Computer Modeling and Machine Learning in Chemistry and Materials Science: From Properties and Reactions of Small Organic and Inorganic Molecules to the Smart Design of Polymers and Composites by Alexander S. Novikov

Subjects: “…computer modeling…”
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The most relevant human brain regions for functional connectivity: Evidence for a dynamical workspace of binding nodes from whole-brain computational modelling by Deco, G, van Hartevelt, T, Fernandes, H, Stevner, A, Kringelbach, M

“…Here, we use causal whole-brain computational modelling to determine the functional dynamical significance of the rich club and compare this to a new measure of the most functionally relevant brain regions for binding information over time (“dynamical workspace of binding nodes”). …”

Simulation of the effects of extracellular calcium changes leads to a novel computational model of human ventricular action potential with a revised calcium handling by C Bartolucci, E Passini, J Hyttinen, M Paci, S Severi

“…However, most of the human AP computer models available in literature were developed with constant electrolyte concentrations, and fail to simulate physiological changes induced by electrolyte variations. …”

SPINODAL DECOMPOSITION IN FE-CR ALLOYS - EXPERIMENTAL-STUDY AT THE ATOMIC-LEVEL AND COMPARISON WITH COMPUTER-MODELS .2. DEVELOPMENT OF DOMAIN SIZE AND COMPOSITION AMPLITUDE by Hyde, J, Miller, M, Hetherington, M, Cerezo, A, Smith, G, Elliott, C

Computational modelling of mass transport and dynamic simulation of a high pressure polymer electrolyte membrane electrolyser / Abdul Hadi Abdol Rahim@Ibrahim by Abdol Rahim@Ibrahim, Abdul Hadi

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Computer simulation of fir forest dynamics in the Bieszczady Mountains in response to climate change by I. Kozak, V. Menshutkin, M. Jóźwina, G. Potaczała

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Biomass Combustion Modeling Using OpenFOAM: Development of a Simple Computational Model and Study of the Combustion Performance of <i>Lippia origanoides</i> Bagasse by Gabriel Fernando García Sánchez, Jorge Luis Chacón Velasco, David Alfredo Fuentes Díaz, Yesid Javier Rueda-Ordóñez, David Patiño, Juan Jesús Rico, Jairo René Martínez Morales

“…Aiming to contribute to knowledge of the potential of residual biomass for energy generation, this work reports on the implementation of a 2D computational model to study the combustion performance of several solid biomass fuels, and its application in the analysis of <i>Lippia origanoides</i> bagasse combustion. …”
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Computational Modeling of a Small-Scale, Solar Concentrating Device Based on a Fresnel-Lens Collector and a Flat Plate Receiver with Cylindrical Channels by Alexandros Vouros, Emmanouil Mathioulakis, Elias Papanicolaou, Vassilis Belessiotis

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A computational model of the DNA damage-induced IKK/ NF-κB pathway reveals a critical dependence on irradiation dose and PARP-1 by Fabian Konrath, Michael Willenbrock, Dorothea Busse, Claus Scheidereit, Jana Wolf

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Reduced Bone Regeneration in Rats With Type 2 Diabetes Mellitus as a Result of Impaired Stromal Cell and Osteoblast Function—A Computer Modeling Study by Mahdi Jaber, Lorenz C Hofbauer, Christine Hofbauer, Georg N Duda, Sara Checa

“…A previously validated in silico computer modeling approach that was capable of explaining bone regeneration in uneventful conditions of healing was further developed to investigate bone regeneration in T2DM. …”
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A computational model of circRNA-associated diseases based on a graph neural network: prediction and case studies for follow-up experimental validation by Mengting Niu, Chunyu Wang, Zhanguo Zhang, Quan Zou

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Uranium (VI) Adsorbate Structures on Portlandite [Ca(OH)₂] Type Surfaces Determined by Computational Modelling and X-ray Absorption Spectroscopy by Christopher A. Lee, Arjen van Veelen, Katherine Morris, J. Fred W. Mosselmans, Roy A. Wogelius, Neil A. Burton

“…This study combined X-ray Absorption Spectroscopy with computational modelling in order to provide atomic-scale data which improves our understanding of how a critically important radionuclide (U) will be adsorbed onto this phase under conditions relevant to a GDF environment. …”
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Measuring the impact of nonpharmaceutical interventions on the SARS-CoV-2 pandemic at a city level: An agent-based computational modelling study of the City of Natal. by Paulo Henrique Lopes, Liam Wellacott, Leandro de Almeida, Lourdes Milagros Mendoza Villavicencio, André Luiz de Lucena Moreira, Dhiego Souto Andrade, Alyson Matheus de Carvalho Souza, Rislene Katia Ramos de Sousa, Priscila de Souza Silva, Luciana Lima, Michael Lones, José-Dias do Nascimento, Patricia A Vargas, Renan Cipriano Moioli, Wilfredo Blanco Figuerola, César Rennó-Costa

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Focality of the Induced E-Field Is a Contributing Factor in the Choice of TMS Parameters: Evidence from a 3D Computational Model of the Human Brain by Deepika Konakanchi, Amy L. de Jongh Curry, Robert S. Waters, Shalini Narayana

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A neuro-inspired computational model of life-long learning and catastrophic interference, mimicking hippocampus novelty-based dopamine modulation and lateral inhibitory plasticity by Pierangelo Afferni, Federico Cascino-Milani, Andrea Mattera, Gianluca Baldassarre

“…Here, we propose a neuro-inspired firing-rate computational model involving the hippocampus and surrounding areas, that encompasses two key mechanisms possibly underlying this capability. …”
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Measuring the impact of nonpharmaceutical interventions on the SARS-CoV-2 pandemic at a city level: An agent-based computational modelling study of the City of Natal by Paulo Henrique Lopes, Liam Wellacott, Leandro de Almeida, Lourdes Milagros Mendoza Villavicencio, André Luiz de Lucena Moreira, Dhiego Souto Andrade, Alyson Matheus de Carvalho Souza, Rislene Katia Ramos de Sousa, Priscila de Souza Silva, Luciana Lima, Michael Lones, José-Dias do Nascimento, Patricia A. Vargas, Renan Cipriano Moioli, Wilfredo Blanco Figuerola, César Rennó-Costa

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Information Computer Modeling as a Systemic Concept in Constructing a Course of Computer Science at the Level of Basic General Education Based on the Use of Free Software by Michael V. Markushevich, Alexander Yu. Fedosov

Subjects: “…computer modeling…”
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Advanced Prediction of Roadway Broken Rock Zone Based on a Novel Hybrid Soft Computing Model Using Gaussian Process and Particle Swarm Optimization by Zhi Yu, Xiuzhi Shi, Jian Zhou, Rendong Huang, Yonggang Gou

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Computational modeling of molecular dynamics of G41R mutant form of human tyrosyl-tRNA synthetase, assosiated with Charcot-Marie-Tooth neuropathy by O. V. Savytskyi, A. I. Kornelyuk

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More-Than-Human Perspective in Indigenous Cultures: Holistic Systems Informing Computational Models in Architecture, Urban and Landscape Design towards the Post-Anthropocene Epoch by Yannis Zavoleas, Peter R. Stevens, Jenny Johnstone, Marie Davidová

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