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SSRN 2024年

作者： Nguyen-Thuy, Trang Tran-Van, Hoan Nguyen-Hoang, Linh Nguyen-Minh, Hoang Phan, Bach Thang Nguyen-The, Toan Kawazoe, Yoshiyuki Faculty of physics University of Science Vietnam National University – Hanoi Hanoi Viet Nam School of engineering physics Hanoi University of Technology Hanoi Viet Nam Center for Innovative Materials and Architectures Vietnam National University Ho Chi Minh City Ho Chi Minh City Viet Nam Vietnam National University HoChiMinh City Viet Nam Key Laboratory for Multiscale Simulation of Complex Systems University of Science Vietnam National University – Hanoi Hanoi Viet Nam New Industry Creation Hatchery Center Tohoku University Sendai980-8579 Japan Department of Physics and Nanotechnology SRM Institute of Science and Technology Tamil Nadu Kattankulathur603203 India School of Physics Institute of Science Suranaree University of Technology 111 University Avenue Nakhon Ratchasima30000 Thailand

Using DFT calculations, we investigate hydrogen sorption on open copper sites in various ligand coordinations of metal-organic frameworks (MOFs), including the triangle coordination T(CuL3) in MFU-4l, the linear coordination L(CuL2) in NU2100 and the paddlewheel coordination P(CuL4)2 in HKUST-1. By examining the ligand field splitting of d states and spd hybridizations in copper, we reveal the electronic mechanisms influencing hydrogen sorption performance. Despite Cu+ oxidization state which is expected to facilitate strong Kubas interaction with hydrogen molecules, the vacant s-p-dz2 hybrid orbitals of the open copper site in the L(CuL2) coordination are unsuitable for overlapping with the H2 s bonding orbital, preventing hydrogen adsorption. In contrast, the T(CuL3) and P(CuL4)2 coordinations enable hydrogen adsorption by inducing suitable hydrid orbitals. The vacant Cu s-p-dz2 hybrid orbitals in these cases can overlap with the H2 s bonding orbital to facilitate electron forward donation, forming bonding states between the Cu s-p-dz2 and H2 s bonding orbitals. The occupied Cu s-p-dxz/yz and s-p-dx2-y2 hybrid orbitals in the case of T(CuL3) promote the electron back donation to the H2 s* antibonding orbital, leading to the formation of bonding states. Conversely, in P(CuL4)2 coordination, the absence of such hybridization results in the lack of electron back donation. The complete Kubas interaction with both forward and back electron donations is responsible for a higher adsorption energy of 37.6 kJ/mol in the case of T(CuL3) than the value of 10.6 kJ/mol in the P(CuL4)2 coordination. © 2024, The Authors. All rights reserved.

关键词： Electronic structure

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25th Annual Computational Neuroscience Meeting CNS-2016, Seogwipo City, South Korea, July 2-7, 2016 Abstracts

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BMC NEUROscience 2016年第1期17卷 1-112页

作者： [Anonymous] Computational Neurobiology Laboratory The Salk Institute for Biological Studies San Diego USA UNIC CNRS Gif sur Yvette France The European Institute for Theoretical Neuroscience (EITN) Paris France ATR Computational Neuroscience Laboratories Kyoto Japan Krembil Research Institute University Health Network Toronto Canada Department of Physiology University of Toronto Toronto Canada Department of Medicine (Neurology) University of Toronto Toronto Canada Department of Physics University of New Hampshire Durham USA Department of Neurophysiology Nencki Institute of Experimental Biology Warsaw Poland Department of Theory Wigner Research Centre for Physics of the Hungarian Academy of Sciences Budapest Hungary Department of Mathematical Sciences KAIST Daejoen Republic of Korea Department of Mathematics University of Houston Houston USA Department of Biochemistry & Cell Biology and Institute of Biosciences and Bioengineering Rice University Houston USA Department of Biology and Biochemistry University of Houston Houston USA Grupo de Neurocomputación Biológica Dpto. de Ingeniería Informática Escuela Politécnica Superior Universidad Autónoma de Madrid Madrid Spain Department of Biological Sciences University of Southern California Los Angeles USA Center for Neuroscience Korea Institute of Science and Technology Seoul South Korea Department of Neurology Albert Einstein College of Medicine Bronx USA Center for Neuroscience KIST Seoul South Korea Department of Neuroscience University of Science and Technology Daejon South Korea Systems Neuroscience Group QIMR Berghofer Medical Research Institute Herston Australia Department of Psychology Yonsei University Seoul South Korea Department of Psychiatry Kyung Hee University Hospital at Gangdong Seoul South Korea Department of Psychiatry Veterans Administration Boston Healthcare System and Harvard Medical School Brockton USA Department of Electrical and Electronic Engineering The University of Melbourne Parkvil

A1 Functional advantages of cell-type heterogeneity in neural circuits Tatyana O. Sharpee A2 Mesoscopic modeling of propagating waves in visual cortex Alain Destexhe A3 Dynamics and biomarkers of mental disorders Mitsuo Kawato F1 Precise recruitment of spiking output at theta frequencies requires dendritic h-channels in multi-compartment models of oriens-lacunosum/moleculare hippocampal interneurons Vladislav Sekulić, Frances K. Skinner F2 Kernel methods in reconstruction of current sources from extracellular potentials for single cells and the whole brains Daniel K. Wójcik, Chaitanya Chintaluri, Dorottya Cserpán, Zoltán Somogyvári F3 The synchronized periods depend on intracellular transcriptional repression mechanisms in circadian clocks. Jae Kyoung Kim, Zachary P. Kilpatrick, Matthew R. Bennett, Kresimir Josić O1 Assessing irregularity and coordination of spiking-bursting rhythms in central pattern generators Irene Elices, David Arroyo, Rafael Levi, Francisco B. Rodriguez, Pablo Varona O2 Regulation of top-down processing by cortically-projecting parvalbumin positive neurons in basal forebrain Eunjin Hwang, Bowon Kim, Hio-Been Han, Tae Kim, James T. McKenna, Ritchie E. Brown, Robert W. McCarley, Jee Hyun Choi O3 Modeling auditory stream segregation, build-up and bistability James Rankin, Pamela Osborn Popp, John Rinzel O4 Strong competition between tonotopic neural ensembles explains pitch-related dynamics of auditory cortex evoked fields Alejandro Tabas, André Rupp, Emili Balaguer-Ballester O5 A simple model of retinal response to multi-electrode stimulation Matias I. Maturana, David B. Grayden, Shaun L. Cloherty, Tatiana Kameneva, Michael R. Ibbotson, Hamish Meffin O6 Noise correlations in V4 area correlate with behavioral performance in visual discrimination task Veronika Koren, Timm Lochmann, Valentin Dragoi, Klaus Obermayer O7 Input-location dependent gain modulation in cerebellar nucleus neurons Maria Psarrou, Maria Schilstra, Neil Davey, Benjamin Torben-Ni

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Grand−canonical Monte−Carlo simulation of DNA condensation in equilibrium with a salt mixture containing 2:2 salt

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Journal of Physics: Conference Series 2017年第1期865卷

作者： Nguyen V Duc Toan T Nguyen Faculty of Physics VNU University of Science Vietnam National University 334 Nguyen Trai Street Thanh Xuan Hanoi Vietnam VNU Key Laboratory for Multiscale Simulation of Complex Systems Vietnam National University 334 Nguyen Trai Street Thanh Xuan Hanoi Vietnam School of Physics Georgia Institute of Technology 837 State Street Atlanta Georgia 30332-0430 USA

The Grand–canonical Monte–Carlo simulation method is used to simulate DNA hexagonal condensate in the presence of a mixture of 1:1, 2:1, 2:2 salts using the primitive ion model. Previous results show that DNA can be condensed by divalent counterions in restricted environment, such as inside viruses. In this work, we study the effects of divalent co-ions on condensation of DNA by divalent counterions. It is shown that divalent co–ions lead to weaker DNA condensation free energy and DNA de–condensation at smaller counterions concentration.

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The 2024 Motile Active Matter Roadmap

arXiv

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arXiv 2024年

作者： Gompper, Gerhard Stone, Howard A. Kurzthaler, Christina Saintillan, David Peruani, Fernado Fedosov, Dmitry A. Auth, Thorsten Cottin-Bizonne, Cecile Ybert, Christophe Clément, Eric Darnige, Thierry Lindner, Anke Goldstein, Raymond E. Liebchen, Benno Binysh, Jack Souslov, Anton Isa, Lucio di Leonardo, Roberto Frangipane, Giacomo Gu, Hongri Nelson, Bradley J. Brauns, Fridtjof Marchetti, M. Cristina Cichos, Frank Heuthe, Veit-Lorenz Bechinger, Clemens Korman, Amos Feinerman, Ofer Cavagna, Andrea Giardina, Irene Jeckel, Hannah Drescher, Knut Theoretical Physics of Living Matter Institute for Advanced Simulation Forschungszentrum Jülich Jülich Germany Princeton University Department of Mechanical and Aerospace Engineering PrincetonNJ United States Max Planck Institute for the Physics of Complex Systems Center for Systems Biology Dresden Cluster of Excellence Physics of Life TU Dresden Dresden Germany University of California San Diego United States CY Cergy Paris University France Université de Lyon Université Claude Bernard Lyon 1 CNRS Institut Lumière Matière Villeurbanne France Laboratoire PMMH-ESPCI UMR 7636 CNRS-PSL-Research University Sorbonne Université Université Paris Cité Paris France Institut Universitaire de France Paris France Department of Applied Mathematics and Theoretical Physics University of Cambridge Cambridge United Kingdom Technische Universität Darmstadt Darmstadt64289 Germany Institute of Physics Universiteit van Amsterdam Science Park 904 Amsterdam1098 XH Netherlands T.C.M. Group Cavendish Laboratory University of Cambridge CambridgeCB3 0HE United Kingdom Laboratory for Soft Materials and Interfaces Department of Materials ETH Zurich Zurich8093 Switzerland Dipartimento di Fisica Sapienza Università di Roma Italy Department of Physics University of Konstanz Konstanz Germany Institute of Robotics and Intelligent Systems ETH Zürich Zurich Switzerland Kavli Institute for Theoretical Physics University of California Santa BarbaraCA93106 United States Department of Physics University of California Santa BarbaraCA93106 United States Molecular Nanophotonics Leipzig University Leipzig04013 Germany UMI FILOFOCS Israel Department of Physics of Complex Systems Weizmann Institute of Science Israel Rome Italy Dipartimento di Fisica Sapienza Università di Roma INFN Unità di Roma 1 Rome Italy Department of Biology and Biological Engineering California Institute of Technology Pasadena91125 United States Biozentrum University of Basel Basel4056 Switzerl

Activity and autonomous motion are fundamental aspects of many living and engineering systems. Here, the scale of biological agents covers a wide range, from nanomotors, cytoskeleton, and cells, to insects, fish, birds, and people. Inspired by biological active systems, various types of autonomous synthetic nano- and micromachines have been designed, which provide the basis for multifunctional, highly responsive, intelligent active materials. A major challenge for understanding and designing active matter is their inherent non-equilibrium nature due to persistent energy consumption, which invalidates equilibrium concepts such as free energy, detailed balance, and time-reversal symmetry. Furthermore, interactions in ensembles of active agents are often non-additive and non-reciprocal. An important aspect of biological agents is their ability to sense the environment, process this information, and adjust their motion accordingly. It is an important goal for the engineering of microrobotic systems to achieve similar functionality. With many fundamental properties of motile active matter now reasonably well understood and under control, the ground is prepared for the study of physical aspects and mechanisms of motion in complex environments, of the behavior of systems with new physical features like chirality, of the development of novel micromachines and microbots, of the emergent collective behavior and swarming of intelligent self-propelled particles, and of particular features of microbial systems. The vast complexity of phenomena and mechanisms involved in the self-organization and dynamics of motile active matter poses major challenges, which can only be addressed by a truly interdisciplinary effort involving scientists from biology, chemistry, ecology, engineering, mathematics, and physics. The 2024 motile active matter roadmap of Journal of Physics: Condensed Matter reviews the current state of the art of the field and provides guidance for further progress in t

关键词： Microrobots

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Correction: Impact of ligand fields on Kubas interaction of open copper sites in MOFs with hydrogen molecules: an electronic structural insight

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RSC advances 2024年第44期14卷 32471页

作者： Trang Thuy Nguyen Hoan Van Tran Linh Hoang Nguyen Hoang Minh Nguyen Thang Bach Phan Toan Nguyen-The Yoshiyuki Kawazoe Faculty of Physics University of Science Vietnam National University Hanoi Vietnam nguyenthuytrang@hus.edu.vn. Key Laboratory for Multiscale Simulation of Complex Systems University of Science Vietnam National University Hanoi Vietnam. School of Engineering Physics Hanoi University of Science and Technology Hanoi Vietnam. Center for Innovative Materials and Architectures Vietnam National University Ho Chi Minh City Vietnam. Vietnam National University Ho Chi Minh City Vietnam. New Industry Creation Hatchery Center Tohoku University Sendai 980-8579 Japan. Department of Physics and Nanotechnology SRM Institute of Science and Technology Kattankulathur 603203 Tamilnadu India. School of Physics Institute of Science Suranaree University of Technology 111 University Avenue Nakhon Ratchasima 30000 Thailand.

[This corrects the article DOI: 10.1039/D4RA03946G.].

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26th Annual Computational Neuroscience Meeting (CNS*2017) of the Organization for Computational Neuroscience Antwerp, Belgium, July 15-20, 2017

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BMC NEUROscience 2017年第SUPPL 1期18卷 59-59页

作者： [Anonymous] Indiana University Purdue University Indianapolis Indianapolis IN 46032 USA Stark Neurosciences Research Institute Indiana University School of Medicine Indianapolis IN 46032 USA Department of Mathematics East Carolina University Greenville NC 27858 USA Jülich Supercomputing Centre Forschungszentrum Jülich 52425 Jülich Germany Future Systems Swiss National Supercomputing Centre 8092 Zurich Switzerland User Engagement and Support Swiss National Supercomputing Centre 6900 Lugano Switzerland Institut de Neurosciences des Systèmes Aix Marseille Univ 13005 Marseille France Simulation Lab Neuroscience Forschungszentrum Jülich Jülich Germany Department of Experimental Psychology Ghent University 9000 Ghent Belgium Donders Center for Cognitive Neuroimaging Radboud University 6525HR Nijmegen The Netherlands Department of Electrical Computer and Energy Engineering University of Colorado Boulder CO 80309 USA Department of Neurosurgery Johns Hopkins School of Medicine Baltimore MD 21287 USA Department of Neurology Johns Hopkins School of Medicine Baltimore MD 21287 USA Department of Otolaryngology Johns Hopkins School of Medicine Baltimore MD 21287 USA INSERM U968 Paris France Sorbonne Universités UPMC University Paris 06 UMR_S 968 Institut de la Vision Paris France CNRS UMR_7210 Paris France Department of Computer Architecture and Technology University of Granada (CITIC) Granada Spain Sorbonne Universités UPMC Univ Paris 06 INSERM CNRS Institut de la Vision Paris France Department of Adaptive Machine Systems Osaka University Osaka Japan Department of Computer Science University of Cergy-Pontoise Cergy-Pontoise France Department of Physics and Astronomy College of Charleston Charleston SC 29424 USA School of Physics Faculty of Science University of Sydney Sydney NSW 2006 Australia Center of Excellence for Integrative Brain Function Australian Research Council Sydney Australia Max Planck Institute for Human Cognitive and Brain Sciences Saxony Lei

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26th Annual Computational Neuroscience Meeting (CNS*2017): Part 3 Antwerp, Belgium. 15-20 July 2017 Abstracts

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BMC NEUROscience 2017年第SUPPL 1期18卷 95-176页

作者： [Anonymous] Department of Neuroscience Yale University New Haven CT 06520 USA Department Physiology & Pharmacology SUNY Downstate Brooklyn NY 11203 USA NYU School of Engineering 6 MetroTech Center Brooklyn NY 11201 USA Departament de Matemàtica Aplicada Universitat Politècnica de Catalunya Barcelona 08028 Spain Institut de Neurobiologie de la Méditerrannée (INMED) INSERM UMR901 Aix-Marseille Univ Marseille France Center of Neural Science New York University New York NY USA Aix-Marseille Univ INSERM INS Inst Neurosci Syst Marseille France Laboratoire de Physique Théorique et Modélisation CNRS UMR 8089 Université de Cergy-Pontoise 95300 Cergy-Pontoise Cedex France Department of Mathematics and Computer Science ENSAT Abdelmalek Essaadi’s University Tangier Morocco Laboratory of Natural Computation Department of Information and Electrical Engineering and Applied Mathematics University of Salerno 84084 Fisciano SA Italy Department of Medicine University of Salerno 84083 Lancusi SA Italy Dipartimento di Fisica Università degli Studi Aldo Moro Bari and INFN Sezione Di Bari Italy Data Analysis Department Ghent University Ghent Belgium Coma Science Group University of Liège Liège Belgium Cruces Hospital and Ikerbasque Research Center Bilbao Spain BIOtech Department of Industrial Engineering University of Trento and IRCS-PAT FBK 38010 Trento Italy Department of Data Analysis Ghent University Ghent 9000 Belgium The Wellcome Trust Centre for Neuroimaging University College London London WC1N 3BG UK Department of Electronic Engineering NED University of Engineering and Technology Karachi Pakistan Blue Brain Project École Polytechnique Fédérale de Lausanne Lausanne Switzerland Departement of Mathematics Swansea University Swansea Wales UK Laboratory for Topology and Neuroscience at the Brain Mind Institute École polytechnique fédérale de Lausanne Lausanne Switzerland Institute of Mathematics University of Aberdeen Aberdeen Scotland UK Department of Integrativ

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