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Neural Regeneration Research 2021年第1期16卷 110-112页

作者： Marcel Naumann Julian Laubenthal andreas hermann Translational Neurodegeneration Section“Albrecht-Kossel” Department of NeurologyUniversity Medical Center RostockUniversity of RostockRostockGermany German Center for Neurodegenerative Diseases(DZNE)Rostock/Greifswald Center for Transdisciplinary Neurosciences Rostock(CTNR)University Medical Center RostockUniversity of RostockRostockGermany

Accumulation of DNA damage and genomic instability are believed to have crucial effects in neurodegenerative conditions such as Alzheimer’s disease,Parkinson’s disease,Huntington’s disease,premature aging diseases as well as amyotrophic lateral sclerosis(ALS)and frontotemporal dementia(FTD).Until recently these studies were largely correlative in nature,though raising the possibility that defects in the DNA damage response(DDR)underlie neurodegenerative diseases.

关键词： diseases Huntington amyotrophic

Combination of novel RNA sequencing and sophisticated network modeling to reveal a common denominator in amyotrophic lateral sclerosis?

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Neural Regeneration Research 2023年第11期18卷 2403-2405页

作者： Banaja P.Dash andreas hermann Translational Neurodegeneration Section“Albrecht Kossel” Department of NeurologyUniversity Medical Center RostockRostockGermany Center for Transdisciplinary Neurosciences Rostock University Medical Center RostockRostockGermany Deutsches Zentrum für Neurodegenerative Erkrankungen(DZNE)Rostock/Greifswald RostockGermany

Amyotrophic lateral sclerosis (ALS) is one of the most dreadful neurodegenerative diseases leading to death within 1-5 years after symptom *** majority of ALS cases are sporadic(sALS),while the remaining 5-10%are familial(fALS).Genetic discoveries have identified ALScausative mutations in more than 30 genes so far(Chia et al.,2018).Indeed,the four most common mutations observed in ALS genes in Europe are the hexanucleotide expansion repeat in Chromosome9 Open Reading Frame 72 (C9ORF72),Cu-Zn superoxide dismutase 1 (SOD1),tra nsactive response DNA Binding protein 43kDa (TARDBP)and fused in sa rcoma (FUS).

关键词： diseases death

Anomalous elasticity of talc at high pressures:Implications for subduction systems

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Geoscience Frontiers 2022年第4期13卷 34-47页

作者： Ye Peng Mainak Mookherjee andreas hermann Geeth Manthilake David Mainprice Earth Materials Laboratory Department of EarthOceanand Atmospheric SciencesFlorida State UniversityTallahasseeFL 32306USA Centre for Science at Extreme Conditions and SUPA School of Physics and AstronomyThe University of EdinburghEdinburgh EH93FDUK Laboratoire Magmas et Volcans CNRS IRDOPGCUniversitéClermont Auvergne63000 Clermont-FerrandFrance Geosciences Montpellier UMR CNRS 5243Universitéde MontpellierMontpellier 34095France

Talc is a layered hydrous silicate mineral that plays a vital role in transporting water into Earth’s interior and is crucial for explaining geophysical observations in subduction zone *** this study,we explored the structure,equation of state,and elasticity of both triclinic and monoclinic talc under high pressures up to 18 GPa using first principles simulations based on density functional theory corrected for dispersive *** results indicate that principal components of the full elastic constant tensor C_(11) and C_(22),shear components C_(66),and several off-diagonal components show anomalous pressure *** non-monotonic pressure dependence of elastic constant components is likely related to the structural changes and is often manifested in a polytypic transition from a low-pressure polytype talc-I to a high-pressure polytype talc-Ⅱ.The polytypic transition of talc occurs at pressures within its thermodynamic ***,the bulk and shear elastic moduli show no anomalous *** study also shows that talc has low velocity,extremely high anisotropy,and anomalously high V_(P)/V_(S) ratio,thus making it a potential candidate mineral phase that could readily explain unusually high V_(P)/V_(S) ratio and large shear wave splitting delays as observed from seismological studies in many subduction systems.

关键词： Talc Elasticity Seismic anisotropy Hydrous minerals Subduction zone

Geoscience material structures prediction via CALYPSO methodology

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Chinese Physics B 2019年第10期28卷 38-49页

作者： andreas hermann Centre for Science at Extreme Conditions and SUPA School of Physics and Astronomy The University of Edinburgh

Many properties of planets such as their interior structure and thermal evolution depend on the high-pressure properties of their constituent materials. This paper reviews how crystal structure prediction methodology can help shed light on the transformations materials undergo at the extreme conditions inside planets. The discussion focuses on three areas:(i) the propensity of iron to form compounds with volatile elements at planetary core conditions(important to understand the chemical makeup of Earth's inner core),(ii) the chemistry of mixtures of planetary ices(relevant for the mantle regions of giant icy planets), and(iii) examples of mantle minerals. In all cases the abilities and current limitations of crystal structure prediction are discussed across a range of example studies.

关键词： crystal structure prediction core materials planetary ices hydrous minerals

Coexistence of plastic and partially diffusive phases in a helium-methane compound

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National Science Review 2020年第10期7卷 1540-1547页

作者： Hao Gao Cong Liu andreas hermann Richard J.Needs Chris J.Pickard Hui-Tian Wang Dingyu Xing Jian Sun National Laboratory of Solid State Microstructures School of Physics and Collaborative Innovation Center of Advanced MicrostructuresNanjing University Centre for Science at Extreme Conditions and The School of Physics and Astronomy The University of Edinburgh Theory of Condensed Matter Group Cavendish Laboratory Department of Materials Science & Metallurgy University of Cambridge Advanced Institute for Materials Research Tohoku University

Helium and methane are major components of giant icy planets and are abundant in the universe. However,helium is the most inert element in the periodic table and methane is one of the most hydrophobic molecules, thus whether they can react with each other is of fundamental importance. Here, our crystal structure searches and first-principles calculations predict that a He;CH;compound is stable over a wide range of pressures from 55 to 155 GPa and a HeCH;compound becomes stable around 105 GPa. As nice examples of pure van der Waals crystals, the insertion of helium atoms changes the original packing of pure methane molecules and also largely hinders the polymerization of methane at higher pressures. After analyzing the diffusive properties during the melting of He;CH;at high pressure and high temperature, in addition to a plastic methane phase, we have discovered an unusual phase which exhibits coexistence of diffusive helium and plastic methane. In addition, the range of the diffusive behavior within the helium-methane phase diagram is found to be much narrower compared to that of previously predicted helium-water compounds. This may be due to the weaker van der Waals interactions between methane molecules compared to those in helium-water compounds, and that the helium-methane compound melts more easily.

关键词： crystal structure prediction ab initio molecular dynamics ab initio calculations high pressure and high temperature melting and phase transition collective motion

Stabilization of S_(3)O_(4) at high pressure:implications for the sulfur-excess paradox

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Science Bulletin 2022年第9期67卷 971-976,M0004页

作者： Siyu Liu Pengyue Gao andreas hermann Guochun Yang Jian Lu Yanming Ma Ho-Kwang Mao Yanchao Wang These authors contributed equally to this work.a State Key Laboratory ofSuperhard Materials&International Center of Computational Method and Software College of PhysicsJilin UniversityChangchun 130012China Centre for Science at Extreme Conditions and Scottish Universities Physics Alliance School of Physics and AstronomyThe University of EdinburghEdinburgh EH93FDUK State Key Laboratory of Metastable Materials Science&Technology and Key Laboratory for Microstructural Material Physics of Hebei Province School of ScienceYanshan UniversityQinhuangdao 066004China International Center of Future Science Jilin UniversityChangchun 130012China Center for High Pressure Science and Technology Advanced Research Beijing 100094China

The amount of sulfur in SO2 discharged in volcanic eruptions exceeds that available for degassing from the erupted *** geological conun drum,known as the"sulfur excess",has been the subject of considerable interests but remains an open ***,in a systematic computational investigation of sulfur-oxygen compounds under pressure,a hitherto unknown S_(3)O_(4) compound containing a mixture of sulfur oxidation states+11 and+IV is predicted to be stable at pressures above 79 *** speculate that S_(3)O_(4) may be produced via redox reactions involving subducted S-bearing minerals(e.g.,sulfates and sulfides)with iron and goethite under high-pressure conditions of the deep lower mantle,decomposing to SO2 and S at shallow depths.S_(3)O_(4) may thus be a key intermediate in promoting decomposition of sulfates to release SO2,offering an alter native source of excess sulfur released during explosive *** findings provide a possible resolution of the"excess sulfur degassing"paradox and a viable mechanism for the exchange of S between Earth's surface and the lower mantle in the deep sulfur cycle.

关键词： Crystal structure prediction High-pressure chemistry S-bearing minerals Sulfur cycle Excess sulfur

Prediction of Stable Ruthenium Silicides from First-Principles Calculations: Stoichiometries, Crystal Structures, and Physical Properties

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Prediction of Stable Ruthenium Silicides from First-Principl...

第六届全国计算原子与分子物理学术会议

作者： Chuanzhao Zhang Xiaoyu Kuang Yuanyuan Jin Cheng Lu Dawei Zhou Peifang Li Gang Bao andreas hermann Institute of Atomic and Molecular Physics Sichuan University Department of Physics Nanyang Normal University Beijing Computational Science Research Center College of Physics and Electronic Information Inner Mongolia University for the Nationalities

We present results of an unbiased structure search for stable ruthenium silicide compounds with various stoichiometries, using a recently developed technique that combines particle swarm optimization algorithms with first-principles calculations. Two experimentally observed structures of ruthenium silicides, Ru Si(space group P23) and RuSi(space group Pbcn), are successfully reproduced under ambient pressure conditions. In addition, a stable Ru Si compound with β-Fe Si structure type(space group Cmca) was found. The calculations of the formation enthalpy, elastic constants, and phonon dispersions demonstrate the CmcaRu Si compound is energetically, mechanically, and dynamically stable. The analysis of electronic band structures and densities of state reveals that the Cmca-Ru Si phase is a semiconductor with a direct band gap of 0.480 e V and is stabilized by strong covalent bonding between Ru and neighboring Si atoms. On the basis of the Mulliken overlap population analysis, the Vickers hardness of the Cmca structure Ru Si is estimated to be 28.0 GPa, indicating its ultra-incompressible nature.

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Insights into the geometries, electronic and magnetic properties of neutral and charged palladium clusters

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Insights into the geometries, electronic and magnetic proper...

第六届全国计算原子与分子物理学术会议

作者： Xiaodong Xing andreas hermann Xiaoyu Kuang Meng Ju Cheng Lu Yuanyuan Jin Xinxin Xia George Maroulis Institute of Atomic and Molecular Physics Sichuan University Department of Physics Nanyang Normal University Beijing Computational Science Research Center Department of Chemistry University of Patras

We performed an unbiased structure search for low-lying energetic minima of neutral and charged palladium Pd(n = 2-20, Q = 0, +1 and –1) clusters using CALYPSO method in combination with density functional theory(DFT) calculations. The main candidates for the lowest energy neutral, cationic and anionic clusters are identified, and several new candidate structures for the cationic and anionic ground states are obtained. It is found that the ground state structures of small palladium clusters are more sensitive to the charge states. For the medium size Pd(n = 16-20) clusters, a fcc-like growth behavior is found. The structural transition from bilayer-like structures to cage-like structures is likely to occur at n = 14 for the neutral and cationic clusters. In contrast, for the anionic counterparts, the structural transition occurs at Pd. The photoelectron spectra(PES) of palladium clusters are simulated based on the time-dependent density functional theory(TD-DFT) method and compared with the experimental data. The good agreement between the experimental PES and simulated spectra provides us unequivocal structural information to fully solve the global minimum structures, allowing for new molecular insights into the chemical interactions in the Pd cages.

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Study of the Structural and Electronic Properties of Neutral and Charged Niobium-Doped Silicon Clusters: Niobium Encapsulated in Silicon Cages

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Study of the Structural and Electronic Properties of Neutral...

第六届全国计算原子与分子物理学术会议

作者： Xin-Xin Xia andreas hermann Xiao-Yu Kuang a Yuan-Yuan Jin Cheng Lu Xiao-Dong Xing Institute of Atomic and Molecular Physics Sichuan University Department of Physics Nanyang Normal University Beijing Computational Science Research Center

Emissions of carbon oxides,particularly carbon dioxide(CO

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高压下铅基富氢化合物的结构与物性理论研究

高压下铅基富氢化合物的结构与物性理论研究

第八届“从原子到地球”——高压科学与地球科学研讨会

作者：陈伯乐 Lewis J.Conway 孙伟国邝小渝卢成 andreas hermann 中国地质大学(武汉)数学与物理学院四川大学原子与分子物理研究所爱丁堡大学物理与天文学院

基于晶体结构预测方法结合第一性原理计算,确定了高压下铅基富氢化合物的稳定组分和相应组分的基态结构[1]。在略低于1Mbar的压力范围内,PbH化合物是第一个稳定的富氢化学组分。同时,相对于先前报道的PbH[2]和PbH[3]富氢化合物,我们[1]...

基于晶体结构预测方法结合第一性原理计算,确定了高压下铅基富氢化合物的稳定组分和相应组分的基态结构[1]。在略低于1Mbar的压力范围内,PbH化合物是第一个稳定的富氢化学组分。同时,相对于先前报道的PbH[2]和PbH[3]富氢化合物,我们[1]发现了几个能量更低的新相(PbH-P6mm,PbH-Pmmn,PbH-Fddd),并确定这些新相在2Mbar左右能够稳定存在。为了进一步研究铅基富氢化合物的结构与物性,我们系统的研究了PbH-P6mm相(250GPa),

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