Kaner, Richard B., Russo, Salvy P., Gaston, Nicola, Kalantar-Zadeh, Kourosh

“…It is well-understood that during the liquid-to-solid phase transition of alloys, elements segregate in the bulk phase with the formation of microstructures…”
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Accurate, Large-Scale Density Functional Melting of Hg: Relativistic Effects Decrease Melting Temperature by 160 K by Steenbergen, Krista G, Pahl, Elke, Schwerdtfeger, Peter

“…Using first-principles calculations and the “interface pinning” method in large-scale density functional molecular dynamics simulations of bulk melting, we…”
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A Two-Dimensional Liquid Structure Explains the Elevated Melting Temperatures of Gallium Nanoclusters by Steenbergen, Krista G, Gaston, Nicola

“…Melting in finite-sized materials differs in two ways from the solid–liquid phase transition in bulk systems. First, there is an inherent scaling of the…”
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An Atomic‐Scale Explanation for The High Selectivity Towards Carbon Dioxide Reduction Observed On Liquid Metal Catalysts by Ruffman, Charlie, Steenbergen, Krista G., Gaston, Nicola

“…The low‐temperature liquid metals Ga‐In and Ga‐Sn have previously showcased >95 % selectivity towards the electrochemical reduction of CO2 to formate, occuring…”
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Frontispiz: Dynamic Activation of Ga Sites by Pt Dopant in Low‐Temperature Liquid‐Metal Catalysts by Lambie, Stephanie, Steenbergen, Krista G., Gaston, Nicola

“…Nanocatalysis. In their Communication (e202219009), Nicola Gaston and co‐workers employ molecular dynamics simulations to examine GaPt catalysts in isolation…”
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Dynamic Activation of Ga Sites by Pt Dopant in Low‐Temperature Liquid‐Metal Catalysts by Lambie, Stephanie, Steenbergen, Krista G., Gaston, Nicola

“…Liquid GaPt catalysts with Pt concentrations as low as 1×10−4 atomic % have recently been identified as highly active for the oxidation of methanol and…”
Get full text

Modulating the thermal and structural stability of gallenene via variation of atomistic thickness by Lambie, Stephanie, Steenbergen, Krista G., Gaston, Nicola

“…Using ab initio molecular dynamics, we show that a recently discovered form of 2D Ga—gallenene—exhibits highly variable thickness dependent properties. Here,…”
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Tunability of Gas-Expanded Liquids under Confinement: Phase Equilibrium and Transport Properties of Ethylene-Expanded Methanol in Mesoporous Silica by Steenbergen, Krista G, Kern, Jesse L, Wang, Zhenxing, Thompson, Ward H, Laird, Brian B

“…Using grand canonical Monte Carlo (GCMC) and molecular dynamics simulation, we examine the phase equilibrium and transport of a gas-expanded liquid under…”
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Modulating the thermal and structural stability of gallenene variation of atomistic thickness by Lambie, Stephanie, Steenbergen, Krista G, Gaston, Nicola

“…Using ab initio molecular dynamics, we show that a recently discovered form of 2D Ga-gallenene-exhibits highly variable thickness dependent properties. Here,…”
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First-principles calculations of electronic and optical properties of LiCaAlF6 and LiSrAlF6 crystals as VUV to UV solid-state laser materials by Luong, Mui Viet, Empizo, Melvin John F., Cadatal-Raduban, Marilou, Arita, Ren, Minami, Yuki, Shimizu, Toshihiko, Sarukura, Nobuhiko, Azechi, Hiroshi, Pham, Minh Hong, Nguyen, Hung Dai, Kawazoe, Yoshiyuki, Steenbergen, Krista G., Schwerdtferger, Peter

“…We report the density functional calculations of the electronic and optical properties of perfect LiCaAlF6 (LiCAF) and LiSrAlF6 (LiSAF) crystals. The…”
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Oscillatory bifurcation patterns initiated by seeded surface solidification of liquid metals by Tang, Jianbo, Lambie, Stephanie, Meftahi, Nastaran, Christofferson, Andrew J., Yang, Jiong, Han, Jialuo, Rahim, Md. Arifur, Mayyas, Mohannad, Ghasemian, Mohammad B., Allioux, Francois-Marie, Cao, Zhenbang, Daeneke, Torben, McConville, Chris F., Steenbergen, Krista G., Kaner, Richard B., Russo, Salvy P., Gaston, Nicola, Kalantar-Zadeh, Kourosh

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Direct band gap tunability of the LiYF4 crystal through high-pressure applications by Luong, Mui Viet, Empizo, Melvin John F., Gabayno, Jacque Lynn F., Minami, Yuki, Yamanoi, Kohei, Shimizu, Toshihiko, Sarukura, Nobuhiko, Pham, Minh Hong, Nguyen, Hung Dai, Steenbergen, Krista G., Schwerdtfeger, Peter, Cadatal-Raduban, Marilou

“…•LiYF4 has a direct band gap of 11.1 eV originating from 2p and 5d transition.•Direct band gap increases with volume compression, becoming constant above 15…”
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