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A Normalizing Flow Based Validity-Preserving Inverse-Design Model for Nanoscale MOSFETs Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-20 Aasim Ashai, Oves Badami, Biplab Sarkar
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Analysis of Shannon Entropy and Quantum States of a Confined Hydrogen Atom Screened by the Hellmann Potential Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-20 Kirtee Kumar, Vinod Prasad
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Enhanced Adsorption Properties of Noble Metal Modified MoS2/WS2 Heterojunctions Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-20 Kewei Gao, Haixia Chen, Jijun Ding, Mingya Yang, Haiwei Fu, Jianhong Peng
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Modifying the Electronic and Magnetic Properties of ZrO2${\rm ZrO}_{2}$ Monolayer Through Sp Doping: A First‐Principles Study Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-20 Huynh Thi Phuong Thuy, Vo Van On, J. Guerrero‐Sanchez, D. M. Hoat
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A Study of Fractional Order Financial Crime Model Using the Gegenbauer Wavelet Collocation Method Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-19 Manohara G, Kumbinarasaiah S
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Hydration Pattern of Ionic Liquids in the Stabilization of Insulin Dimer: A Computational Perspective Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-18 Gopal Hema, Nallasivam Giri Lakshman, Kandhan Palanisamy, Muthuramalingam Prakash
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3W‐MultiHier: A Three Way Multi‐Hierarchical Model Enabled Deep Learning for Brain Tumor Classification in MRI Scans Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-18 Asmita Dixit, Manish Kumar Thakur
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Optimization of Separation Parameters for a Pneumatic Separation Device for Plastic Evidence at Explosion Sites Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-18 Yi Yuan, Tiansheng Wang, Zhicheng Shan, Lixue Yang, Hanwen Xie, Bin Cao, Ao Gao, Qiang Wang
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A Comprehensive Review of the Pseudo‐Two‐Dimensional (P2D) Model: Model Development, Solutions Methods, and Applications Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-18 Arif Hussain, Zhiyu Mao, Mei Li, Moin Ahmed, Wenting Xu, Jing Zhang, Zhongwei Chen
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Detection of E‐coli Bacteria Utilizing High Performance Ag‐BaTiO3 Heterostructure Based Plasmonic Sensor Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-17 Adarsh Chandra Mishra, Anuj K. Sharma, Pooja Lohia, D. K. Dwivedi
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Superlattice Thermal Modulation in MoS2${\rm MoS}{_2}$ by Defect Engineering Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-17 Riccardo Dettori, Francesco Siddi, Luciano Colombo, Claudio Melis
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Computational Insights into the Stability, Mechanical, Optoelectronic, and Thermoelectric Characteristics Investigation on Lead‐Based Double Perovskites of (Cs2, K2, Rb2)PbCl6: Promising Candidates for Optoelectronic Applications Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-16 M. A. Ghebouli, K. Bouferrache, Faisal Katib Alanazi, B. Ghebouli, M. Fatmi
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Unraveling Temperature Distribution Within Crystalline Silicon PV Modules by Different Finite Element Method‐Based Thermal Modeling Approaches Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-14 Špela Tomšič, Benjamin Lipovšek, Matevž Bokalič, Marko Topič
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Multiple Fano Resonance with Excellent Sensing in Rake‐Shaped Graphene Nanostructure Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-12 Guijun Li
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Phase Transition and Magnetic Suppression in Heusler Alloy IrMnAl Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-12 Himanshu Joshi, Amel Laref, Andre Yvaz, Dibya Prakash Rai
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Programmable Truncated Cuboctahedral Origami Metastructures Actuated by Shape Memory Polymer Hinges (Adv. Theory Simul. 12/2024) Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-10 Yao Chen, Zerui Shao, Jian Feng, Pooya Sareh
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Realistic Estimation of Critical Exponents for Predicting the Magnetocaloric Effect in La0.7Sr0.3–xSmxMn0.95Ni0.05O3 (x = 0, 0.05, 0.10, 0.15) Manganites Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-10 Hanen Hammami, Chahra Amairia
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A CdS‐Free Alternative TiS2 Buffer: Toward High‐Performing Cu2MSnS4 (M = Co, Mn, Fe, Mg) Solar Cells Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-10 Kaviya Tracy Arockiadoss, Aruna‐Devi Rasu Chettiar, Evangeline Linda, Latha Marasamy
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The Stabilization Effect of Agmatine‐Salicylate Ionic Liquids on PARP‐1 for Parkinson's Disease: A Perspective from DFT and MD Simulations (Adv. Theory Simul. 12/2024) Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-10 Sridhar Priyankha, Muthuramalingam Prakash
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Efficient Algorithm for Extracting Transmission Spectrum From Band Structure in Low‐Dimensional Systems (Adv. Theory Simul. 12/2024) Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-10 M. Amir Bazrafshan, Farhad Khoeini, Catherine Stampfl
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Masthead (Adv. Theory Simul. 12/2024) Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-10
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CFD Code Parallelization on GPU and the Code Portability Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-07 Ivan Tomanović, Srdjan Belošević, Aleksandar Milićević, Nenad Crnomarković, Andrijana Stojanović, Lei Deng, Defu Che
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Dynamic Scattering‐Channel‐Based Approach for Multiuser Image Encryption Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-07 Mohammadrasoul Taghavi, Edwin A. Marengo
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Revealing Activity of Symmetrical and Asymmetrical Ag2O‐MOx (M = Cu, Fe, Zn) Catalysts via DFT Calculations for Direct Propylene Epoxidation Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-04 Pankaj Kumar, Vimal Chandra Srivastava
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Comparative Analysis of Excitonic and Biexcitonic Effects on the Power Conversion Efficiency of a CdSe/CdTe/ZnTe Quantum Dot Solar Cell Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-03 Murat Unluler, Fatih Koc
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Potential Energy as Descriptor for Nanoparticle Coalescence Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-02 Panagiotis Grammatikopoulos, Aristis Damianidis, Evropi Toulkeridou
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Lone Pair‐Electrons‐ and Aromaticity‐Dependent Optical Nonlinearity Responses of (ƞ5‐Cp)Fe(η5‐P5), Fe(ƞ5‐P5)2, and [Fe(η4‐P4)2]2− Ferrocene Analogs Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-30 Nabil Omri, Yuxiang Bu
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Machine Learning Guided Discovery of Non‐Linear Optical Materials Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-27 Sownyak Mondal, Raheel Hammad
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Ferrocene Appended Linear Chromophores for Aggregation‐Induced Emission (AIE) and Nonlinear Optics (NLO): Combined Experimental and Theoretical Studies Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-25 Vadakkalur Sampath Chithra, Nallasamy Palanisami
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A Physics‐Driven GraphSAGE Method for Physical Field Simulations Described by Partial Differential Equations Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-25 Hang Hu, Sidi Wu, Guoxiong Cai, Na Liu
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Role of Ag Nanowires: MXenes in Optimizing Flexible, Semitransparent Bifacial Inverted Perovskite Solar Cells for Building‐Integrated Photovoltaics: A SCAPS‐1D Modeling Approach Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-22 Hussain J. Alathlawi, Selma Rabhi, Tarak Hidouri, Hind Adawi, Fadiyah A. Makin, Amani A. Alsam
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Machine‐Learned Modeling for Accelerating Organic Solvent Design in Metal‐Ion Batteries Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-19 Wiwittawin Sukmas, Jiaqian Qin, Rungroj Chanajaree
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Topology Optimization Enabled High Performance and Easy‐to‐Fabricate Hybrid Photonic Crystals Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-17 Tianyu Zhang, Weibai Li, Baohua Jia, Xiaodong Huang
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Multifunctional Reconfigurable Vanadium Dioxide Integrated Metasurface for Reflection, Asymmetric Transmission and Cross‐Polarization Conversion in Terahertz Region Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-15 Thi Quynh Hoa Nguyen, Thi Minh Nguyen
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Pnictogen Atom Substitution to Modify the Electronic and Magnetic Properties of SiS2${\rm SiS}_{2}$ Monolayer: A DFT Study Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-15 Nguyen Thi Han, J. Guerrero‐Sanchez, D. M. Hoat
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Molecular Dynamics‐Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry (Adv. Theory Simul. 11/2024) Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-12 Keisuke Tashiro, Yuki Ide, Tetsuya Taketsugu, Kazuaki Ohara, Kentaro Yamaguchi, Masato Kobayashi, Yasuhide Inokuma
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A Detailed First‐Principles Study of the Structural, Elastic, Thermomechanical, and Optoelectronic Properties of Binary Rare‐Earth Tritelluride NdTe3 (Adv. Theory Simul. 11/2024) Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-12 Tanbin Chowdhury, Borak Ur Rahman Rano, Ishtiaque M. Syed, Saleh Hasan Naqib
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A New Perspective on the Homogeneous Coordinate System for Calculating Interatomic Distances and Their Derivatives in Terms of Internal Coordinates (Adv. Theory Simul. 11/2024) Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-12 Jesus Camargo, Carlile Lavor
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Masthead (Adv. Theory Simul. 11/2024) Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-12
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Advances in Physics and Chemistry of Transition Metal Dichalcogenide Janus Monolayers: Properties, Applications, and Future Prospects Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-09 Rajneesh Chaurasiya, Shubham Tyagi, Abhijeet J. Kale, Goutam Kumar Gupta, Rajesh Kumar, Ambesh Dixit
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Peridynamic Framework to Model Additive Manufacturing Processes Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-08 Christian Willberg, Jan‐Timo Hesse, Felix Winkelmann, Robert Hein
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Improving Signal‐to‐Noise Ratio of 1.5T MRI Scans Using High‐Q Resonators Based on Coupled Octa‐Spirals Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-07 Jegyasu Gupta, Ratnajit Bhattacharjee, Subramani Kanagaraj, Debabrata Sikdar
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Probing Optoelectronic Properties of Stable Vacancy‐Ordered Double Perovskites: Insights from Many‐Body Perturbation Theory Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-07 Surajit Adhikari, Priya Johari
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Improved Verilog‐A Based Artificial Neural Network Modeling Applied to GaN HEMTs Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-07 Anwar Jarndal, Md Hasnain Ansari, Kassen Dautov, Eqab Almajali, Yogesh Singh Chauhan, Sohaib Majzoub, Soliman A. Mahmoud, Talal Bonny
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A Framework to Compute Resonances Arising from Multiple Scattering Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-07 Jan David Fischbach, Fridtjof Betz, Nigar Asadova, Pietro Tassan, Darius Urbonas, Thilo Stöferle, Rainer F. Mahrt, Sven Burger, Carsten Rockstuhl, Felix Binkowski, Thomas Jebb Sturges
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Mathematical Modeling of the Co‐Infection Dynamics of Dengue and Malaria Using Delay Differential Equations Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-06 M. Prakash Raj, A. Venkatesh, K. Arun Kumar, M. Manivel
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Mathematical Exploration of Malaria Transmission Dynamics: Insights from Fractional Models and Numerical Simulation Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-06 Souad Bounouiga, Bilal Basti, Noureddine Benhamidouche
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A New Filter Based on Sliding Mode Method with Discrete‐Time Implementation for Noise Attenuation and Differentiation Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-06 Zuoping Zhao, Dongyang Li
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The Effect of Hydrostatic Pressure on Structure, Crystal‐Field Strength, and Emission Properties of Neat and Ni2+‐Activated KMgF3 Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-05 Zafari Umar, Oleg Khyzhun, Mekhrdod S. Kurboniyon, Tomoyuki Yamamoto, Mikhail G. Brik, Mega Novita, Justyna Barzowska, Michal Piasecki
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Machine Learning Approaches in Advancing Perovskite Solar Cells Research Adv. Theory Simul. (IF 2.9) Pub Date : 2024-11-03 Subham Subba, Pratika Rai, Suman Chatterjee
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Adsorption of Imidazolium‐Based Ionic Liquid On Pt(111) Surface Studied Using Density Functional Theory Adv. Theory Simul. (IF 2.9) Pub Date : 2024-10-31 Arka Prava Sarkar, Sandeep K. Reddy
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Intelligent Nanomaterial Image Characterizations – A Comprehensive Review on AI Techniques that Power the Present and Drive the Future of Nanoscience Adv. Theory Simul. (IF 2.9) Pub Date : 2024-10-30 Umapathi Krishnamoorthy, Sukanya Balasubramani
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Exploring Electronic and Conformational Attributes of an Organic Donor‐Bridge‐Acceptor Molecular System Adv. Theory Simul. (IF 2.9) Pub Date : 2024-10-30 Nikolas Echeverri, Jose Dario Perea, Salvador Leon
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Dual Electric‐Double‐Layer Model for Work Function Reduction by Polyethyleneimine Coated on Zinc Oxide: All‐Atom Molecular Dynamics Simulations Adv. Theory Simul. (IF 2.9) Pub Date : 2024-10-29 Rikuo Suzuki, Antonio De Nicola, Junji Kido, Hiroyuki Matsui, Giuseppe Milano
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The Effects of Inhibitor Chivosazole A on Actin Interacting with Profilin: A Theoretical Study Adv. Theory Simul. (IF 2.9) Pub Date : 2024-10-26 Jia Liu, Lirui Lin, Li‐Yan Xu, En‐Min Li,, Geng Dong
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Threefold Impact on Reaction Coordinate Mapping of Zirconium Based Tri‐Chalcogenide Pseudo‐Monolayers as Emerging Ultrathin Catalysts for Water Splitting Adv. Theory Simul. (IF 2.9) Pub Date : 2024-10-26 Ponnappa Kechanda Prasanna, Sudip Chakraborty
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Investigation of the Physical Properties of 211 MAX Phase Material Cr2TlN${\rm Cr}_2{\rm TlN}$ with DFT and DFT+U Methods Adv. Theory Simul. (IF 2.9) Pub Date : 2024-10-24 Vijay Srinivasan, Tushar H Rana
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Validating the Novel Electron Transport Layer with the Use of Experimentally Studied D18:Y6 Bulk Heterojunction Solar Cell Adv. Theory Simul. (IF 2.9) Pub Date : 2024-10-22 Chandrasekar Karuppaiah, Dheebanathan Azhakanantham, Muthamizh Selvamani, Sathish Kumar Perumal, Majed A. Alotaibi, Arul Varman Kesavan
Organic solar cells (OSC) are showing steady efficiency improvement due to the development in the materials synthesis, sophisticated characterization techniques, in‐depth understanding of materials and devices. In the recent years, bulk heterojunction OSC with a non‐fullerene acceptor /polymer acceptor shows significant enhancement in efficiency (≈19%). Efficiency of the polymer acceptor OSCs is much
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Investigation of the Electronic Structure in GaAs/AlxGa1‐xAs Quantum Dots with Four Electrons Adv. Theory Simul. (IF 2.9) Pub Date : 2024-10-21 Bekir Çakır, Yusuf Yakar, Ayhan Özmen
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Assessment of Thermoelectric Properties of Bi2Se3: Insights from Hybrid Functional Studies, Strain Engineering, and Machine Learning Methodology Adv. Theory Simul. (IF 2.9) Pub Date : 2024-10-21 Vipin Kurian Elavunkel, Prahallad Padhan
更新日期：2024-12-17
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