Small Polarons in Transition Metal Oxides (English)
- New search for: Reticcioli, Michele
- New search for: Diebold, Ulrike
- New search for: Kresse, Georg
- New search for: Franchini, Cesare
- New search for: Andreoni, Wanda
- New search for: Yip, Sidney
- New search for: Reticcioli, Michele
- New search for: Diebold, Ulrike
- New search for: Kresse, Georg
- New search for: Franchini, Cesare
In:
Handbook of Materials Modeling
: Applications: Current and Emerging Materials
;
Chapter: 52
;
1035-1073
;
2020
- Article/Chapter (Book) / Electronic Resource
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Title:Small Polarons in Transition Metal Oxides
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Contributors:Andreoni, Wanda ( editor ) / Yip, Sidney ( editor ) / Reticcioli, Michele ( author ) / Diebold, Ulrike ( author ) / Kresse, Georg ( author ) / Franchini, Cesare ( author )
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Published in:Handbook of Materials Modeling : Applications: Current and Emerging Materials ; Chapter: 52 ; 1035-1073
-
Publisher:
- New search for: Springer International Publishing
-
Place of publication:Cham
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Publication date:2020-03-31
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Size:39 pages
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ISBN:
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DOI:
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Type of media:Article/Chapter (Book)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents eBook
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 154
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Applications of Materials Modeling and Simulation: An IntroductionAndreoni, Wanda / Yip, Sidney et al. | 2020
- 155
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Plenary Topics: An IntroductionAndreoni, Wanda / Yip, Sidney et al. | 2020
- 18
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The Industrial Impact of Materials ModellingPayne, Mike et al. | 2020
- 20
-
Titania and Its Outstanding Properties: Insights from First Principles CalculationsSelloni, Annabella et al. | 2020
- 19
-
Modeling Disordered and Nanostructured GrapheneYazyev, Oleg V. et al. | 2020
- 21
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Understanding Novel Superconductors with Ab Initio CalculationsBoeri, Lilia et al. | 2020
- 116
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Titanium Alloys: From Properties Prediction to Performance OptimizationXu, Dongsheng S. / Wang, Hao / Zhang, Jinhu H. / Bai, Chunguang G. / Yang, Rui et al. | 2020
- 148
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Quantitative Rheological Model for Granular Materials: The Importance of Particle SizeKamrin, Ken et al. | 2020
- 149
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Mesoscale Mechanisms of Cement Hydration: BNG Model and Particle SimulationsMasoero, Enrico et al. | 2020
- 125
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In Situ AFM Investigations and Fracture Mechanics Modeling of Slow Fracture Propagation in Oxide and Polymer GlassesCiccotti, Matteo / George, Matthieu et al. | 2020
- 150
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Long Time-Scale Atomistic Modeling and Simulation of Deformation and Flow in SolidsFan, Yue / Cao, Penghui et al. | 2020
- 151
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Quantized Dislocations for Functional and Quantum MaterialsLi, Mingda / Pablo-Pedro, Ricardo et al. | 2020
- 143
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Photovoltaics: Advances in First Principles Modeling – OverviewBernardi, Marco / Grossman, Jeffrey C. et al. | 2020
- 23
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Hybrid Halide Perovskites: Fundamental Theory and Materials DesignFilip, Marina R. / Volonakis, George / Giustino, Feliciano et al. | 2020
- 25
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Prototyping Ultrafast Charge Separation by Means of Time-Dependent Density Functional MethodsRozzi, Carlo Andrea / Pittalis, Stefano et al. | 2020
- 144
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Applications of Materials Modeling to Magnetism, Magnetic Materials, and Spintronics: OverviewSanvito, Stefano et al. | 2020
- 108
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Machine Learning and High-Throughput Approaches to MagnetismSanvito, Stefano / Žic, M. / Nelson, J. / Archer, T. / Oses, C. / Curtarolo, S. et al. | 2020
- 113
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Multiferroic and Ferroelectric Rashba SemiconductorsPicozzi, Silvia et al. | 2020
- 104
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Applications of Multi-scale Modeling to Spin Dynamics in Spintronics DevicesHertel, Riccardo et al. | 2020
- 147
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Atomistic Spin DynamicsEvans, Richard F. L. et al. | 2020
- 106
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Ultra-fast Dynamics for Heat-Assisted Magnetic RecordingGreaves, Simon J. et al. | 2020
- 109
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Magnetic Impurities on Surfaces: Kondo and Inelastic ScatteringChoi, Deung-Jang / Lorente, Nicolás et al. | 2020
- 112
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First-Principles Quantum Transport Modeling of Spin-Transfer and Spin-Orbit Torques in Magnetic MultilayersNikolić, Branislav K. / Dolui, Kapildeb / Petrović, Marko D. / Plecháč, Petr / Markussen, Troels / Stokbro, Kurt et al. | 2020
- 142
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Low-dimensional materials at the nanoscale: OverviewChelikowsky, James R. et al. | 2020
- 32
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Interaction of Hydrogen with Graphitic Surfaces, Clean and Doped with Metal ClustersAlonso, Julio A. / López, María J. et al. | 2020
- 34
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Functionalizing Two-Dimensional Materials for Energy ApplicationsHuang, Bing / Wei, Su-Huai et al. | 2020
- 36
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Spins in Semiconductor NanocrystalsDalpian, Gustavo Martini et al. | 2020
- 37
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Excited-State Properties of Thin Silicon NanowiresYang, Li et al. | 2020
- 38
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Interlayer Interactions in Low-Dimensional Layered Hetero-structures: Modeling and ApplicationsHod, Oded et al. | 2020
- 40
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Emergence of Functionalized Properties in Semiconductor NanostructuresChelikowsky, James R. et al. | 2020
- 41
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Electronic Structure of Atomically Precise Graphene NanoribbonsTalirz, Leopold / Pignedoli, Carlo A. et al. | 2020
- 145
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Thermal Transport: OverviewDonadio, Davide et al. | 2020
- 10
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Thermal Transport by First-Principles Anharmonic Lattice DynamicsLindsay, Lucas / Polanco, Carlos A. et al. | 2020
- 11
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On the Kinetic Theory of Thermal Transport in CrystalsCepellotti, Andrea / Marzari, Nicola et al. | 2020
- 12
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Heat Transport in Insulators from Ab Initio Green-Kubo TheoryBaroni, Stefano / Bertossa, Riccardo / Ercole, Loris / Grasselli, Federico / Marcolongo, Aris et al. | 2020
- 15
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Lattice Thermal Boundary ResistanceAntidormi, Aleandro / Colombo, Luciano et al. | 2020
- 14
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Energy Relaxation and Thermal Transport in MoleculesLeitner, David M. et al. | 2020
- 13
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A Statistical Approach of Thermal Transport at Nanoscales: From Solid-State to Biological ApplicationsChalopin, Yann et al. | 2020
- 16
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Thermal Conductivity of Nanostructured Semiconductor AlloysUpadhyaya, Meenakshi / Aksamija, Zlatan et al. | 2020
- 17
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Resonant Thermal Transport in Nanophononic MetamaterialsHussein, Mahmoud I. / Honarvar, Hossein et al. | 2020
- 31
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Modeling of Heat Transport in Polymers and Their NanocompositesKeblinski, Pawel et al. | 2020
- 50
-
Challenges and Opportunities in Modeling Oxides for Energy and Information DevicesYildiz, Bilge / Franchini, Cesare / Yang, Jing et al. | 2020
- 79
-
Defects in Oxides in Electronic DevicesShluger, Alexander et al. | 2020
- 52
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Small Polarons in Transition Metal OxidesReticcioli, Michele / Diebold, Ulrike / Kresse, Georg / Franchini, Cesare et al. | 2020
- 57
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Defect Equilibria and Kinetics in Crystalline Insulating Oxides: Bulk and Hetero-interfacesYoussef, Mostafa / Yang, Jing / Yildiz, Bilge et al. | 2020
- 80
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Oxide Heterostructures from a Realistic Many-Body PerspectiveLechermann, Frank et al. | 2020
- 58
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First-Principles Modeling of Interface Effects in OxidesDemkov, Alexander A. / Fredrickson, Kurt D. / Seo, Hosung / O’Hara, Andrew et al. | 2020
- 51
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Design of New Multiferroic OxidesLu, Xue-Zeng / Rondinelli, James M. et al. | 2020
- 60
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Strain Control of Domain Structures in Ferroelectric Thin Films: Applications of Phase-Field MethodWang, Jian-Jun / Chen, Long-Qing et al. | 2020
- 96
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Battery Electrodes, Electrolytes, and Their InterfacesChu, Iek-Heng / Zhang, Minghao / Ong, Shyue Ping / Meng, Ying Shirley et al. | 2020
- 54
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Transport in Frustrated and Disordered Solid ElectrolytesKozinsky, Boris et al. | 2020
- 132
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Solid Oxide Fuel Cell Materials and InterfacesHess, Franziska / Staykov, Aleksandar T. / Yildiz, Bilge / Kilner, John et al. | 2020
- 1
-
A Decade of Computational Surface CatalysisReuter, Karsten / Metiu, Horia et al. | 2020
- 2
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Energy Trends in Adsorption at SurfacesRaman, Abhinav S. / Vojvodic, Aleksandra et al. | 2020
- 3
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Oxide CatalystsMetiu, Horia / Agarwal, Vishal / Kristoffersen, Henrik H. et al. | 2020
- 4
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Supercell Models of Brønsted and Lewis Sites in ZeolitesLi, Sichi / Schneider, William F. et al. | 2020
- 5
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Microkinetic Modeling of Surface CatalysisWittreich, Gerhard R. / Alexopoulos, Konstantinos / Vlachos, Dionisios G. et al. | 2020
- 6
-
Computational Fluid Dynamics of Catalytic ReactorsHettel, Matthias / Wörner, Martin / Deutschmann, Olaf et al. | 2020
- 7
-
Structure of Electrode-Electrolyte Interfaces, Modeling of Double Layer and Electrode PotentialGroß, Axel et al. | 2020
- 8
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Fundamental Atomic Insight in ElectrocatalysisBagger, Alexander / Castelli, Ivano E. / Hansen, Martin Hangaard / Rossmeisl, Jan et al. | 2020
- 9
-
Electrocatalysis Beyond the Computational Hydrogen ElectrodeOberhofer, Harald et al. | 2020
- 81
-
Multiscale Modeling of Structural Materials: Chemistry and Mechanical PerformanceMartin-Martinez, Francisco J. / Buehler, Markus J. et al. | 2020
- 82
-
Silk-Based Hierarchical Materials for High Mechanical Performance at the Interface of Modeling, Synthesis, and CharacterizationTarakanova, Anna / Ebrahimi, Davoud / Qin, Zhao / Buehler, Markus J. et al. | 2020
- 83
-
Silica Aerogels: A Review of Molecular Dynamics Modelling and Characterization of the Structural, Thermal, and Mechanical PropertiesYeo, Jingjie / Liu, Zishun / Ng, Teng Yong et al. | 2020
- 88
-
Toughening and Strengthening Mechanisms in Bamboo from Atoms to FibersAskarinejad, Sina / Youssefian, Sina / Rahbar, Nima et al. | 2020
- 87
-
Multiscale Modeling of Lignocellulosic BiomassMartin-Martinez, Francisco J. / Dobado, Jose A. / Sanchez-Gonzalez, Angel / Barreiro, Diego López / Buehler, Markus J. et al. | 2020
- 85
-
Simple Asphaltene Thermodynamics, Oilfield Reservoir Evaluation, and Reservoir Fluid GeodynamicsMullins, Oliver C. / Zuo, Julian Y. / Dumont, Hadrien / Mishra, Vinay K. / Chen, Li et al. | 2020
- 84
-
Multiscale Modeling of Cohesive-Frictional Strength Properties in Cementitious MaterialsPalkovic, Steven D. / Büyüköztürk, Oral et al. | 2020
- 126
-
Modeling the Structural Development and the Mechanics of Complex Soft Materials: OverviewGado, Emanuela Del / Pellenq, Roland J. -M. et al. | 2020
- 129
-
Mechanics of Soft Gels: Linear and Nonlinear ResponseBouzid, Mehdi / Del Gado, Emanuela et al. | 2020
- 127
-
Mesoscale Structure and Mechanics of C-S-HIoannidou, Katerina et al. | 2020
- 128
-
Nanoscale Composition-Texture-Property Relation in Calcium-Silicate-HydratesQomi, Mohammad Javad Abdolhosseini / Bauchy, Mathieu / Pellenq, Roland J.-M. et al. | 2020
- 130
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From Microscopic Insight to Constitutive Models: Bridging Length Scales in Soft and Hard MaterialsDel Gado, Emanuela / Martens, Kirsten / Pellenq, Roland J. -M. et al. | 2020
- 42
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Nanomechanics of Materials: OverviewZhu, Ting / Chen, Dengke et al. | 2020
- 43
-
First-Principles Modeling of Intrinsic Materials StrengthOgata, Shigenobu et al. | 2020
- 46
-
Atomistic Simulations of Fracture and Fatigue in Nanotwinned and Amorphous MaterialsLi, Xiaoyan / Zhang, Xuan / Gao, Huajian et al. | 2020
- 45
-
Modelling of Defects and Failure in 2D Materials: Graphene and BeyondSorkin, V. / Pei, Q. X. / Zhang, Y. W. et al. | 2020
- 44
-
Mechanics and Electromechanics of Two-Dimensional Atomic MembranesPark, Harold S. et al. | 2020
- 48
-
Surface Energy and Nanoscale MechanicsMozaffari, Kosar / Yang, Shengyou / Sharma, Pradeep et al. | 2020
- 99
-
Modeling of Glasses: An OverviewOnbaşlı, Mehmet C. / Mauro, John C. et al. | 2020
- 100
-
Mechanical and Compositional Design of High-Strength Corning Gorilla® GlassOnbaşlı, Mehmet C. / Tandia, Adama / Mauro, John C. et al. | 2020
- 103
-
Constitutive Modeling in Metallic Glasses for Predictions and DesignsLi, Weidong et al. | 2020
- 102
-
Fundamentals of Organic-Glass AdhesionGoyal, Sushmit / Park, Hyunhang / Lee, Sung Hoon / McKenzie, Mathew / Rammohan, Aravind / Kim, Hyunbin / Mauro, John C. / Mim, Kyoungmin / Cho, Eunseog / Botu, Venkatesh et al. | 2020
- 101
-
Design and Modeling of High-Strength, High-Transmission Auto Glass with High Sound Transmission LossOnbaşlı, Mehmet C. et al. | 2020
- 152
-
A Decade of Nuclear Materials Modeling: Status and ChallengesMarian, Jaime / Devanathan, Ram et al. | 2020
- 117
-
Density Functional Theory Calculations Applied to Nuclear FuelsAndersson, David et al. | 2020
- 118
-
Interatomic Potentials for Nuclear MaterialsDevanathan, Ram et al. | 2020
- 119
-
Molecular Dynamics Simulations of Non-equilibrium SystemsDjurabekova, Flyura / Nordlund, Kai et al. | 2020
- 120
-
Kinetic Monte Carlo Algorithms for Nuclear Materials ApplicationsBalbuena, J. P. / Caturla, María José / Martínez, Enrique et al. | 2020
- 122
-
Rate Theory of Radiation DamageGhoniem, Nasr M. et al. | 2020
- 121
-
Discrete Dislocation Dynamics Simulations of Irradiation Hardening in Nuclear MaterialsMarian, Jaime / Fitzgerald, Steve / Po, Giacomo et al. | 2020
- 114
-
Mesoscopic Modelling of Irradiation Damage Processes: Bridging Many-Body Mechanics and Thermodynamics in Rate ProcessesWoo, Chung H. et al. | 2020
- 131
-
Multiphysics Modeling of Nuclear MaterialsSpencer, Benjamin / Schwen, Daniel / Hales, Jason et al. | 2020
- 133
-
Phase-Field Modeling of Microstructure Evolution in Nuclear MaterialsAhmed, Karim / El-Azab, Anter et al. | 2020
- 124
-
Thermodynamic Modeling of Nuclear Fuel MaterialsMcMurray, Jacob W. / Besmann, Theodore M. et al. | 2020
- 146
-
Modeling of Radiation Damage in Materials: Best Practices and Future DirectionsNordlund, Kai / Short, Michael P. et al. | 2020
- 115
-
More Efficient and Accurate Simulations of Primary Radiation Damage in Materials with Nanosized Microstructural Features or Ion BeamsLi, Ju / Yang, Yang / Short, Michael P. et al. | 2020
- 135
-
Incorporating Electronic Effects in Molecular Dynamics Simulations of Neutron and Ion-Induced Collision CascadesSand, Andrea E. et al. | 2020
- 136
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Atomistic Kinetic Monte Carlo and Solute EffectsBecquart, Charlotte S. / Mousseau, Normand / Domain, Christophe et al. | 2020
- 137
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DFT-Parameterized Object Kinetic Monte Carlo Simulations of Radiation DamageMartínez, Enrique / Caturla, María José / Marian, Jaime et al. | 2020
- 138
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Rate Theory: Cluster Dynamics, Grouping Methods, and Best PracticesJourdan, Thomas et al. | 2020
- 139
-
Experimental Validation of Models: In Situ TEM for Radiation DamageArakawa, Kazuto / Short, Michael P. et al. | 2020
- 140
-
Modeling Radiation-Induced Segregation and Precipitation: Contributions and Future Perspectives from Artificial Neural NetworksCastin, Nicolas / Malerba, Lorenzo et al. | 2020
- 62
-
Multiscale Modeling of Diseases: OverviewKarniadakis, George E. / Dao, Ming et al. | 2020
- 65
-
Domain Decomposition Methods for Multiscale ModelingBian, Xin / Praprotnik, Matej et al. | 2020
- 64
-
Particle-Based Methods for Mesoscopic Transport ProcessesLi, Zhen / Pan, Wenxiao / Tartakovsky, Alexandre M. et al. | 2020
- 63
-
Continuum- and Particle-Based Modeling of Human Red Blood CellsLi, Xuejin / Lu, Huijie / Peng, Zhangli et al. | 2020
- 68
-
Computational Models of Eukaryotic Cells in Health and DiseaseLykov, Kirill / Pivkin, Igor V. et al. | 2020
- 66
-
Multiscale Modeling of Malaria-Infected Red Blood CellsDasanna, Anil K. / Schwarz, Ulrich S. / Gompper, Gerhard / Fedosov, Dmitry A. et al. | 2020
- 67
-
Multiscale Modeling of Sickle Cell AnemiaLi, Xuejin / Lei, Huan et al. | 2020
- 69
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Multiscale Modeling of Blood Flow-Mediated Platelet ThrombosisYazdani, Alireza / Zhang, Peng / Sheriff, Jawaad / Slepian, Marvin J. / Deng, Yuefan / Bluestein, Danny et al. | 2020
- 98
-
Cluster-Guided Multiscale Lung Modeling via Machine LearningLin, Ching-Long / Choi, Sanghun / Haghighi, Babak / Choi, Jiwoong / Hoffman, Eric A. et al. | 2020
- 153
-
Computational Crystal Structure Prediction: An IntroductionWang, Cai-Zhuang / Wolverton, Christopher et al. | 2020
- 70
-
CALYPSO Method for Structure Prediction and Its Applications to Materials DiscoveryWang, Yanchao / Lv, Jian / Li, Quan / Wang, Hui / Ma, Yanming et al. | 2020
- 73
-
Adaptive Genetic Algorithm for Structure Prediction and Application to Magnetic MaterialsZhao, Xin / Wu, Shunqing / Nguyen, Manh Cuong / Ho, Kai-Ming / Wang, Cai-Zhuang et al. | 2020
- 71
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Multi-objective Optimization as a Tool for Material DesignAllahyari, Zahed / Oganov, Artem R. et al. | 2020
- 77
-
Minima Hopping Method for Predicting Complex Structures and Chemical Reaction PathwaysAmsler, Maximilian et al. | 2020
- 75
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Stochastic Surface Walking Method and Applications to Real MaterialsShang, Cheng / Liu, Zhi-Pan et al. | 2020
- 72
-
First-Principles-Assisted Structure Solution: Leveraging Density Functional Theory to Solve Experimentally Observed Crystal StructuresMichel, Kyle / Meredig, Bryce / Ward, Logan / Wolverton, Christopher et al. | 2020
- 74
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Computational Modeling and the Design of Perovskite Solar CellsYin, Wan-Jian / Gu, Hui-Jun / Gong, Xin-Gao et al. | 2020