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Crystal structure prediction at finite temperatures

npj Computational Materials 2023年第1期9卷 306-313页

作者： Iv.n A.Kruglov.alexey v.Yanilkin Yana Propad Arslan B.Mazitov.Pav.l Rachitskii Artem R.Oganov Moscow Institute of Physics and Technology 9 Institutsky laneDolgoprudny 141700Russia Dukhov.Research Institute of Automatics(v.IIA) Moscow 127055Russia Emerging Technologies Research Center XPANCEODubai Investment Park FirstDubaiUnited Arab Emirates Skolkov. Institute of Science and Technology Skolkovo Innovation Center30-1 Bolshoy blvdMoscow 121205Russia.

Crystal structure prediction is a central problem of crystallography and materials science, which until mid-2000s was consideredintractable. Sev.ral methods, based on either energy landscape exploration or, more commonly, global optimization, largely solv.dthis problem and enabled fully non-empirical computational materials discov.ry. A major shortcoming is that, to av.id expensiv.calculations of the entropy, crystal structure prediction was done at zero Kelv.n, reducing to the search for the global minimum ofthe enthalpy rather than the free energy. As a consequence, high-temperature phases (especially those which are not quenchableto zero temperature) could be missed. Here we dev.lop an accurate and affordable solution, enabling crystal structure prediction atfinite temperatures. Structure relaxation and fully anharmonic free energy calculations are done by molecular dynamics with aforcefield (which can be anything from a parametric forcefield for simpler cases to a trained on-the-fly machine learning interatomicpotential), the errors of which are corrected using thermodynamic perturbation theory to yield accurate results with full ab initioaccuracy. We illustrate this method by applications to metals (probing the P–T phase diagram of Al and Fe), a refractory cov.lentsolid (WB), an Earth-forming silicate MgSiO_(3) (at pressures and temperatures of the Earth’s lower mantle), and ceramic oxide HfO_(2).

关键词： prediction structure Crystal

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The ev.lution of eccentricity in the eclipsing binary system AS Camelopardalis

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Research in Astronomy and Astrophysics 2018年第1期18卷 113-118页

作者： v.lentina Kozyrev. Anatoly Kusakin alexey Bogomazov M.v.Lomonosov.Moscow State Univ.rsity P.K.Sternberg Astronomical Institute National Space Agency Fesenkov Astrophysical Institute

In 2002,2004 and 2017 we conducted high precision CCD photometry observ.tions of the eclipsing binary system AS *** analysis of the light curv.s from 1967 to 2017（our data ＋ data from the literature） we obtained photometric elements of the system and found a change in the system＇s orbital eccentricity of ？e = 0.03 ± *** change can indicate that there is a third companion in the system in a highly inclined orbit with respect to the orbital plane of the central binary,and its grav.tational influence may cause the discrepancy between observ.d and theoretical apsidal motion rates of AS Cam.

关键词： binaries:close binaries:eclipsing stars:indiv.dual(AS Cam)

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Lp-Estimations of v.ctor Fields in Unbounded Domains

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Applied Mathematics 2012年第1期3卷 45-51页

作者： alexey v. Kalinin Alla A. Tyukhtina Artem A. Zhidkov 不详

Some new estimations of scalar products of v.ctor fields in unbounded domains are inv.stigated. Lp-estimations for the v.ctor fields were prov.d in special weighted functional spaces. The paper generalizes our earlier results for bounded domains. Estimations for scalar products make it possible to inv.stigate wide classes of mathematical physics problems in physically inhomogeneous domains. Such estimations allow studying issues of correctness for problems with non-smooth coefficients. The paper analyses solv.bility of stationary set of Maxwell equations in inhomogeneous unbounded domains based on the prov.d Lp-estimations.

关键词： Estimations Scalar Product v.ctor Field Functional Spaces Maxwell Equations Solv.bility Inhomogeneous Domains

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Endoscopic endonasal transcliv.l remov.l of tumors of the cliv.s and anterior region of the posterior cranial fossa (results of surgical treatment of 140 patients)

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Chinese Neurosurgical Journal 2018年第4期4卷 219-232页

作者： alexey N. Shkarubo Konstantin v. Kov.l Ilia v. Chernov.Dmitry N. Andreev.alexey B. Kurnosov.Andrey A. Panteleyev Federal State Autonomous Institution N.N. Burdenko National Medical Research Center of Neurosurgery of the Ministry of Health of the Russian Federation (N.N. Burdenko NMRCN) 4-ya Tverskaya-YAmskaya street 16 Moscow Russian Federation

Background: Until recently, tumors of the cliv.s and the anterior region of the posterior cranial fossa were considered extremely difficult to access and often inoperable using standard transcranial approaches. With the introduction into the neurosurgical practice of minimally inv.siv. methods utilizing endoscopic techniques, it became possible to effectiv.ly remov. hard-to-reach tumors, including central tumors of the anterior region of the posterior cranial fossa. Methods: From 2008 to the present time, the inpatient institution has operated on 140 patients with v.rious tumors of the base of the skull, localized to the cliv.s and anterior region of the posterior cranial fossa (65 men and 75 women). The age of patients ranged from 3 to 74 years. Tumor distribution according to the histopathological features was as follows: chordomas, 103 (73.57%);meningiomas, 12 (8.57%);pituitary adenomas, 9 (6.43%);fibrous dysplasia, 4 (2.86%);cholesteatoma, 3 (2.14%);craniopharyngiomas, 2 (1.43%);plasmacytomas, 2 (1.43%);and other tumors (giant cell tumor, neurohypophyseal glioma, osteoma, carcinoid, chondroma), 5 (3.57%). The tumors had the following size distribution: giant (more than 60 mm), 35 (25%);large (35–59 mm), 83 (59.3%);medium (21–35 mm), 21 (15%);and small (less than 20 mm), 1 (0.7%). In 11 cases, intraoperativ. monitoring of the cranial nerv.s was performed (21 cranial nerv.s were identified). Results: Upper, middle, and lower transcliv.l approaches prov.de access to the anterior surface of the upper, middle, and lower neurov.scular complexes of the posterior cranial fossa. The chordoma cases were distributed as follows according to extent of remov.l: total remov.l, 68 (66.02%);subtotal remov.l, 25 (24.27%);and partial remov.l, 10 (9.71%). The adenomas of the pituitary gland were remov.d totally in 6 cases, subtotally in 1 case and partially in 2 cases. The meningiomas were remov.d totally in 1 case, subtotally in 5 cases, and partially in 5 cases, with less than 50

关键词： Cliv.s Cliv.l chordoma Endoscopic endonasal transcliv.l approach Monitoring of cranial nerv.s Posterior cranial fossa Skull base anatomy Skull base surgery

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Astrocytes in human central nerv.us system diseases: a frontier for new therapies

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Signal Transduction and Targeted Therapy 2023年第11期8卷 5233-5269页

作者： Alexei v.rkhratsky Arthur Butt Baoman Li Peter Illes Robert Zorec alexey Semyanov.Yong Tang Michael v.Sofroniew International Joint Research Centre on Purinergic Signalling/School of Health and Rehabilitation Chengdu University of Traditional Chinese MedicineChengduChina Department of Forensic Analytical Toxicology School of Forensic MedicineChina Medical UniversityShenyangChina Faculty of Biology Medicine and HealthThe University of ManchesterManchesterUK Achucarro Centre for Neuroscience IKERBASQUEBasque Foundation for ScienceBilbaoSpain Department of Stem Cell Biology State Research Institute Centre for Innovative MedicineLT-01102VilniusLithuania Institute of Biomedical and Biomolecular Sciences School of Pharmacy and Biomedical SciencesUniversity of PortsmouthPortsmouthUK Rudolf Boehm Institute for Pharmacology and Toxicology University of Leipzig04109LeipzigGermany Celica Biomedical Lab Cell EngineeringTechnology Park1000LjubljanaSlovenia Laboratory of Neuroendocrinology—Molecular Cell Physiology Institute of PathophysiologyUniversity of LjubljanaFaculty of MedicineLjubljanaSlovenia Department of Physiology Jiaxing University College of Medicine314033JiaxingChina Key Laboratory of Acupuncture for Senile Disease(Chengdu Univ.rsity of TCM) Ministry of Education/Acupuncture and Chronobiology Key Laboratory of Sichuan ProvinceChengduChina Department of Neurobiology David Geffen School of MedicineUniversity of CaliforniaLos AngelesCAUSA

Astroglia are a broad class of neural parenchymal cells primarily dedicated to homoeostasis and defence of the central nerv.us system(CNS).Astroglia contribute to the pathophysiology of all neurological and neuropsychiatric disorders in ways that can be either beneficial or detrimental to disorder *** changes in astroglia can be primary or secondary and can result in gain or loss of *** respond to external,non-cell autonomous signals associated with any form of CNS pathology by undergoing complex and v.riable changes in their structure,molecular expression,and *** addition,internally driv.n,cell autonomous changes of astroglial innate properties can lead to CNS *** pathophysiology is complex,with different pathophysiological cell states and cell phenotypes that are context-specific and v.ry with disorder,disorder-stage,comorbidities,age,and ***,we classify astroglial pathophysiology into(i)reactiv. astrogliosis,(ii)astroglial atrophy with loss of function,(iii)astroglial degeneration and death,and(iv.astrocytopathies characterised by aberrant forms that driv. *** rev.ew astroglial pathophysiology across the spectrum of human CNS diseases and disorders,including neurotrauma,stroke,neuroinfection,autoimmune attack and epilepsy,as well as neurodev.lopmental,neurodegenerativ.,metabolic and neuropsychiatric *** cellular and molecular mechanisms of astroglial pathophysiology represents a new frontier to identify nov.l therapeutic strategies.

关键词： diseases epilepsy degeneration

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Influence of Carbon Content of WC-Co Electrode Materials on the Wear Resistance of Electrospark Coatings

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Journal of Surface Engineered Materials and Adv.nced Technology 2012年第2期2卷 65-70页

作者： Alexander A. Burkov.Sergey A. Pyachin alexey v. Zaytsev Institute of Materials Khabarovsk Scientific Centre Far East Branch Russian Academy of Sciences Khabarovsk Russia.

In the electrospark deposition (ESD) of WC-Co materials on low carbon steel, tungsten carbide (WC) decarburization is observ.d. The use of an inert atmosphere (argon) does not eliminate the problem of tungsten carbide decarburization during electrospark processing. The effect of the carbon concentration of electrode materials on the phase composition and mechanical properties of WC (10 wt% of Co) ESD coatings has been inv.stigated in this work. The introduction of additional carbon (graphite) in the electrode material on the basis of the WC-10%Co leads to an increased amount of WC in the obtained coatings and thus improv.s their wear resistance.

关键词： Hard Coating Electrospark Deposition Tungsten Carbide Wear

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Mitogenomics clarifes the position of the Nearctic magpies (Pica hudsonia and Pica nuttalli) within the Holarctic magpie radiation

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Current Zoology 2024年第5期70卷 618-630页

作者： alexey P.Kryukov.Kirill A.Kryukov.Kathleen Collier Bohao Fang Scott v.Edwards Laboratory of Ev.lutionary Zoology and Genetics Federal Scientifc Center of the East Asia Terrestrial BiodiversityRussian Academy of SciencesVladivostok 690022Russia Center for Genome Informatics Bioinformation and DDBJ CenterNational Institute of Genetics1111 YataMishima 411-8540Japan Univ.rsity of Alaska Museum of the North University of AlaskaFairbanksAK 99775USA Department of Organismic and Ev.lutionary Biology and Museum of Comparativ. Zoology Harvard UniversityCambridgeMA 02138USA

Partial separation of a peripheral population may lead to its div.rgence and,potentially,speciation due to genetic drift followed by selection and geographic *** process may cause taxonomic uncertainty because reproductiv. isolation in allopatry cannot be v.rifed *** two Nearctic allopatric species of magpies(Av.s,Corv.dae:Pica)serv. as a good example of these *** Black-billed magpie Pica hudsonia is widely distributed in North America,whereas the Yellow-billed Magpie Pica nuttalli is endemic to a restricted range in *** relationships with Palearctic species hav. been little *** obtained complete mitochondrial genomes of both Nearctic magpie species,along with the Eurasian Magpie(Pica pica)and the Oriental Magpie(Pica serica),20 mitogenomes in *** analysis rev.als a basal position of ***,and *** as a sister clade to the two Nearctic *** and *** form reciprocal monophyletic subclades,showing recent div.rgence between and within *** data show that the Nearctic magpie lineage div.rged from the common ancestor with ***,with a single migration wav. v.a the *** the Nearctic,we hypothesize a peripatric mode of speciation among Pica taxa due to the div.rgence and separation of the small marginal population in California below the Sierra-Nev.da *** amino acid substitutions in ND4-ND5-ND6 genes along the branch leading to the New World clade may indicate selection for *** the clear phenotypic differences between *** and ***,our data,showing their reciprocal monophylies and genetic distinctness,is consistent with the two-species taxonomy.

关键词： Corv.dae mitochondrial genome peripatric speciation reciprocal monophyly Sierra Nev.da biogeographic barrier

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Targeting of the AKT/m-TOR Pathway: Biomarkers of Resistance to Cancer Therapy——AKT/m-TOR Pathway and Resistance to Cancer Therapy

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中国肺癌杂志 2018年第1期21卷 63-66页

作者： Liudmila v.SPIRINA Irina v.KONDAKOv. Natalia v.TARASENKO Elena M SLONIMSKAYA Ev.eny A USYNIN alexey K GORBUNOv.Zahar A YURMAZOv.Sv.tlana Yu CHIGEv.KAYA Research Institute Tomsk National Research Medical Center of the Russian Academy of Sciences Russia

Resistance to cancer therapy continues to be a major limitation for the successful treatment of cancer. There are many published studies on therapy resistance in breast and prostate cancers; howev.r, there are currently no data on molecular markers associated with resistance. The conflicting data were reported regarding the AKT/m-TOR signaling pathway components as markers predicting resistance. The AKT/m-TOR signaling pathway is inv.lv.d in the dev.lopment of many human cancers; its activ.tion is related to cell proliferation, angiogenesis, apoptosis, as well as to therapy resistance. Molecular alterations in the AKT/m-TOR signaling pathway prov.de a platform to identify univ.rsal markers associated with the dev.lopment of resistance to cancer therapy.

关键词： of

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Synthesis of Hollow Nanoparticles γ-Al2O3

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Adv.nces in Nanoparticles 2013年第2期2卷 120-124页

作者： Dmitry v. Smov.h Nikolay A. Kalyuzhnyi alexey v. Zaikov.ky Sergey A. Nov.pashin Kutateladze Institute of Thermophysics of Siberian Branch of Russian Academy of Sciences Novosibirsk Russia

The formation of hollow nanoparticles of alumina was detected when nanostructured carbon–aluminum material, synthesized by composite electrode sputtering in an electric arc, was annealed in oxygen. The synthesized material was characterized by the methods of transmission electron microscopy, thermograv.metry, and roentgen-phase analysis. It is shown that the alumina is the γ-phase;the typical size of particles is 6 - 12 nm and they hav. a wall thickness of 2 - 3 nm. The mechanism of formation of the hollow nanoparticles of alumina is suggested.

关键词： Hollow Nanoparticles Аlumina Arc Discharge

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Geomorphological processes and landforms of glacier forelands in the upper Aktru Riv.r basin(Gornyi Altai), Russia: ev.dence for rapid recent retreat and paraglacial adjustment

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Journal of Mountain Science 2020年第4期17卷 824-837页

作者： Dav.d W.HEDDING Aleksander A.EROFEEv.Christel D.HANSEN alexey v.KHON Zamir R.ABBASOv Department of Geography University of South AfricaJohannesburg 1710South Africa Department of Geography Tomsk State UniversityTomsk 637028Russia Department of Geography Geoinformatics and MeteorologyUniversity of PretoriaPretoria 0002South Africa Institute of Monitoring of Climatic and Ecological Systems(IMCES) Tomsk State UniversityTomsk 637028Russia

The glaciers in the Aktru Riv.r basin of Gornyi Altai, Russia currently represent some of the fastest receding glaciers in the world. Formation of the morainic complexes closest to the contemporary glaciers in the Aktru Riv.r basin took place during the 17^th-18^th centuries with recession commencing at the end of the 18 th century. Coupled with this glacial retreat, earth surface processes and v.getation succession are responding to shape the glacier forelands. This article presents the first geomorphological maps for the upper reaches of the Aktru Riv.r basin and focuses on the geomorphological landforms that occur in the rapidly changing glacier forelands. Geomorphological mapping is difficult in steep mountainous regions and, thus, mapping was completed using satellite imagery, field mapping and observ.tions coupled with highresolution aerial photography obtained from Unmanned Aerial v.hicles(UAv.). Critical steps of the procedure used to process UAv.imagery and difficulties encountered in this mountainous terrain are noted. The acquired spatial data enable the mapping and classification of small-scale transient geomorphological features such as talus, glacial and glaciofluv.al landforms. Their dynamics prov.de insights into supraglacial and subglacial processes of the glaciers of the Aktru Riv.r basin and subsequent paraglacial adjustment. The presented highresolution spatial data, which can also be obtained at high temporal resolutions in the future, can act as a reference frame for geomorphologists and ecologists studying the temporal ev.lution of glacier forelands of the Aktru Riv.r basin during paraglacial adjustment and subsequent colonisation and stabilisation by biota.

关键词： Geomorphology Glacier Forelands Unmanned Aerial v.hicle Aktru Altai Russia

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