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Advanced Theory and Simulations
Number of Followers: 2  
 
  Hybrid Journal Hybrid journal (It can contain Open Access articles)
ISSN (Online) 2513-0390
Published by John Wiley and Sons Homepage  [1763 journals]
  • First‐Principles Study of 3d Transition Metal Atoms Doped Ni13 Cluster
           as Efficient Electrocatalyst for Nitrogen Reduction Reaction

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      Authors: Wei Song; Menghui Xi, Yongliang Guo, Chaozheng He, Ling Fu
      Abstract: Advanced Theory and Simulations, Volume 4, Issue 12, December 2021.
      PubDate: 2021-12-07T04:54:51-08:00
      DOI: 10.1002/adts.202100353
      Issue No: Vol. 4, No. 12 (2021)
       
  • Novel C3B/SiC2 Heterobilayer: Electro‐Optical Properties Induced by
           Different Interlayer Coupling

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      Authors: Huabing Shu
      Abstract: Advanced Theory and Simulations, Volume 4, Issue 12, December 2021.
      PubDate: 2021-12-07T04:54:51-08:00
      DOI: 10.1002/adts.202100275
      Issue No: Vol. 4, No. 12 (2021)
       
  • Parameter Estimation of Fuel Cell Using Chaotic Mayflies Optimization
           Algorithm

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      Authors: Jyoti Gupta; Parag Nijhawan, Souvik Ganguli
      Abstract: Advanced Theory and Simulations, Volume 4, Issue 12, December 2021.
      PubDate: 2021-12-07T04:54:51-08:00
      DOI: 10.1002/adts.202100183
      Issue No: Vol. 4, No. 12 (2021)
       
  • A Localized Planarization Strategy in Hole Mobility Modulation of
           Disordered Triphenylamine‐Based Organic Semiconductors

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      Authors: Zewei Zhang; Yanan Zhu, Yuting Wu, Chongguang Zhao, Hong Meng
      Abstract: Advanced Theory and Simulations, Volume 4, Issue 12, December 2021.
      PubDate: 2021-12-07T04:54:51-08:00
      DOI: 10.1002/adts.202100236
      Issue No: Vol. 4, No. 12 (2021)
       
  • Improving the Sensitivity of SPR Sensors with Au–Ag alloys and 2D
           Materials — a Simulation‐Based Approach

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      Authors: Chandreyee Manas Das; Yan Guo, Lixing Kang, Daniel Puiu Poenar, Jiaqing Xiong, Yogambha Ramaswamy, David Martinez‐Martin, Ken‐Tye Yong
      Abstract: Advanced Theory and Simulations, Volume 4, Issue 12, December 2021.
      PubDate: 2021-12-07T04:54:51-08:00
      DOI: 10.1002/adts.202100292
      Issue No: Vol. 4, No. 12 (2021)
       
  • Masthead (Adv. Theory Simul. 12/2021)

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      Abstract: Advanced Theory and Simulations, Volume 4, Issue 12, December 2021.
      PubDate: 2021-12-07T04:54:51-08:00
      DOI: 10.1002/adts.202170031
      Issue No: Vol. 4, No. 12 (2021)
       
  • A Novel Neural Network Cell Method for Solving Nonlinear Electromagnetic
           Problems (Adv. Theory Simul. 12/2021)

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      Authors: Gaojia Zhu; Longnv Li, Weinong Fu, Ming Xue, Tao Liu, Jianguo Zhu
      Abstract: Advanced Theory and Simulations, Volume 4, Issue 12, December 2021.
      PubDate: 2021-12-07T04:54:51-08:00
      DOI: 10.1002/adts.202170030
      Issue No: Vol. 4, No. 12 (2021)
       
  • A Precisely‐Controlled Multichannel Phononic Crystal Resonant Cavity
           (Adv. Theory Simul. 12/2021)

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      Authors: Xiaopeng Zhang; Zhiyuan Jia, Yangjun Luo, Yaguang Wang, Pai Liu, Zhan Kang
      Abstract: Advanced Theory and Simulations, Volume 4, Issue 12, December 2021.
      PubDate: 2021-12-07T04:54:51-08:00
      DOI: 10.1002/adts.202170029
      Issue No: Vol. 4, No. 12 (2021)
       
  • Nematic Ordering of Anisotropic Nanoparticles in Block Copolymers

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      Authors: Javier Diaz; Marco Pinna, Andrei V. Zvelindovsky, Ignacio Pagonabarraga
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-12-08T04:42:21-08:00
      DOI: 10.1002/adts.202100433
       
  • Inverse Design of Nanoparticles Using Multi‐Target Machine Learning

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      Authors: Sichao Li; Amanda S. Barnard
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-12-07T06:05:06-08:00
      DOI: 10.1002/adts.202100414
       
  • Innovation Quinary and n‐Value toward Fuzzy Logic QCA Cell Design

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      Authors: Reza Akbari‐Hasanjani; Reza Sabbaghi‐Nadooshan
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-12-07T06:04:12-08:00
      DOI: 10.1002/adts.202100304
       
  • Ultrafast Ferroelectric Domain Switching Induced by Nano‐Second
           Strain‐Pulse

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      Authors: Xiaoming Shi; Jing Wang, Xingwang Cheng, Houbing Huang
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-12-07T06:03:52-08:00
      DOI: 10.1002/adts.202100345
       
  • Exploiting Petri Nets for Graphical Modelling of Electromagnetic Pulse
           Switching Operations

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      Authors: Alessandro Ventisei; Alex Yakovlev, Victor Pacheco‐Peña
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-12-07T06:03:21-08:00
      DOI: 10.1002/adts.202100429
       
  • Kinetic Separation of n‐Hexane from 2,2‐Dimethyl Butane in Zeolite Y
           Using the Novel Levi–Blow Method

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      Authors: Shubhadeep Nag; Subramanian Yashonath
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-12-07T06:02:06-08:00
      DOI: 10.1002/adts.202100204
       
  • Classification and Inverse Design of Metasurface Absorber in Visible Band

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      Authors: Xuehua Lu; Wenbin Li, Zhihui Zhu, Yongqiang Hu, Ziyi Tang, Wenpeng Zhang, Ke Liu, Yarong Su, Jie Zheng, Weidong Chen, Mingjun Tang, Zhengwei Xie, Yijia Huang, Ling Li
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-12-07T05:41:26-08:00
      DOI: 10.1002/adts.202100338
       
  • Impacts of Export Restrictions on the Global Personal Protective Equipment
           Trade Network During COVID‐19

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      Authors: Yang Ye; Qingpeng Zhang, Zhidong Cao, Frank Youhua Chen, Houmin Yan, H. Eugene Stanley, Daniel Dajun Zeng
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-12-07T05:41:08-08:00
      DOI: 10.1002/adts.202100352
       
  • Enhanced Terahertz Spectral‐Fingerprint Detection of α‐Lactose Using
           Sub‐Micrometer‐Gap On‐Chip Waveguides

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      Authors: Sae June Park; Rowan S. Parker‐Jervis, John E. Cunningham
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-12-07T05:41:07-08:00
      DOI: 10.1002/adts.202100428
       
  • Four‐Channel Kaleidoscopic Metasurfaces Enabled by a Single‐Layered
           Single‐Cell Quad‐Band Meta‐Atom

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      Authors: Rensheng Xie; Xin Fang, Dajun Zhang, Xiong Wang, Ke Chen, Sensong An, Bowen Zheng, Hualiang Zhang, Yijun Feng, Jun Ding
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-12-07T05:35:11-08:00
      DOI: 10.1002/adts.202100301
       
  • The Potential of Phosphorus Nitride Monolayer for Li–S Battery from the
           Anchoring and Diffusing Perspective: A First‐Principles Study

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      Authors: Xinyi Zheng; Shiru Lin, Dalin Kong, Yadong Wei, Kaijuan Pang, RuiQi Ku, Ngeywo Tolbert Kaner, Xiaodong Xu, Ming Sha, Jinhong Liu, Hongxi Huang, Jianqun Yang, HongYan Shi, Xingji Li, Weiqi Li
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-12-06T10:46:54-08:00
      DOI: 10.1002/adts.202100305
       
  • Modified Embedded‐Atom Method Potentials for the Plasticity and Fracture
           Behaviors of Unary HCP Metals

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      Authors: Shuai Chen; Zachary H. Aitken, Viacheslav Sorkin, Zhi Gen Yu, Zhaoxuan Wu, Yong‐Wei Zhang
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-12-01T12:46:59-08:00
      DOI: 10.1002/adts.202100377
       
  • Efficient Calculation of the Lattice Thermal Conductivity by Atomistic
           Simulations with Ab Initio Accuracy

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      Authors: Joakim Brorsson; Arsalan Hashemi, Zheyong Fan, Erik Fransson, Fredrik Eriksson, Tapio Ala‐Nissila, Arkady V. Krasheninnikov, Hannu‐Pekka Komsa, Paul Erhart
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-27T02:57:38-08:00
      DOI: 10.1002/adts.202100217
       
  • Abnormal Electromechanical Property of Nonlinearly Graded Lead‐Free
           Ferroelectric Thin Films

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      Authors: Le Van Lich; Tinh Quoc Bui, Takahiro Shimada, Takayuki Kitamura, Hue Dang Thi Hong, Trong‐Giang Nguyen, Van‐Hai Dinh
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-26T01:20:52-08:00
      DOI: 10.1002/adts.202100370
       
  • Efficient Helium and Helium Isotopes Separation by Phosphorus Carbide P2C3
           Membrane

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      Authors: Min Li; Lu Wang, Huixia Lei, Yanmei Yang, Yong‐Qiang Li, Mingwen Zhao, Jing Guan, Weifeng Li, Yuanyuan Qu
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-23T12:51:04-08:00
      DOI: 10.1002/adts.202100327
       
  • Modification of the Magnetic and Electronic Properties of the
           Graphene‐Ni(111) Interface via Halogens Intercalation

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      Authors: Yong Zhou; Roman Ovcharenko, Beate Paulus, Yuriy Dedkov, Elena Voloshina
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-23T12:51:02-08:00
      DOI: 10.1002/adts.202100319
       
  • Activating Inert MXenes for Hydrogen Evolution Reaction via Anchored Metal
           Centers

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      Authors: Hassan A. Tahini; Xin Tan, Sean C. Smith
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-23T12:49:41-08:00
      DOI: 10.1002/adts.202100383
       
  • Catalytic Ability Comparison of Five Transition Metal Clusters (Zn, Cu,
           Fe, Ni, and Ru) for Heat‐Induced Graphene Etching by Ab Initio Molecular
           Dynamics Simulations

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      Authors: Jie Bie; Jinlan Wang, Shuang Chen, Wei Fa
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-23T11:36:10-08:00
      DOI: 10.1002/adts.202100380
       
  • When Do We Need Massive Computations to Perform Detailed COVID‐19
           Simulations'

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      Authors: Christopher B. Lutz; Philippe J. Giabbanelli
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-23T09:49:46-08:00
      DOI: 10.1002/adts.202100343
       
  • Device Simulation of Ag2SrSnS4 and Ag2SrSnSe4 Based Thin‐Film Solar
           Cells from Scratch

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      Authors: Ashutosh Srivastava; Susanta Kumar Tripathy, Trupti Ranjan Lenka, Pavol Hvizdos, P. Susthitha Menon, Fen Lin, Armin Gerhard Aberle
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-23T09:48:57-08:00
      DOI: 10.1002/adts.202100208
       
  • Computational Search to Find Efficient Red/Near‐Infrared Emitting
           Organic Molecules Based on Thermally Activated Delayed Fluorescence for
           Organic Light‐Emitting Diodes

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      Authors: Parvin Eskandarian; Hamidreza Fallah, Morteza Hajimahmoodzadeh, Hossein Zabolian
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-23T09:48:44-08:00
      DOI: 10.1002/adts.202100416
       
  • Efficient Method to Catch Adsorption Behavior: Understanding the Effect of
           Sodium Ions on Benzene/Thiophene Adsorption in Na‐FAU

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      Authors: Xinming Zhou; Li Su, Fang Si, Yajun Wang, Tianhao Zhang, Youhe Wang, Chaohe Yang, Hui Fu
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-21T09:46:35-08:00
      DOI: 10.1002/adts.202100368
       
  • Membrane Fouling: Microscopic Insights into the Effects of Surface
           Chemistry and Roughness

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      Authors: Mao Wang; John Wang, Jianwen Jiang
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-20T12:32:21-08:00
      DOI: 10.1002/adts.202100395
       
  • Benchmarking the Computational Costs and Quality of Vibrational Spectra
           from Ab Initio Simulations

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      Authors: Shima Taherivardanjani; Roman Elfgen, Werner Reckien, Estela Suarez, Eva Perlt, Barbara Kirchner
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-20T01:09:52-08:00
      DOI: 10.1002/adts.202100293
       
  • A Thermostat‐Consistent Fully Coupled Molecular Dynamics–Generalized
           Fluctuating Hydrodynamics Model for Non‐Equilibrium Flows

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      Authors: Xinjian Liu; Ivan Korotkin, Zhonghao Rao, Sergey Karabasov
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-20T01:08:30-08:00
      DOI: 10.1002/adts.202100360
       
  • Understanding the CO2/CH4/N2 Separation Performance of Nanoporous
           Amorphous N‐Doped Carbon Combined Hybrid Monte Carlo with Machine
           Learning

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      Authors: Boran Li; Song Wang, Ziqi Tian, Ge Yao, Hui Li, Liang Chen
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-19T01:04:41-08:00
      DOI: 10.1002/adts.202100378
       
  • Density Functional Theory for Polymer Phase Separations Induced by
           Coupling of Chemical Reaction and Elastic Stress

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      Authors: Yutaka Oya; Gota Kikugawa, Tomonaga Okabe, Toshihiro Kawakatsu
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-18T11:56:10-08:00
      DOI: 10.1002/adts.202100385
       
  • On the relation between Pressure and Coupling Potential in Adaptive
           Resolution Simulations of Open Systems in contact with a Reservoir

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      Authors: Abbas Gholami; Rupert Klein, Luigi Delle Site
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-18T11:55:13-08:00
      DOI: 10.1002/adts.202100212
       
  • Controlling Chemical Waves by Transforming Transient Mass Transfer

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      Authors: Zeren Zhang; Liujun Xu, Jiping Huang
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-18T11:27:06-08:00
      DOI: 10.1002/adts.202100375
       
  • Mie Sensing with Neural Networks: Recognition of Nano‐Object Parameters,
           the Invisibility Point, and Restricted Models

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      Authors: Artur Movsesyan; Lucas V. Besteiro, Zhiming Wang, Alexander O. Govorov
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-18T11:20:00-08:00
      DOI: 10.1002/adts.202100369
       
  • A Hybrid Grid‐Based Finite‐Element Approach For 3D Steel
           Casing Forward Modeling

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      Authors: Nian Yu; Lei Gao, Ruiheng Li, Xialan Wu, Enci Wang
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-18T11:19:52-08:00
      DOI: 10.1002/adts.202100398
       
  • Polaron in TiO2 from First‐Principles: A Review

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      Authors: Jeffrey Roshan De Lile; Ashkan Bahadoran, Su Zhou, Jiujun Zhang
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-11T05:05:42-08:00
      DOI: 10.1002/adts.202100244
       
  • Temporal Analysis of Photo‐Thermally Induced Reconfigurability in a 1D
           Gold Grating Filled with a Phase Change Material

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      Authors: Naser Zamani; Ali Hatef, Hamid Nadgaran
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-10T10:06:00-08:00
      DOI: 10.1002/adts.202100240
       
  • Exotic Spintronic Properties of Transition‐Metal Monolayers on
           Graphyne

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      Authors: Xiaoxiong Ren; Junsheng Huang, Ping Li, Yun Zhang, Zhi‐Xin Guo
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-11-09T10:21:12-08:00
      DOI: 10.1002/adts.202100287
       
  • Air Quality Index Prediction Based on an Adaptive Dynamic Particle Swarm
           Optimized Bidirectional Gated Recurrent Neural Network–China Region

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      Authors: Ping Li; Shengwei Wang, Hao Ji, Yulin Zhan, Honghong Li
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-10-28T09:52:53-07:00
      DOI: 10.1002/adts.202100220
       
  • Electric Load Forecasting based on Wavelet Transform and Random Forest

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      Authors: Li‐Ling Peng; Guo‐Feng Fan, Meng Yu, Yu‐Chen Chang, Wei‐Chiang Hong
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-10-27T09:37:58-07:00
      DOI: 10.1002/adts.202100334
       
  • Structural Evolution and Electronic Properties of Intermediate Sized Tin
           (n=33--60) Clusters

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      Authors: Peter L. Rodríguez‐Kessler; Adán R. Rodríguez‐Domínguez, Alvaro Muñoz‐Castro
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-10-25T06:36:15-07:00
      DOI: 10.1002/adts.202100283
       
  • An Intelligent Tunicate Swarm Algorithm Based MPPT Control Strategy for
           Multiple Configurations of PV Systems Under Partial Shading Conditions

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      Authors: Majad Mansoor; Adeel Feroz Mirza, Fei Long, Qiang Ling
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-10-25T06:27:50-07:00
      DOI: 10.1002/adts.202100246
       
  • Model‐Based Investigation of Trap‐Assisted Recombination in
           Photoelectrodes for Water Splitting

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      Authors: Peter Cendula; Anmol Sancheti, Pavel Simon
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-10-22T04:10:47-07:00
      DOI: 10.1002/adts.202100312
       
  • Analytical Model of the Piezoresistive Behavior of Highly Compressible
           Sensors Made of Microporous Nanocomposites

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      Authors: Jianpeng Zhang; Ziya Wang, Zhengchun Peng
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-10-18T07:46:48-07:00
      DOI: 10.1002/adts.202100247
       
  • Simulating Facet‐Dependent Aggregation and Assembly of Mixtures of
           Polyhedral Nanoparticles

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      Authors: George Opletal; Amanda S. Barnard
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-10-17T10:52:49-07:00
      DOI: 10.1002/adts.202100279
       
  • Parametric Analysis of Variable Stator Vane System in Gas Turbines Based
           

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      Authors: Xingyun Jia; Dengji Zhou, Dawen Huang, Wang Xiao, Luyao Xu, Jiarui Hao
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-10-17T10:25:51-07:00
      DOI: 10.1002/adts.202100286
       
  • 3D Porous Metallic Boron Carbide Crystal Structure with Excellent
           Ductility

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      Authors: Kashif Hussain; Imran Muhammad, Wei Wu, Yu Qie, Tariq Mahmood, Qiang Sun
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-10-17T10:24:51-07:00
      DOI: 10.1002/adts.202100325
       
  • Revival Oscillations in a Closed Bromate‐1,4‐Cyclohexanedione‐Acid
           System with Ferroin

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      Authors: Petteri Kettunen; Do Sung Huh, István Szalai, Tomohiko Yamaguchi
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-10-15T01:17:13-07:00
      DOI: 10.1002/adts.202100277
       
  • A Novel Neural Network Cell Method for Solving Nonlinear Electromagnetic
           Problems

    • Free pre-print version: Loading...

      Authors: Gaojia Zhu; Longnv Li, Weinong Fu, Ming Xue, Tao Liu, Jianguo Zhu
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-10-13T02:02:31-07:00
      DOI: 10.1002/adts.202100216
       
  • Magnetic Driven Double Curved Conical Microhelical Robot

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      Authors: Jieqiong Lin; Zhenyan Zhu, Xian Jing, Mingming Lu, Yan Gu
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-10-13T02:02:06-07:00
      DOI: 10.1002/adts.202100189
       
  • A Precisely‐Controlled Multichannel Phononic Crystal Resonant Cavity

    • Free pre-print version: Loading...

      Authors: Xiaopeng Zhang; Zhiyuan Jia, Yangjun Luo, Yaguang Wang, Pai Liu, Zhan Kang
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-10-10T10:43:04-07:00
      DOI: 10.1002/adts.202100250
       
  • Data Science Applied to Carbon Materials: Synthesis, Characterization, and
           Applications

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      Authors: Aaron Morelos‐Gomez; Mauricio Terrones, Morinobu Endo
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-10-08T09:43:00-07:00
      DOI: 10.1002/adts.202100205
       
  • Perovskite La0.3Sr0.7Fe0.7Cr0.3O3−δ Catalysis Raises the Bar:
           

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      Authors: Vicky Fidelsky Kozokaro; Maytal Caspary Toroker
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-08-07T12:22:14-07:00
      DOI: 10.1002/adts.202100173
       
  • Quadrupole Last‐Passage Algorithm for Charge Density on an
           L‐Shaped Conducting Surface

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      Authors: Hoseung Jang; Jongmin Park, Unjong Yu, Chi‐Ok Hwang
      Abstract: Advanced Theory and Simulations, EarlyView.
      PubDate: 2021-08-07T12:20:36-07:00
      DOI: 10.1002/adts.202100180
       
 
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