4,036,947 Hits in 6.5 sec

Formation of selfbound states in a one-dimensional nuclear model—a renormalization group based density functional study

Sandra Kemler, Martin Pospiech, Jens Braun
2016 Journal of Physics G: Nuclear and Particle Physics  
fermions interacting via a general two-body interaction.  ...  In particular, we show how energies of excited states as well as the absolute square of the ground-state wave function can be extracted from the correlation functions within our approach.  ...  Based on Ref.  ... 
doi:10.1088/0954-3899/44/1/015101 fatcat:qqqzrki2orb3pdu76yjlhmylpm

Formation of metallacarboxylic acids through Hieber base reaction. A density functional theory study

Shahbaz Ahmad, Elisabeth A. Berry, Conor H. Boyle, Christopher G. Hudson, Oliver W. Ireland, Emily A. Thompson, Michael Bühl
2019 Journal of Molecular Modeling  
Using density functional theory (B97-D/ECP2/PCM//RI-BP86/ECP1 level), we have studied the effects of ligand variation on OH − uptake by transition-metal carbonyls (Hieber base reaction), i.e., L n M(CO  ...  The viability of this step depends notably on the nature of the co-ligands, and a large span of driving forces is predicted, ranging from ΔG = −144 kJ/mol to +122 kJ/mol.  ...  Solvent effects were included by a polarizable continuum model (PCM) [44, 45] using methanol as a model solvent with selfconsistent reaction field (SCRF) method.  ... 
doi:10.1007/s00894-018-3915-1 fatcat:qacw5bsgnvhk7jihdaanunoq2y

Chitosan-Based Heparan Sulfate Mimetics Promote Epidermal Formation in a Human Organotypic Skin Model

Brooke L. Farrugia, Yaolei Mi, Ha Na Kim, John M. Whitelock, Shenda M. Baker, William P. Wiesmann, Zhe Li, Peter Maitz, Megan S. Lord
2018 Advanced Functional Materials  
The sulfated chitosan-arginine also promoted epithelial cell migration and supported the formation of an expanded epidermis in an organotypic skin model.  ...  Biomimetic materials that replicate biological functions have great promise for use as therapeutics in regenerative medicine applications.  ...  Chitosan-based HS mimetics support extracellular matrix formation in an organotypic model In order to further explore the ability of the chitosan-based HS mimetics to support skin tissue formation, an  ... 
doi:10.1002/adfm.201802818 fatcat:iv5upvffdngvphat7nzvmh4f4m

Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory

Marco Caricato, Benedetta Mennucci, Jacopo Tomasi, Francesca Ingrosso, Roberto Cammi, Stefano Corni, Giovanni Scalmani
2006 Journal of Chemical Physics  
This generalization is based on the use of a complex dielectric permittivity as a function of the frequency, ͑͒.  ...  Phys. 137, 124106 (2012); 10.1063/1.4754508 Modeling the doubly excited state with time-dependent Hartree-Fock and density functional theories In this paper a novel approach to study the formation and  ...  This generalization is based on the use of a complex dielectric permittivity as a function of the frequency, ͑͒.  ... 
doi:10.1063/1.2183309 pmid:16599710 fatcat:3ntzsvdsgbhmfdxkrkftgxfiui

Preventive Effects of the Intestine Function Recovery Decoction, a Traditional Chinese Medicine, on Postoperative Intra-Abdominal Adhesion Formation in a Rat Model

Cancan Zhou, Pengbo Jia, Zhengdong Jiang, Ke Chen, Guanghui Wang, Kang Wang, Guangbing Wei, Xuqi Li
2016 Evidence-Based Complementary and Alternative Medicine  
The results indicate that the IFRD can prevent intra-abdominal adhesion formation in a rat model. These data suggest that the IFRD may be an effective antiadhesion agent.  ...  In the animal model, the caecum wall and parietal peritoneum were abraded to induce intra-abdominal adhesion formation.  ...  Figure 6 : Preventative effects of the intestine function recovery decoction, a traditional Chinese medicine, on postoperative intraabdominal adhesion formation in a rat model.  ... 
doi:10.1155/2016/1621894 pmid:28105058 pmcid:PMC5220493 fatcat:zikd52gvczh37bofkuyfuogyz4

An Agricultural Tri-dimensional Pollution Data Management Platform Based on DNDC Model [chapter]

Lihua Jiang, Wensheng Wang, Xiaorong Yang, Nengfu Xie, Youping Cheng
2011 IFIP Advances in Information and Communication Technology  
The functions of platform are shown in figure 1. Abstract. DNDC is a computer simulation model of carbon and nitrogen biogeochemistry in agro-ecosystems.  ...  Learning from abroad advanced technologies and research methods, we have developed an agricultural tri-dimensional pollution data submission and management platform based on DNDC model.  ...  , data submission item by item or in batch, format conversion from database to DNDC model, storage of DNDC model results, function management mechanism based on role and so on.  ... 
doi:10.1007/978-3-642-18333-1_20 fatcat:krss67wpgzcjved6daxr5p356u

Evolution of the atomic and molecular gas content of galaxies

Gergö Popping, Rachel S. Somerville, Scott C. Trager
2014 Monthly notices of the Royal Astronomical Society  
We adopt two scenarios for the formation of molecules: one pressure-based and one metallicity-based.  ...  We study the evolution of atomic and molecular gas in galaxies in semi-analytic models of galaxy formation that include new modeling of the partitioning of cold gas in galactic discs into atomic, molecular  ...  Figure 15 . 15 The CO(1-0) luminosity function at z = 0 for a pressure-based (left panel) and metallicity-based (right panel) H 2 formation model.  ... 
doi:10.1093/mnras/stu991 fatcat:oyqbbquckbgrzfrrufeuihoxty

H2-based star formation laws in hierarchical models of galaxy formation

Lizhi Xie, Gabriella De Lucia, Michaela Hirschmann, Fabio Fontanot, Anna Zoldan
2017 Monthly notices of the Royal Astronomical Society  
These are important prerequisites for models considering a metallicity dependent efficiency of molecular gas formation.  ...  We analyse the influence of different star formation laws including empirical relations based on the hydro-static pressure of the disk, analytic models, and prescriptions derived from detailed hydro-dynamical  ...  Our model adopts a universal initial mass function (IMF) for star formation, both for quiescent episodes and starbursts.  ... 
doi:10.1093/mnras/stx889 fatcat:7kpukoiz2rh3rcaf4mgqpgwfpy

A Generic Model for Universal Data Storage and Conversion and Its Web Based Prototypical Implementation

Andreas Unterweger, Bernadette Himmelbauer, Simon Kranzer, Peter Ott, Robert Merz, Gerhard Jöchtl
2012 International Journal of Information Technology and Web Engineering  
Furthermore, an Extensible Markup Language (XML) based model to describe data formats is provided which allows specifying programs to convert data represented in existing formats both from and to the proposed  ...  This paper presents a prototypical, Web based data conversion framework and its underlying data representation principles which allow conversions from and to any data format.  ...  Our approach is based on two essential models: a generic data model and an XML model.  ... 
doi:10.4018/jitwe.2012010105 fatcat:tth3d6hirrhu7f5svfpjz3xpk4

Adaptive surrogate model-based fast path planning for spacecraft formation reconfiguration on libration point orbits

Haijun Peng, Wei Wang
2016 Aerospace Science and Technology  
Therefore, the adaptive surrogate model is feasible and cheap for spacecraft formation reconfiguration.  ...  the spacecraft formation.  ...  Reference [7] develops a technique based on generating functions for designing spacecraft formation reconfiguration in Hill three-body dynamics.  ... 
doi:10.1016/j.ast.2016.04.017 fatcat:onre4v62vvaylkh44ucadjuhoe

An improved model for the formation times of dark matter haloes

C. Giocoli, J. Moreno, R. K. Sheth, G. Tormen
2007 Monthly notices of the Royal Astronomical Society  
The standard estimate of this distribution depends on the shape of the conditional mass function--the distribution of progenitor masses of a halo as a function of time.  ...  Our results are useful for models which relate halo structure to halo formation.  ...  In hierarchical models, S(m) is a monotonically decreasing function of mass m.  ... 
doi:10.1111/j.1365-2966.2007.11520.x fatcat:2btbc2y7gnhk5k3uwrddeaxjjy

From Functional to Logical Scenarios: Detailing a Keyword-Based Scenario Description for Execution in a Simulation Environment [article]

Till Menzel, Gerrit Bagschik, Leon Isensee, Andre Schomburg, Markus Maurer
2019 arXiv   pre-print
Scenario-based development and test processes are a promising approach for verifying and validating automated driving functions.  ...  As a first step, the keyword-based description is transformed into a parameter space representation.  ...  As starting point for the process, functional scenarios are used. Each functional scenario is a semantic, keyword-based description and is modeled using the Web Ontology Language.  ... 
arXiv:1905.03989v1 fatcat:uypoaawqkncydm2ce6lqxg4xwi

Probing the Era of Galaxy Formation Via TeV Gamma Ray Absorption by the Near Infrared Extragalactic Background [chapter]

D. Macminn, J. R. Primack
1996 TeV Gamma-Ray Astrophysics  
Galaxy formation has been treated with the Press-Schecter approximation, which expresses the number density of galaxy halos of a given mass as a function of redshift based on the results of N-body simulations  ...  Such models have been created before 8;9;10 with a variety of dierent assumptions, but each has a perhaps oversimplied model of galaxy formation.  ...  This research w as supported by NSF REU funds and a grant from the DOE at UCSC.  ... 
doi:10.1007/978-94-009-0171-1_30 fatcat:ervgcuhpzbc35kjhfg4ztdth3y


Serhii Kozhedub, Maksym Mykytas, Vitalii Ploskyi, Bohdan Yeremenko
2019 EUREKA Physics and Engineering  
But an algorithm of the synthesis of models provides the formation of a knowledge base that will be in further a base of an "internal model" of the intellectual system of supporting decisions making, elaborated  ...  At this stage of the research a function of making decisions as to the real cluster formation is left for experts.  ...  But the algorithm of EABC modeling provides the formation of the knowledge base that will be in further a base of an "internal model" of the intellectual system of supporting making decisions with the  ... 
doi:10.21303/2461-4262.2019.00865 fatcat:7al27atswfbcrcpie2f7llbdiy

A Deep-learning Model for Fast Prediction of Vacancy Formation in Diverse Materials [article]

Kamal Choudhary, Bobby G. Sumpter
2022 arXiv   pre-print
Such GNN-based predictions are considerably faster than density functional theory (DFT) calculations with reasonable accuracy and show the potential that GNNs are able to capture a functional form for  ...  Here, we demonstrate that a graph neural network (GNN) model trained only on perfect materials can also be used to predict vacancy formation energies (E_vac) of defect structures without the need for additional  ...  Interestingly, we found that high vacancy formation energies were favored by lower formation energies In summary, we have developed a diverse dataset of vacancy formation energies using density functional  ... 
arXiv:2205.08366v1 fatcat:e2ygkk47ufeprehi2zvx5z7vhu
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