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Efficient Algorithm for Extracting Transmission Spectrum From Band Structure in Low-Dimensional Systems Adv. Theory Simul. (IF 2.9) Pub Date : 2024-09-17 M. Amir Bazrafshan, Farhad Khoeini, Catherine Stampfl
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Tailoring Diversified Peripheral Anchor Groups in Spirofluorene-Dithiolane-Based Hole Transporting Materials for Efficient Organic and Perovskite Solar Cells from First-Principle Adv. Theory Simul. (IF 2.9) Pub Date : 2024-09-17 Rida Fatima, Nabeel Shahzad, Tahreem Fatima, Sonia Perveen, Ashraf M. M. Abdelbacki, Kai Wang, Javed Iqbal
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Numerical Analysis on the Use of Carbon Nanostructures as Interlayers to Perovskite Solar Cells Using SCAPS‐1D Adv. Theory Simul. (IF 2.9) Pub Date : 2024-09-17 Wisly Fidel, Guido Perrin, Ikram Anefnaf, Richard K Koech, Dieuseul Prédélus, Nicole Doumit, Jacques Botsoa, Conchi O. Ania, Esidor Ntsoenzok
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Elastic Wave Propagation in 2D Carbon Nano‐Onion Lattices Adv. Theory Simul. (IF 2.9) Pub Date : 2024-09-17 Reza Lashani, Esmaeal Ghavanloo
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Electro‐Thermo‐Optical Simulations of Phase‐Change GST‐SiC Plasmonic Optical Modulator for Telecom Applications Adv. Theory Simul. (IF 2.9) Pub Date : 2024-09-13 Mobina Abbaspour, Mahmoud Nikoufard, Alireza Malek Mohammad
This study proposes a novel plasmonic optical modulator integrating the phase‐change material germanium‐antimony‐tellurium (GST) with a silicon carbide (SiC) waveguide for telecom applications. The design utilizes a 10 nm GST cladding layer and a 290 nm thick, 100 nm wide SiC ridge waveguide, with gold electrodes enabling electrothermal switching of GST between amorphous and crystalline states. Comprehensive
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First-Principles Calculation of Elastic Properties in LixZn1−xO:Nd3+ Mechanoluminescence Material (Adv. Theory Simul. 9/2024) Adv. Theory Simul. (IF 2.9) Pub Date : 2024-09-10 Soichiro Kawana, Kenji Hirata, Yuki Fujio, Tomoki Uchiyama, Chao-Nan Xu
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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. (IF 2.9) Pub Date : 2024-09-10 Tanbin Chowdhury, Borak Ur Rahman Rano, Ishtiaque M. Syed, Saleh Hasan Naqib
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Device Simulation of 25.9% Efficient ZnOxNy${\rm ZnO}_x{\rm N}_y$/Si Tandem Solar Cell Adv. Theory Simul. (IF 2.9) Pub Date : 2024-09-10 Ingvild Bergsbak, Ørnulf Nordseth, Kjetil K. Saxegaard, Vegard S. Olsen, Holger von Wenckstern, Kristin Bergum
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Signal Components and Impedance Spectroscopy of Potential p‐Si/n‐CdS/ALD‐ZnO Solar Cells: EIS and SCAPS‐1D Treatments Adv. Theory Simul. (IF 2.9) Pub Date : 2024-09-10 Atish Kumar Sharma, Ankita Srivastava, Prakash Kumar Jha, Keyur Sangani, Nitesh K. Chourasia, Ritesh Kumar Chourasia
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Wetting and Dewetting Behaviors of Droplets on the Nanoring Surface Adv. Theory Simul. (IF 2.9) Pub Date : 2024-09-09 Ziyi Cheng, Xiao Wu, Yudong Zhang, Wei Peng, Mingfu Zhu, Tianshui Liang, Shijiao Li, Yilin Hao, Zheyuan Zhang, Ronghan Wei
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Non‐Monotonic Variation of the Low Lattice Thermal Conductivity with Temperature in Penta‐HgO2 Sheet Adv. Theory Simul. (IF 2.9) Pub Date : 2024-09-09 Asghar Hussain, Chenxin Zhang, Changsheng Hou, Qian Wang
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Stability and Electronic Properties of K‐Sb and Na‐Sb Binary Crystals from High‐Throughput Ab Initio Calculations Adv. Theory Simul. (IF 2.9) Pub Date : 2024-09-03 Richard Schier, Daniel Guo, Holger‐Dietrich Saßnick, Caterina Cocchi
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Transition Metal‐Derived 2D Layered Perovskites: A Promising Alternative to Pb in Photovoltaic Systems Adv. Theory Simul. (IF 2.9) Pub Date : 2024-09-03 Tanmoy Kalita, Pallab Das, Dhruba Jyoti Kalita
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In‐Silico Nanomedical Exploration of Mefloquine Drug Transport Using Pegylated Graphene Oxide Nanocarrier Adv. Theory Simul. (IF 2.9) Pub Date : 2024-09-01 Oluwasegun Chijioke Adekoya, Gbolahan Joseph Adekoya, Emmanuel Rotimi Sadiku, Yskandar Hamam
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Adsorption of Typical VOCs Onto Ti2CO2 MXene with Implications in Early‐Stage Lung Cancer Diagnosis: A DFT Study Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-31 Youssef Chlikhy, M'hammed Mazroui
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Antifreeze Protein Activity: From Ice Binding to Ice Growth Inhibition Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-29 Uday Sankar Midya, Sanjoy Bandyopadhyay
Antifreeze proteins (AFPs) lower the freezing point of water without affecting the melting point appereciably. To elucidate the behavior of AFPs, a series of simulations are conducted using Tenebrio molitor antifreeze protein (TmAFP) as a paradigm protein. This review highlights important findings obtained from those studies. Explicit solvent molecular dynamics simulations illustrate that, in order
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On the Physical Consistency of an Open Quantum Region with a Classical Reservoir in Molecular Simulation Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-28 Sara Panahian Jand, Thomas D. Kühne, Luigi Delle Site
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Simulation and Optimization of Hole Transport Layer Performance of Lead‐Free Perovskite Solar Cells Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-28 Qirong Zhao, Xiaobo Yang, Bao Zhou, Zaixin Xie, Zhuoqi Duan, Enming Zhao, Yongmao Hu
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Simulation Study for Nb‐Doped MoS2${\rm MoS}_2$ Layer in CZTS‐Based Solar Cells: Assessment of Challenges Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-28 Santu Mazumder, Supriya Borgohain, Senthilkumar Kasilingam
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Beyond Traditional Perovskites: Xenon's Influence on the Vibrational and Electronic Properties of K4Xe3O12 Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-26 Supratik Mukherjee, G Vaitheeswaran
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Global Analysis of a Fractional‐Order Hepatitis B Virus Model Under Immune Response in the Presence of Cytokines Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-26 Parvaiz Ahmad Naik, Bijal M Yeolekar, Sania Qureshi, Neeraj Manhas, Mohammad Ghoreishi, Mahesh Yeolekar, Zhengxin Huang
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A Keller-Box Based Numerical Simulations and Prediction of Groundwater Flow via Darcy's Law Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-24 Usman, Xia Zhipeng, Jianhong Wang
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State of Charge Estimation of Lithium‐Ion Batteries with Adaptive Square Root Central Difference Kalman Filter Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-22 Hongbo Du, Yuan Yuan, Wei Zheng, Lijun Zhu
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Comprehensive Modelling for Time‐Dependent Magneto‐Optical Transmission Spectrum of Hematite Ferrofluid Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-22 Noha S. Aboqara, Ahmed Hisham E. Morshed, Yasser M. Sabry
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Anticipation of Large Intrinsic Spin Hall Conductivity in Mercury Chalcogenides: A First-Principles Study Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-20 Suneetha N, Ananthram K. S, Kartick Tarafder
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Predicting High‐Performance Thermoelectric Materials With StarryData2 Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-17 Nuttawat Parse, Jose Recatala‐Gomez, Ruiming Zhu, Andre KY Low, Kedar Hippalgaonkar, Tomoya Mato, Yukari Katsura, Supree Pinitsoontorn
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Electronic Properties of Si and C Substitutional Defects and Porosity in C‐Rich and Si‐Rich Hydrogenated Roundish SiC Quantum Dots: An Ab‐Initio Study Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-17 José Luis Cuevas Figueroa, Saravana Prakash Thirumuruganandham, Duncan John Mowbray, Alejandro Trejo Baños, Fernando Adán Serrano Orozco, Fabian Jimenez, Miguel Ojeda‐Martínez
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Investigation of Back Surface Field Layer for High Efficiency Ultrathin In2S3 based CIGS Solar Cell Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-16 Mohammad Sijanur Rahaman Robin, Md. Mizanur Rahman
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Lightweight ViT with Multiscale Feature Fusion for Driving Risk Rating Warning System Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-15 Hao Tang, Xixi Xu, Haiyang Xu, Shuang Liu, Jie Ji, Chengqun Qiu, Yujie Shen
Addressing the issue of inadequate dynamic object detection accuracy in current road driving warning systems, this study proposes the RepBF‐YOLOv8 detection algorithm aimed at efficient risk identification. The backbone network of YOLOv8n is replaced with the lightweight RepViT architecture, which is more suitable for visual tasks. This replacement simplifies the traditional structure, reduces the
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Optical Properties of Three‐Electron GaAs/AlxGa1−xAs QDs with Finite Confinement Potential Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-14 Yusuf Yakar, Bekir Çakır, Ayhan Özmen
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Scalable Low‐Power Skyrmionic Logic Gate Library (Adv. Theory Simul. 8/2024) Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-12 Arash Mousavi Cheghabouri, Rawana Yagan, Mehmet C. Onbasli
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Theoretical and Molecular Dynamics Simulation Approaches to Praseodymium Content Effect on Radiation Shielding and Time Dependent Volume-Collapse for a Newly Produced Borate Glass Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-05 Murat Aygün, Zeynep Aygün, Fatih Ahmet Celik, Ezman Karabulut, Mücahit Yilmaz
Gamma-ray, fast neutron and charged particle shielding characteristics of Praseodymium (Pr3+) activated glasses with composition 10ZnF2-(10-x)SrO-15Li2O-65H3BO3-xPr2O3(where x = 0.1, 0.5, 1.0, 1.5, and 2.0) are investigated. For this, the radiation shielding parameters are estimated by using Photon Shielding and Dosimetry (Phy-X/PSD), Interaction of Proton, Alpha, Gamma rays, Electrons, and X-rays
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Role of Covalency on the Metal‐Insulator Behavior of BaPbO3${\rm BaPbO}_3$ and Ba2PbO4${\rm Ba}_2{\rm PbO}_4$ Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-10 Shivam Choudhary, Rajamani Raghunathan
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MGGTSP‐CAT: Integrating Temporal Convolution and LSTM for Multi‐Scale Greenhouse Gas Time Series Prediction via Cross‐Attention Mechanism Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-09 Changbin Zhong, Zhihang Zheng
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Impact of Structural Strain on Performance of Halide Perovskite Solar Cells: A Combined DFT and SCAPS‐1D Analysis Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-09 Anjali P. Yadav, Amit K. Bhojani, Kshitij Bhargava, Dheeraj K. Singh
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Effect of Interfacial Ionic Defects in Perovskite Solar Cells and their Mitigation Mechanism: A Comprehensive Theoretical Analysis with Experimental Validation Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-09 Shivam Porwal, Nitin Kumar Bansal, Sutapa Dey, Trilok Singh
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A Multi‐Directional GaN/TiO2 Cuboidal Nanowire Junctionless FET‐Based Ultra‐High Pressure Sensor: A Design Perspective Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-08 Amir Khodabakhsh, Amir Amini, Mohammad Fallahnejad
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Thionation‐Induced Enhancement of Optical and Electronic Properties in NDI Molecule for Molecular Electronic Applications: A Computational Study Using DFT/TD‐DFT and QTAIM Theory Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-06 Hamid Hadi, Hamid Reza Shamlouei
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Modeling and Numerical Insights of TiSe2 Compound‐Based Photodetector Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-03 Md. Rashed Miah, Md. Islahur Rahman Ebon, Ahnaf Tahmid Abir, Jaker Hossain
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2D Model for Ca2+$Ca^{2+}$ Dynamics Regulating IP3$IP_3$, ATP and Insulin in A Pancreatic β$\beta$‐Cell Adv. Theory Simul. (IF 2.9) Pub Date : 2024-08-03 Vaishali Vaishali, Neeru Adlakha
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A Deep Analysis and Enhancing Photovoltaic Performance Above 31% with New Inorganic RbPbI3‐Based Perovskite Solar Cells via DFT and SCAPS‐1D Adv. Theory Simul. (IF 2.9) Pub Date : 2024-07-28 Md. Ferdous Rahman, Md. Harun‐Or‐Rashid, Md. Rasidul Islam, Ahmad Irfan, Aijaz Rasool Chaudhry, Md. Atikur Rahman, Samah Al‐Qaisi
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Computational Models for Optimizing Particle Separation in Spiral Inertial Microfluidics: A Step Toward Enhanced Biosensing and Cell Sorting Adv. Theory Simul. (IF 2.9) Pub Date : 2024-07-27 Julian Tristan Joshua Boland, Zhenxu Yang, Qiankun Yin, Xiaochen Liu, Zhejun Xu, Kien‐Voon Kong, Daniele Vigolo, Ken‐Tye Yong
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Molecular Dynamics‐Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry Adv. Theory Simul. (IF 2.9) Pub Date : 2024-07-27 Keisuke Tashiro, Yuki Ide, Tetsuya Taketsugu, Kazuaki Ohara, Kentaro Yamaguchi, Masato Kobayashi, Yasuhide Inokuma
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Polystyrene Particle Size Distribution with the Use of Modified Time Increment Monte Carlo Model Adv. Theory Simul. (IF 2.9) Pub Date : 2024-07-25 Soheyl Khajehpour‐Tadavani, Hossein Abedini, Mehdi Nekoomanesh‐Haghighi, Amanda Lemette Teixeira Brandão
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In Silico Identification of Selective KRAS G12D Inhibitor via Machine Learning‐Based Molecular Docking Combined with Molecular Dynamics Simulation Adv. Theory Simul. (IF 2.9) Pub Date : 2024-07-25 Panik Nadee, Napat Prompat, Montarop Yamabhai, Surasak Sangkhathat, Soottawat Benjakul, Varomyalin Tipmanee, Jirakrit Saetang
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Ozanimod and Prazosin as Inhibitor of bonding SARS‐CoV‐2 spike protein and the ACE2 enzyme: Molecular Dynamics and Molecular Docking Study of Potential Drugs Adv. Theory Simul. (IF 2.9) Pub Date : 2024-07-20 Maryam Hosseinzadeh, Reza Shidpour, Mohammad Rajabi
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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. (IF 2.9) Pub Date : 2024-07-20 Sridhar Priyankha, Muthuramalingam Prakash
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Study on the Diffusion Law of Shield Filling Grouting Slurry Based on VOF‐Multiphase Flow Considering Radial Seepage Adv. Theory Simul. (IF 2.9) Pub Date : 2024-07-20 Shuguang Song, Wangtong Lu
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Tensile Behavior of Fullerene Nanosheets Utilizing Targeted Reactive Force Fields Adv. Theory Simul. (IF 2.9) Pub Date : 2024-07-19 Georgios I. Giannopoulos, Stylianos K. Georgantzinos, Esmaeal Ghavanloo
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Hydrodynamic Parameter Identification of Deep‐Sea Mining Vehicle during Deployment and Retrieval Using a Nonlinear Filter Adv. Theory Simul. (IF 2.9) Pub Date : 2024-07-18 Yingjie Guan, Hongmao Qin, Manjiang Hu, Qingjia Cui, Hao Zheng, Rongjun Ding
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Investigating the Stable Structures and Topological Insulator Characteristics of Honeycomb AuTe Monolayer Through Decorating with Alkali Metal Atoms, as well as the Effects of Strain and Layering: a First‐Principle Study Adv. Theory Simul. (IF 2.9) Pub Date : 2024-07-18 Mehrdad Faraji, Shahram Yalameha, Mojtaba Hosseine, Asadollah Bafekry
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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. (IF 2.9) Pub Date : 2024-07-15 Jesus Camargo, Carlile Lavor
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A New Adaptive Sliding Mode Reaching Law: Theoretical Design and Simulation Analysis Adv. Theory Simul. (IF 2.9) Pub Date : 2024-07-14 Shuangxi Liu, Zehuai Lin, Wei Huang, Binbin Yan
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Anomalous Radiative Transfer in Heterogeneous Media Adv. Theory Simul. (IF 2.9) Pub Date : 2024-07-13 Federico Tommasi, Lorenzo Pattelli, Stefano Cavalieri, Lorenzo Fini, Michela Paolucci, Ernesto Pini, Angelo Sassaroli, Fabrizio Martelli
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Role of Al Vacancies in Thermodynamic Stability and Elastic Properties of AlB2${\rm AlB}_{2}$‐type (Ta,Al)B2${\rm B}_{2}$: A First‐Principles Study Adv. Theory Simul. (IF 2.9) Pub Date : 2024-07-12 Annop Ektarawong, Chayanon Atthapak, Björn Alling
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Enhancing Solar Forecasting Accuracy with Sequential Deep Artificial Neural Network and Hybrid Random Forest and Gradient Boosting Models across Varied Terrains (Adv. Theory Simul. 7/2024) Adv. Theory Simul. (IF 2.9) Pub Date : 2024-07-10 Muhammad Farhan Hanif, Muhammad Umar Siddique, Jicang Si, Muhammad Sabir Naveed, Xiangtao Liu, Jianchun Mi
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Electronic Performance and Schottky Contact of 2D GeH/InSe and GeH/In2Se3 Heterostructures: Strain Engineering and Electric Field Tunability Adv. Theory Simul. (IF 2.9) Pub Date : 2024-07-09 Asadollah Bafekry, Siavash Karbasizadeh, Mehrdad Faraji, Hamad Rahman Jappor, Ali Abdolahzadeh Ziabari, Mohamed M. Fadlallah, Mitra Ghergherehchi, Gap Soo Chang
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Tackling SARS‐CoV‐2: Deep Purpose Virtual Screening Identified Compounds to Target the Glycosylated Full‐Length GRP78 Adv. Theory Simul. (IF 2.9) Pub Date : 2024-07-08 Wael M. Elshemey, Ibrahim M. Ibrahim, Ahmed A. Ezat, Alaa M. Elgohary, Abdo A. Elfiky, Aaya M. Nassar