Localized versus itinerant states created by multiple oxygen vacancies in SrTiO3 by Harald O Jeschke, Juan Shen, Roser Valentí

“…We conclude based on total energies that the two vacancies preferably inhabit the first two layers, i.e. they cluster vertically, while in the direction parallel to the surface, the vacancies show a weak tendency towards equal spacing. …”
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Towards an improved understanding of $$\varvec{\eta \rightarrow \gamma ^*\gamma ^*}$$ η → γ ∗ γ ∗ by S. Holz, J. Plenter, C. W. Xiao, T. Dato, C. Hanhart, B. Kubis, U.-G. Meißner, A. Wirzba

“…When analyzing the existing data for $$e^+e^-\rightarrow \pi ^+\pi ^-\eta $$ e + e - → π + π - η for total energies squared $$k^2>1\,\text {GeV}^2$$ k 2 > 1 GeV 2 , we demonstrate that the effect of the $$a_2$$ a 2 meson provides a natural breaking mechanism for the commonly employed factorization ansatz in the doubly-virtual form factor $$F_{\eta \gamma ^*\gamma ^*}(q^2,k^2)$$ F η γ ∗ γ ∗ ( q 2 , k 2 ) . …”
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Limiting Factors Affecting the Ionic Conductivities of LATP/Polymer Hybrid Electrolytes by Adrien Méry, Steeve Rousselot, David Lepage, David Aymé-Perrot, Mickael Dollé

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Coupling of surface and volume behaviors to understand the generation of TTS in pure magnesium proceeded by HPT by Hayet Heguib, Youcef Guetteche

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Synthesis, Characterization and DFT Calculations of 4,5,12- and 1,8,12-trichloro-9,10-dihydro-9,10-ethanoanthracene-12-carbonitriles by Mujeeb A. Sultan, Usama Karama, Abdulrahman I. Almansour, Saied M. Soliman, Hazem A. Ghabbour, Yahia N. Mabkhot

“…The relative stabilities of the title compounds were calculated using the density functional theory (DFT) method on the basis of their total energies and thermodynamic parameters. Isomer 1 is thermodynamically more stable than isomer 2 in the gas phase and in solution. …”
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Computational modeling and characterization of X-Bi (X = B, Al, Ga, In) compounds: Prospective optoelectronic materials for infrared/near infra applications by Abdul Rahim, N. A., Ahmed, R., Ul Haq, B., Mohamad, M., Shaari, A., Ali, N., Goumri-Said, S.

“…In the present work, modeling of X-Bi (X = B, Al, Ga and In) compounds and the investigations pertaining to their physical properties were carried out using density functional theory (DFT) based full-potential linearized augmented plane wave plus local orbital, FP-L(APW + lo) approach within various functional of the exchange correlation potentials. The calculated total energies of X-Bi in various geometries reveal that zinc blende phase is the stable ground state structure of BBi, AlBi and GaBi. …”

Reconstruction of high-frequency methane atmospheric concentration peaks from measurements using metal oxide low-cost sensors by R. A. Rivera Martinez, D. Santaren, O. Laurent, G. Broquet, F. Cropley, C. Mallet, M. Ramonet, A. Shah, L. Rivier, C. Bouchet, C. Juery, O. Duclaux, P. Ciais

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Reusability and energy absorption behavior of 4D-printed heterogeneous lattice structures based on biomass shape memory polyester by Lin Sang, Wenyang Wu, Zhiqiang Sun, Fei Wang, Jun Xu, Juan Tian, Yiping Zhao, Hao Zhang

“…After experiencing several cold programming-shape recovery cycles, the total energies of heterogeneous structures did not sharply decrease and no obvious damage was detected by micro-CT, demonstrating a favorable reusability and repeated energy absorption capacity. …”
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Heat flow, thermal anomalies, tectonic regimes and high-temperature geothermal systems in fault zones by Guillou-Frottier, Laurent, Milesi, Gaétan, Roche, Vincent, Duwiquet, Hugo, Taillefer, Audrey

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Unphysical and physical solutions in many-body theories: from weak to strong correlation by Adrian Stan, Pina Romaniello, Santiago Rigamonti, Lucia Reining, J A Berger

“…Therefore, the calculation of important properties such as total energies or photoemission spectra requires the solution of nonlinear equations that have unphysical and physical solutions. …”
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Crystal Structure and Computational Study on Methyl-3-Aminothiophene-2-Carboxylate by Yaping Tao, Ligang Han, Andong Sun, Kexi Sun, Qian Zhang, Wanqiang Liu, Jianbin Du, Zhaojun Liu

“…The interaction energies within crystal packing are visualized through dispersion, electrostatic, and total energies using three-dimensional energy-framework analyses. …”
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The Effect of Oxygen Vacancies on the Diffusion Characteristics of Zn(II) Ions in the Perovskite SrTiO₃ Layer: A Computational Study by Yong Nam Ahn

“…We also demonstrated that there is virtually no difference in structural stability between the different locations of oxygen vacancies by analyzing the electronic total energies of STO crystals with the different vacancy locations. …”
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Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar by Igor Ying Zhang, Xinguo Ren, Patrick Rinke, Volker Blum, Matthias Scheffler

“…NAO-VCC- n Z basis sets are generated by minimizing frozen-core random-phase approximation (RPA) total energies of individual atoms from H to Ar. We demonstrate that NAO-VCC- n Z basis sets are suitable for converging electronic total-energy calculations based on valence-only (frozen-core) correlation methods which contain explicit sums over unoccupied states (e.g. the RPA or second-order Møller–Plesset perturbation theory). …”
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Initial snow-ice formation on a laboratory scale by Vasiola Zhaka, Robert Bridges, Kaj Riska, Axel Hagermann, Andrzej Cwirzen

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Feasibility of Using a 300 GHz Radar to Detect Fractures and Lithological Changes in Rocks by Federico Sanjuan, Frédéric Fauquet, Bertrand Fasentieux, Patrick Mounaix, Jean-Paul Guillet

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Mercury deposition and redox transformation processes in peatland constrained by mercury stable isotopes by Chuxian Li, Martin Jiskra, Mats B. Nilsson, Stefan Osterwalder, Wei Zhu, Dmitri Mauquoy, Ulf Skyllberg, Maxime Enrico, Haijun Peng, Yu Song, Erik Björn, Kevin Bishop

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Process development and techno-economic analysis of microwave-assisted demetallization and desulfurization of crude petroleum oil by Amin Solouki, Shaffiq A. Jaffer, Jamal Chaouki

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Atomistic-Continuum Study of an Ultrafast Melting Process Controlled by a Femtosecond Laser-Pulse Train by Yu Meng, An Gong, Zhicheng Chen, Qingsong Wang, Jianwu Guo, Zihao Li, Jiafang Li

“…However, pulse number, pulse energy ratio, and pulse interval do not affect the final melting depth with the same total energies. The findings mean that the phenomena of melting region can be flexibly manipulated through the laser-pulse train, which is expected to be applied to improve the structural precision and boundary quality.…”
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nCoV-19 therapeutics using cucurbitacin I structural derivatives: an in silico approach by Ram Lal Swagat Shrestha, Bishnu Prasad Marasini, Jhashanath Adhikari Subin

“…Results Server-based molecular docking experiments revealed CBN19 (PubChem CID: 125125068) as a hit candidate among 101 test compounds, a reference molecule (K31), and 5 FDA-approved drugs in terms of binding affinities sorted out based on total energies. The molecular dynamics simulations (MDS) showed moderate stability of the protein-CBN19 complex as implied by various geometrical parameters RMSD, Rg, RMSF, SASA and hydrogen bond count. …”
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Controllable dimensionality conversion between 1D and 2D CrCl3 magnetic nanostructures by Shuangzan Lu, Deping Guo, Zhengbo Cheng, Yanping Guo, Cong Wang, Jinghao Deng, Yusong Bai, Cheng Tian, Linwei Zhou, Youguo Shi, Jun He, Wei Ji, Chendong Zhang

“…Competition among the total energies and nanostructure-substrate interfacial interactions of these two phases result in the appearance of the 1D phase. …”
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