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Role of Noise in the Fairen–Velarde Model of Bacterial Respiration Adv. Theory Simul. (IF 2.9) Pub Date : 2025-02-07 Soumyadeep Kundu, Muktish Acharyya
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Investigation of Rotary Photon Drag of Generated Structured Light in a Five Level Atomic Medium Adv. Theory Simul. (IF 2.9) Pub Date : 2025-02-06 Abdul Majeed, Imdad Ullah, Fuad S. Alduais, Afrah Al Bossly, Rawan Bossly, Amir Ali
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Theoretical Revelation of Cu3BiS3‐Based Thin Film PV Cell Exerting Various Carrier Transport Layers Adv. Theory Simul. (IF 2.9) Pub Date : 2025-02-05 Sangita Rani Basu, Md. Islahur Rahman Ebon, Bipanko Kumar Mondal, Jaker Hossain
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Decoding the High Efficiency of Cs₂SnI₆ Perovskite Solar Cells: A Comprehensive Study Through First-Principles Calculations and SCAPS Modeling Adv. Theory Simul. (IF 2.9) Pub Date : 2025-02-04 Anshul, Manasvi Raj, Aditya Kushwaha, Neeraj Goel
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Behavior Identification of Silicone‐Ethanol Soft Actuator Based on Statistical Analysis Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-30 Hojat Zamyad, Samaneh Sahebian, Javad Safaie
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Integrative Enhancement of Energy‐Level Alignment and Defect Passivation for High‐Performance Lead‐Free Perovskite Solar Cells Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-29 Tingxue Zhou, Xin Huang, Ruijia Yao, Diao Zhang, Wei Liu, Xing'ao Li
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Molecular Dynamics Study of Fretting Wear Characteristics of Silicon Nitride Bearings Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-28 Qi Zheng, Jian Liu, Hui Yang, Tao Chen, Weiwen Hu, Nanxing Wu
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Numerical Analysis of Magnetohydrodynamics Mixed Convection and Entropy Generation in a Double Lid‐Driven Cavity Using Ternary Hybrid Nanofluids Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-28 Basma Souayeh
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Crystal Structure Prediction of Cs–Te with Supervised Machine Learning Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-24 Holger‐Dietrich Saßnick, Caterina Cocchi
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Binding Selectivity of Inhibitors to BRD2 Uncovered by Molecular Docking and Molecular Dynamics Simulations Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-24 Qiuxue Bai, Ruige Wang, Shili Qin, Bing Zhao, Lin Chen
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Boosting Efficiency in Flexible Perovskite Solar Cells with Novel HTLs and ETLs: A drift‐diffusion numerical study of CBz‐PAI Interlayers and MXene Back Contacts Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-22 Mohamed Amine Benatallah, Abdennour Elmohri, Yaacoub Ibrahim Bouderbala, Mir Waqas Alam, Selma Rabhi
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Effect of Pressure on the Structural Characteristics of FeAl Alloys During Solidification Using Molecular Dynamics Simulation Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-20 Ridwan Ridwan, Sudarno Sudarno, Wahidin Nuriana
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In silico Comparative Study of the Anti‐Cancer Potential of Inhibitors of Glucose‐6‐Phosphate Dehydrogenase Enzyme Using ADMET Analysis, Molecular Docking, and Molecular Dynamic Simulation Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-20 Cromwel Tepap Zemnou
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Dynamic Numerical Model of Mucus Feeding in Gastropoda Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-20 Alexander E. Filippov, Stanislav N. Gorb, Wencke Krings
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Effect of Wall Slip on the Extrusion Characteristics of 3D Printing of Cementitious Materials Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-20 Yibo Wang, Ming Yan, Kun Yang, Chenyang Ao, Changzai Ren
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Thermoelectric Performance Predictions Combining Experiments with Multi‐Band Modelling Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-17 Bharti Agrawal, Titas Dasgupta
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An Analysis of Elusive Relationships in Floating Zone Growth Using Data Mining Techniques Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-17 Lucas Vieira, Robert Menzel, Martin Holena, Natasha Dropka
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Inspecting the Role of Dimensional Anisotropy and Oxidized Environment on the Complex Dielectric Responses of CdSe/ZnS Ellipsoidal Core/Shell Quantum Dots with Embedded Impurities Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-17 A. Naifar, K. Hasanirokh
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Effect of Ti Doping on the Structural, Electronic, Optical and Thermoelectric Properties of ZrO2: A Systematic DFT Approach Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-16 Muhammad Jawad, Sikander Azam, Amin Ur Rahman, Shafaat Hussain Mirza, Noor ul Amin, Abdul Shakoor, Muhammad Faizan
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Detrimental Effect of T261I and R287W SMAD3 Variants on Early Osteoarthritis: A Potential Anti‐Inflammatory Molecule for Personalized Treatment Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-12 Janakiraman V, Sudhan M, Sheikh F. Ahmad, Haneen A. Al‐Mazroua, Shiek S. S. J. Ahmed
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Accelerated Discovery of Gas Response in CuO via First‐Principles Calculations and Machine Learning Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-11 Yu Chen, Yujiao Sun, Zijiang Yang, Sheng Huang, Xiuquan Gu
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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. 1/2025) Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-10 Rikuo Suzuki, Antonio De Nicola, Junji Kido, Hiroyuki Matsui, Giuseppe Milano
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Adaptive Robust Formation Tracking Control for Traffic Cone Robots Under Uncertain Disturbances: With Leakage and Dead Zone Types Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-10 Jiale Zhang, Chuanwei Zhang, Shengjie Jiao, Peilin Qin, Meng Wei, Gaoqi Lian
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Masthead (Adv. Theory Simul. 1/2025) Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-10
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Elucidating the Oxidation Process and Enhanced Stability of Black Phosphorus through NTCDA Passivation: A Molecular Dynamics Study Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-08 Youness Kaddar, Zouhir Mansouri, Abdelilah Benyoussef, Abdelouahed El Fatimy, Omar Mounkachi
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Investigations of an Innovative Drop Test Facility for Shock Evaluation of Portable Electronics Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-08 Amandeep Singh, Vijay Kumar, Praveen Kumar Khosla, Vhatkar Dattatraya Shivling, Ashish Saini, Sajjan Kumar, Virender Singh
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Enhancing Prediction Performance and Generalizing for Transverse Behavior of Unidirectional Composites via Strategic Input Feature Augmentation Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-07 Minwoo Park, Jiyoung Jung, Hyeonbin Moon, Donggeun Park, Myeong‐Seok Go, Hong‐Kyun Noh, Jae Hyuk Lim, Seunghwa Ryu
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Capturing and Sensing the Toxic Volatile Pollutants SO2, NO2, and O3 From Fireworks Using Modified Graphene Oxide – Insights from First Principle Calculations Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-07 Janaranjani Sekar, Rohith Ramasamy, Rajadurai Vijay Solomon
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Arrhenius Activation Energy Impact on 3D Unsteady Carreau Nanofluid Flow with Joule Heating and Nonlinear Thermal Radiation by Taylor Wavelet Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-07 M. P. Preetham, S. Kumbinarasaiah
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Pressure Effects on Physical Properties of Binary Rare Earth Mono‐Pnictide YBi for Optoelectronics Applications Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-06 Md. Lokman Ali, Zihad Hossain, Sanzida Naznin Mim, Samiron Kumar Saha
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Inverse Design of AlGaN/GaN HEMT RF Device with Source Connected Field Plate Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-06 Aurick Das, Saimur Rahman Arnab, Xiaofeng Xiang, Rafid Hassan Palash, Toiyob Hossain, Bejoy Sikder, Eiji Yagyu, Marika Nakamura, Koon Hoo Teo, Nadim Chowdhury
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Modeling and Simulation of AlPN/GaN High Electron Mobility Transistor Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-06 Husna Hamza, Anwar Jarndal
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Elucidating the Potential of Nonlinear Optical Behavior of Azo Dyes for Advanced Laser‐Based Technologies Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-06 Muhammad Naeem Mustafa, Fakhar Hussain, Muzammil Hussain, Riaz Hussain, Khurshid Ayub, Shabbir Muhammad, Muhammad Usman Khan, Mudssra Ehsan, Muhammad Adnan
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Generalizability of Graph Neural Network Force Fields for Predicting Solid‐State Properties Adv. Theory Simul. (IF 2.9) Pub Date : 2025-01-03 Shaswat Mohanty, Yifan Wang, Wei Cai
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In Silico Study on the Geometry of Thermal Transducers in Magnetothermal Stimulation Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-31 Noy Midler, Ekaterina Kuznetsova, Shahar Shalom, Dilorom Begmatova, Dekel Rosenfeld
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Supporting Effect and Influence Law of Energy‐Absorbing Rockbolts in Soft Rock Roadway with Large Deformation Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-30 Ning Yang, Li‐yang Su, Wei‐teng Li, Xiu‐ming Li, Li‐yuan Wang, Yu‐chun Mei, Bing‐jun Sun
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Water Molecules Adsorption, Stability, and Optoelectronic Characteristics of Pb‐Free Hybrid Double Perovskites Cs2AgInX6 (X = Br, Cl) for Solar Cells Application: A DFT Analysis Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-28 Maryam Babaei, Vahid Ahmadi, Seyed Mojtaba Pakzad Moghadam
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Comprehensive Spectroscopic Investigation of MoS2‐Solar Cells with Exclusive Zn3P2 as HTL Having Least Lattice Mismatches for 32.55% PCE Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-28 Atish Kumar Sharma, Ankita Srivastava, Prakash Kumar Jha, Keyur Sangani, Nitesh K. Chourasia, Ritesh Kumar Chourasia
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Architecture Design of High‐Performance Piezoelectric Energy Harvester with 3D Metastructure Substrate (Adv. Theory Simul. 10/2024) Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-27 Huan Zhao, Xiangbei Liu, Yan Li
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A New Adaptive Sliding Mode Reaching Law: Theoretical Design and Simulation Analysis (Adv. Theory Simul. 10/2024) Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-27 Shuangxi Liu, Zehuai Lin, Wei Huang, Binbin Yan
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Masthead (Adv. Theory Simul. 10/2024) Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-27
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SiB Monolayers‐Based Gas Sensor: Work Function and Conductometric Type Gas Sensors Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-26 Mahnaz Mohammadi, Esmaeil Pakizeh
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Pegylated Graphene Oxide For 4′‐Fluorouridine Delivery: An Ab Initio Approach to Antiviral Therapy Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-26 Oluwasegun Chijioke Adekoya, Gbolahan Joseph Adekoya, Wanjun Liu, Emmanuel Rotimi Sadiku, Yskandar Hamam
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Predicting Polyolefin Microstructure: A Parallelized Multidimensional Model for Metallocene‐Catalyzed Copolymerization of Propylene and 1‐Decene Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-25 Franco Herrero, Adriana Brandolin, Claudia Sarmoria, Mariano Asteasuain
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Statistical, Bottom‐Up Model for Chemical Diffusion Based on Atomic Vacancy Sublattice Configurations in Layered Lithium Nickel Oxide Cathode Materials Adv. Theory Simul. (IF 2.9) Pub Date : 2024-12-23 Stéphane B. Olou'ou Guifo, Jonathan E. Mueller, Torsten Markus
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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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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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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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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