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Theoretical Exploration of Si7X (X = Ge, Sn): Bridging Structural and Energy-Related Applications Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-17
Kada Bougherara, Abdelkader Bouhelal, Souraya Goumri-Said, Mohammed Benali Kanoun -
Modeling the Diffusion Coefficient of Charge Carriers in Metal Ion Batteries using the Randles-Sevcik Equation Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-17
Eman I. Abd El-Latif, Mesfin Abayneh Kebede, Karthick Sekar, Talaat A. Hameed, Ibrahim S. Yahia, Hongcai Gao, Eslam Sheha -
Novel Estimation of Nanofiber Diameter from SEM Images Using Deep Feature Embeddings and Machine Learning Models Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-17
Aan Priyanto, Eka Sentia Ayu Listari, Kamilah Nada Maisa, Dian Ahmad Hapidin, Khairurrijal Khairurrijal -
Advanced Computational Study on 144 Combinations of ETL & HTL Layers for High-Performance Cs₂TeI₆ Solar Cells Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-17
Manasvi Raj, Aryan Raj, Aditya Kishor, Aditya Kushwaha, Neeraj Goel -
Can Pb‐Free Halide Perovskites be Realized by Incorporating the Neutral or Anionic Molecule? Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-16
Yuanmao Hu, Shuai Zhao, Lin Chen -
Theoretical Studies on the Structure and Properties of Bisubstituted Derivatives of Curcumin Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-16
Buwei Tian, Xiaoyu Li, Min Zhang -
First Principles Calculations of Structural, Phonon, Mechanical, Optoelectronic, Photovoltaic, Thermoelectric and Thermodynamic Properties of Inorganic Novel Cubic Halide Perovskites Ca3AsX3 (X = Br, I) a DFT Study Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-16
M. Kmichou, Rachid Masrour -
Issue Information (Adv. Theory Simul. 4/2025) Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-11
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Shifting the Selectivity of Perethylated Pillar[5]arene through Functionalization toward the Separation of Isomers of Ethyltoluene – A DFT and Molecular Dynamics Study Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-11
Sam Sushima M, Rajadurai Vijay Solomon -
First‐Principles Study on the Effect of Trace Elements on the Diffusion of C Atoms in Fe‐Si Alloy Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-09
Cunwang Li, Haibin Cai, Cuijiao Ding, Fuyong Su -
Analytical Description of Nanowires: Morphing Wurtzite Structure Cross Sections to Match Arbitrary Convex Shapes Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-08
Dirk König, Sean C. Smith -
FEM‐Assisted Deep Learning for Object Recognition in Wearable Smart Gloves Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-08
Yan Zhang, Md All Amin Newton, Hong Xie, Mark J. Lake -
Modeling n$n$‐Type GaAs/AlGaAs Double Quantum Well Properties with Schrödinger‐Poisson Equations Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-08
M. Jaouane, A. Ed‐Dahmouny, H. M. Althib, R. Arraoui, A. Fakkahi, H. Azmi, K. El‐Bakkari, H. El‐Ghazi, S. Saadaoui, A. Sali -
Electronic and Magnetic Properties of Ga, As/Br and Partial‐Hydrogenation Doped Stanene: First‐Principles Calculations Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-07
Emmanuel Annan‐Noonoo, David K. Peprah, Henry Martin, Linus K. Labik, Michael E. K. Donkor, Akyana Britwum, Abu Yaya, Van W. Elloh, Eric K. K. Abavare -
DFT Study of the Possible Mechanisms for Synthesizing α‐Cyanophosphonates from β‐Nitrostyrenes Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-05
Hossein Tavakol, Sima shamsaddinimotlagh, Arash Kazemi, Min Shi -
FMint: Bridging Human Designed and Data Pretrained Models for Differential Equation Foundation Model for Dynamical Simulation Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-05
Zezheng Song, Jiaxin Yuan, Haizhao Yang -
Thermoelectric and Optical Properties of HfSi2N4 and HfGe2N4: A First-Principles Investigation Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-03
Chayan Das, Abhishek, Dibyajyoti Saikia, Appala Naidu Gandi, Satyajit Sahu -
Computational Exploration of Innovative Lead‐Free DPs X2CdZnCl6 (X = Na and K) DFT Analysis of Optoelectronic, Mechanical and Thermoelectric Performance Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-04
Sonia Chebouki, Ouarda Nemiri, Faycal Oumelaz, Djamel Boudjaadar, Akila Boumaza, Rabab Benredouane, Şule Uğur, A. K. Kushwaha, Gökay Uğur -
Insights into the Dynamics and Binding Mechanisms of the Alkhumra Virus NS2B/NS3 Protease: A Molecular Dynamics Study Adv. Theory Simul. (IF 2.9) Pub Date : 2025-04-01
Jurica Novak, Shivananda Kandagalla, Ramesh Sistla -
Genetic Algorithm to Obtain Accurate Force Constants in Graphene Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-30
Wenjing Liu, Jinrong Xu, Shulei Gong, Wenrui Huang, Jiahui Hao, Jiangying Yu, Kai Huang, Ying Wang -
Machine Learning‐Based Optimization and Performance Enhancement of CH3NH3SnBr3 Perovskite Solar Cells with Different Charge Transport Materials Using SCAPS‐1D and wxAMPS Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-27
Asadul Islam Shimul, M. A. Khan, Abu Rayhan, Avijit Ghosh -
A COMSOL‐Based Study of the Electrical Transport Properties of Al/α$\alpha$‐Al2O3${\rm Al}_{2}{\rm O} _{3}$/Al Josephson Junctions Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-23
Jianing Liu, Yingying Li, Junling Qiu, Xuefei Feng, Kaizhe Fan -
Entropy Generation and Thermal Performance Analysis of MHD Ternary Hybrid Nanofluid Jeffery–Hamel Flow Under Heat Generation/Absorption Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-23
Dhahri Hacen, Mhimid Abdallah, Aamir Ali, Kezzar Mohamed, Sari Mohamed Rafik, Sahar Ahmed Idris, Ibrahim Mahariq -
Analysis of Electronic Structure and Binding Energy in Five‐Electron GaAs/AlxGa1‐xAs Quantum Dots Under Penetrable Confinement Potential Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-23
Yusuf Yakar, Bekir Çakır, Ayhan Özmen -
Wave Propagation Approaches for Design Optimization of Asymmetric Double‐Layer Gold Gratings: Logic‐ and Learning‐Based Perspectives Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-23
Ryuna Kang, Jehwan Hwang, Jun Oh Kim, Zahyun Ku, Yunsang Kwak -
Heterogeneity in Silk Piezoelectricity Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-19
Seçkin D. Günay -
Performing of Spin‐Dependent Diodes in Co‐Doped SiC Bilayer by Fully Epitaxial Magnetic Tunnel Junctions Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-14
Xingkun Liang, Zhengxin Yan, Juntao Kong, Zehua Zhao, Jinghua Zhao, Yu Wang, Chen Qi, Zhaoqi Wang -
Exploration of Half‐Cycle Length of Converging Circular Wavy Duct with Diverging‐Outlet: Turbulent Water Dynamics Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-13
I. L. Animasaun, Taseer Muhammad, Se‐Jin Yook -
Unveiling the Potential of Ba2Zn5As6 and Ba2Zn5Sb6: A Comprehensive DFT Study Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-13
Haci Ozisik, Messaoud Caid, Engin Deligoz, Djamel Rached, Youcef Rached -
Enhancing Demand Response Scheduling in Smart Grids With Integrated Renewable Energy Sources PV and Wind Systems Using Hybrid Epistemic Neural Networks—Clouded Leopard Optimization Algorithm Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-13
M. Ayyakrishnan, M. Lakshmanan, Srinivasan S, G. G. Raja Sekhar -
Dynamical Analysis of Breast Cancer Progression with Noise Effects and Impulsive Therapeutic Interventions Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-13
Fathima Nasrin Shajahan, Rajivganthi Chinnathambi -
Hydration Pattern of Ionic Liquids in the Stabilization of Insulin Dimer: A Computational Perspective (Adv. Theory Simul. 3/2025) Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-12
Gopal Hema, Nallasivam Giri Lakshman, Kandhan Palanisamy, Muthuramalingam Prakash -
The Frequency‐Domain Lattice Boltzmann Method (FreqD‐LBM): A Versatile Tool to Predict the QCM Response Induced by Structured Samples Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-12
Diethelm Johannsmann, Paul Häusner, Arne Langhoff, Christian Leppin, Ilya Reviakine, Viktor Vanoppen -
Fractional Insights in Tumor Modeling: An Interactive Study Between Tumor Carcinogenesis and Macrophage Activation Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-12
Parvaiz Ahmad Naik, Bijal M Yeolekar, Sania Qureshi, Mehmet Yavuz, Zhengxin Huang, Mahesh Yeolekar -
Impact of Electro‐Magnets on Enhanced Hall‐Effect Amplifier Nanoscale Device (HAND) – Part 2: Optimization Review Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-12
Raz Mottes, Elior Haffner, Daniel Netanyahu, Avi Karsenty -
Issue Information (Adv. Theory Simul. 3/2025) Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-12
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A Theoretical Investigation on Pt(II) Complexes Consisting of 4‐phenyl‐1,2,3‐triazole With Variant Linker Groups: Electronic Structures, Spectral Characters and Luminescence Mechanism Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-12
Dongting Huang, Pingjun Zhang, Jiannan Qin, Jingjie Tang, Fei Meng -
Modeling Metal‐Halide Perovskite Thin Film: Deterministic Voronoi Diagrams Based on Stochastic Correlated Nuclei Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-12
Zhiyun Zeng, Jintian Pan, Quanqi Cheng, Yang Liu, Qing Song, Yue Wang, Zhen Yang, Deli Li, Yonghua Chen -
Entropy Generation Optimization for Casson Hybrid Nanofluid Flow Along a Curved Surface With Bioconvection Mechanism and Exothermic/Endothermic Catalytic Reaction Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-12
Anup Kumar, Bhupendra K. Sharma, Madhu Sharma, Bandar Almohsen, Ioannis E. Sarris -
Research on Photovoltaic Power Prediction Method Based on Dynamic Similar Selection and Bidirectional Gated Recurrent Unit Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-12
Qinghong Wang, Longhao Li -
Magnetoelectric Effect in Piezopolymer Composites with a Weakly‐Magnetostrictive Filler: The Contribution of Torsional Stresses Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-12
Oleg V. Stolbov, Yuriy L. Raikher -
A Meta‐Model for The Design of Soft Pneumatic Actuators Using Neural Networks and Finite Element Analysis Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-12
Philip Frederik Ligthart, Martin Philip Venter -
A Simulation Investigation on the Influence of the Small Radius Curved Track on Contact Characteristics Within Axle‐Box Bearings of Urban Rail Vehicles Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-11
Wentao Zhao, Jianming Ding, Qingsong Zhang, Xia He, Weiwei Liu -
A Theoretical Investigation on Coupled Mass‐charge Transport in a Binary Fluid Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-11
Antonio Cappai, Daniele Loi, Claudio Melis, Luciano Colombo -
Reconfigurable Metasurface for Enhanced Imaging and Image Denoising Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-11
Sandeep Kumar Chamoli -
Phononic Crystal Locally‐Resonant Cavity as a Gas Sensor for Detecting H2S${\rm H}_{\mathbf {2}}{\rm S}$ at Room Temperature Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-11
Hodjat Ahmadi, Farid Alidoust, Ali Rostami, Mahboubeh Dolatyari -
Recommendation System to Predict the d‐band Center of Core‐Shell Bimetallic Nanoparticles Catalysts Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-11
Sakshi Agarwal, Abhishek Singh -
A Comprehensive Investigation on Temperature‐Dependent Small‐Signal Characterization and Modeling of GaN HEMT on Si Substrate Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-11
Anwar Jarndal -
SyMO: A Hybrid Approach for Multi‐Objective Optimization of Crystal Growth Processes Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-11
Milena Petkovic, Natasha Dropka -
Computational Design of 3D Porous Aluminum Nitride Assembled From AlN‐Biphenylene Nanoribbons for Reversible Hydrogen Storage Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-11
Ahmed H. Ati, Jiewei Cheng, Peng‐Hu Du, Mohammed M. Obeid, Qiang Sun -
Analysing the Effect of MHD Nanoparticles Flow in Blood Plasma over a Stretching Sheet by Taylor Wavelt Operational Matrix Method Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-11
Prithvi S, Patil Mallikarjun B, Basma Souayeh -
Lead‐Free Na2ZrTeO6 Double Perovskite: A Promising Candidate for High‐Temperature and Optoelectronic Applications Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-11
E. Deligoz, D. Rached, H. Ozisik, M. Caid, Y. Rached -
Theoretical Exploration of Bioconvection Magneto Flow of Micropolar Nanomaterial Off‐Centered Stagnation Point Framed by Rotating Disk Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-10
Nehad Ali Shah, Farhan Ali, M. Faizan, S. S. Zafar -
Performance Enhancement of NH3(CH2)4NH3CoCl4‐Based Perovskite Solar Cell via DFT‐Guided SCAPS‐1D Simulations Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-10
Sana Mazouar, Ilyas Chabri, Hafida Ziouani, Abdelilah Taoufik, El Mostafa Khechoubi, Mahmoud Ettakni -
Influence of Alloying Additions (Nb, Cr, V, Cu) on the Mechanical Behavior of γ$\gamma$‐TiAl Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-04
Mahfooz Alam, Appala Naidu Gandi -
A Dual Neural Network Approach with PID Control and Reference Tracking to Enhance Oil Recovery Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-04
Keyvan Ahangar Darabi, Majid Ahmadlouydarab -
C3 Substituted Naphthalimide Derivatives as Promising TADF Emitters: Effect of Donor Strength Revealed by Computational Studies Adv. Theory Simul. (IF 2.9) Pub Date : 2025-03-03
Chetan Saini, K. R. Justin Thomas -
Research on the Mechanism of Diamond Heteroepitaxial Growth Based on First‐principles Calculations Adv. Theory Simul. (IF 2.9) Pub Date : 2025-02-26
Yanyan Zhang, Yinghao Wang, Jie Shen, Dongliang Zhang, Zhiwen Gan, Bo Yang, Zhiyin Gan, Fan Wang -
Analytical Modeling of Oppositely Doped Core-Shell Junctionless Nanowire Transistor Considering Fringe Capacitance and Dual Material Gate Adv. Theory Simul. (IF 2.9) Pub Date : 2025-02-22
Bharti, Poornima Mittal -
Machine Learning Guided Discovery of Non‐Linear Optical Materials (Adv. Theory Simul. 2/2025) Adv. Theory Simul. (IF 2.9) Pub Date : 2025-02-21
Sownyak Mondal, Raheel Hammad
更新日期：2025-04-08
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