Search Results - "Tommaso, Devis Di"

Polarizable force field development and molecular dynamics study of phosphate-based glasses by Ainsworth, Richard I, Di Tommaso, Devis, Christie, Jamieson K, de Leeuw, Nora H

“…Molecular dynamics simulations of phosphate-based glasses P(2)O(5)-CaO-Na(2)O have been carried out, using an interatomic force field that has been…”
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The Onset of Calcium Carbonate Nucleation: A Density Functional Theory Molecular Dynamics and Hybrid Microsolvation/Continuum Study by Tommaso, Devis Di, de Leeuw, Nora H

“…Density functional theory (Perdew−Burke−Ernzerhof) based methods have been used to study the structure and hydration environment of the building blocks of…”
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Metal nanoparticles encapsulation within multi-shell spongy-core porous microspheres for efficient tandem catalysis by Lu, Tao, Lin, Wuyang, Guo, Yingchun, Shao, Mengliu, Bai, Yuanyuan, Tommaso, Devis Di, Wang, Xiaomei, Zhang, Xu

“…[Display omitted] •Designed a novel structure of multi-shell sponge core porous microspheres (MS-SC-PMs) for encapsulating nanoparticles.•Significantly…”
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Advanced Catalyst Design and Reactor Configuration Upgrade in Electrochemical Carbon Dioxide Conversion by Wang, Zhitong, Zhou, Yansong, Qiu, Peng, Xia, Chenfeng, Fang, Wensheng, Jin, Jian, Huang, Lei, Deng, Peilin, Su, Yaqiong, Crespo‐Otero, Rachel, Tian, Xinlong, You, Bo, Guo, Wei, Di Tommaso, Devis, Pang, Yuanjie, Ding, Shujiang, Xia, Bao Yu

“…Electrochemical carbon dioxide reduction reaction (CO2RR) driven by renewable energy shows great promise in mitigating and potentially reversing the…”
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Silicon Radical‐Induced CH4 Dissociation for Uniform Graphene Coating on Silica Surface (Small 16/2024) by Pirabul, Kritin, Zhao, Qi, Pan, Zheng‐Ze, Liu, Hongyu, Itoh, Mutsuhiro, Izawa, Kenichi, Kawai, Makoto, Crespo‐Otero, Rachel, Di Tommaso, Devis, Nishihara, Hirotomo

“…Graphene Frameworks In article number 2306325, Zheng‐Ze Pan, Devis Di Tommaso, Hirotomo Nishihara, and co‐workers tackle the surface inertness of SiO2 on…”
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Solid and Aqueous Speciation of Yttrium in Passive Remediation Systems of Acid Mine Drainage by Lozano, Alba, Fernández-Martínez, Alejandro, Ayora, Carlos, Di Tommaso, Devis, Poulain, Agnieszka, Rovezzi, Mauro, Marini, Carlo

“…Yttrium belongs to the rare earth elements (REEs) together with lanthanides and scandium. REEs are commonly used in modern technologies, and their limited…”
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Hydrogen‐Bond Structure and Low‐Frequency Dynamics of Electrolyte Solutions: Hydration Numbers from ab Initio Water Reorientation Dynamics and Dielectric Relaxation Spectroscopy by Kim, Seonmyeong, Wang, Xiangwen, Jang, Jeongmin, Eom, Kihoon, Clegg, Simon L., Park, Gun‐Sik, Di Tommaso, Devis

“…We present an atomistic simulation scheme for the determination of the hydration number (h) of aqueous electrolyte solutions based on the calculation of the…”
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Silicon Radical‐Induced CH4 Dissociation for Uniform Graphene Coating on Silica Surface by Pirabul, Kritin, Zhao, Qi, Pan, Zheng‐Ze, Liu, Hongyu, Itoh, Mutsuhiro, Izawa, Kenichi, Kawai, Makoto, Crespo‐Otero, Rachel, Di Tommaso, Devis, Nishihara, Hirotomo

“…Due to the manufacturability of highly well‐defined structures and wide‐range versatility in its microstructure, SiO2 is an attractive template for…”
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Anomalous water and ion dynamics in hydroxyapatite mesopores by Honório, Túlio, Lemaire, Thibault, Tommaso, Devis Di, Naili, Salah

“…[Display omitted] •The anisotropic nature of water and ions dynamics is quantified.•The deceleration effects of confinement on electrolyte dynamics are…”
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Simulations reveal the role of composition into the atomic-level flexibility of bioactive glass cements by Tian, Kun Viviana, Chass, Gregory A, Di Tommaso, Devis

“…Bioactive glass ionomer cements (GICs), the reaction product of a fluoro-alumino-silicate glass and polyacrylic acid, have been in effective use in dentistry…”
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Porous nanographene formation on γ-alumina nanoparticles via transition-metal-free methane activation by Yamamoto, Masanori, Zhao, Qi, Goto, Shunsuke, Gu, Yu, Toriyama, Takaaki, Yamamoto, Tomokazu, Nishihara, Hirotomo, Aziz, Alex, Crespo-Otero, Rachel, Di Tommaso, Devis, Tamura, Masazumi, Tomishige, Keiichi, Kyotani, Takashi, Yamazaki, Kaoru

“…γ-Al O nanoparticles promote pyrolytic carbon deposition of CH at temperatures higher than 800 °C to give single-walled nanoporous graphene (NPG) materials…”
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The full dynamics of energy relaxation in large organic molecules: from photo-excitation to solvent heating by Balevičius, Jr, Vytautas, Wei, Tiejun, Di Tommaso, Devis, Abramavicius, Darius, Hauer, Jürgen, Polívka, Tomas, Duffy, Christopher D P

“…In some molecular systems, such as nucleobases, polyenes or the active ingredients of sunscreens, substantial amounts of photo-excitation energy are dissipated…”
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The impact of stoichiometry on the initial steps of crystal formation: Stability and lifetime of charged triple‐ion complexes by Koskamp, Janou A., Seepma, Sergěj Y. M. H., Peters, Vincent F. D., Toroz, Dimitrios, Di Tommaso, Devis, Wolthers, Mariette

“…Minerals form in natural systems from solutions with varying ratios of their lattice ions, yet non‐stoichiometric conditions have generally been overlooked in…”
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A Multilateral Mechanistic Study into Asymmetric Transfer Hydrogenation in Water by Wu, Xiaofeng, Liu, Jianke, Di Tommaso, Devis, Iggo, Jonathan A., Catlow, C. Richard A., Bacsa, John, Xiao, Jianliang

“…The mechanism of aqueous‐phase asymmetric transfer hydrogenation (ATH) of acetophenone (acp) with HCOONa catalyzed by Ru‐TsDPEN has been investigated by…”
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Tuning the crystallinity of Cu-based electrocatalysts: Synthesis, structure, and activity towards the CO2 reduction reaction by Jeyachandran, Nivetha, Yuan, Wangchao, Li, Xiang, Muthuperiyanayagam, Akshayini, Gardoni, Stefania, Feng, Jiye, Gao, Qingsheng, Wilding, Martin, Wells, Peter, Tommaso, Devis Di, Giordano, Cristina

“…•Cu-based nanomaterials with tuneable crystallinity tested for CO2RR.•The role of the structural properties on the catalysts’ activity were investigated.•The…”
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Ab initio random structure searching and catalytic properties of copper-based nanocluster with Earth-abundant metals for the electrocatalytic CO2-to-CO conversion by Nabi, Azeem Ghulam, -ur-Rehman, Aman, Hussain, Akhtar, Tommaso, Devis Di

“…•A computational approach based on density functional and random structure searching to investigate the structures of mono- and bi-bimetallic nanoclusters and…”
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Solvation and Aggregation of Meta-Aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study by Gaines, Etienne, Di Tommaso, Devis

“…Meta-aminobenzoic acid, an important model system in the study of polymorphism and crystallization of active pharmaceutical ingredients, exist in water in both…”
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Theoretical insights into the role of defects in the optimization of the electrochemical capacitance of graphene by Alex Aziz, Wei Yu, Rui Tang, Rachel Crespo-Otero, Devis Di Tommaso, Hirotomo Nishihara

“…Graphene-based frameworks suffer from a low quantum capacitance due to graphene’s Dirac point at the Fermi level. This theoretical study investigated the…”
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Molecular modelling of the heat capacity and anisotropic thermal expansion of nanoporous hydroxyapatite by Honório, Túlio, Lemaire, Thibault, Tommaso, Devis Di, Naili, Salah

“…Hydroxyapatite, which is the main mineral phase of mammalian bone, occurs in the form of small bricks of colloidal size, organized in a way that leaves room to…”
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Resolving nanoscopic structuring and interfacial THz dynamics in setting cements by Song, Fu V, Yang, Bin, Di Tommaso, Devis, Donnan, Robert S, Chass, Gregory A, Yada, Rickey Y, Farrar, David H, Tian, Kun V

“…The setting dynamics of two commercial cements have been tracked over >24 hours of setting with non-destructive THz spectroscopy and neutron scattering. Two…”
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