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Advanced Theory and Simulations cover

Advanced Theory and Simulations

IF2.9
Papers488
Citations3574
Journal Papers 642
Publication Date
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Predicting Melt-Electrospinning Direct Writing Deposition Patterns via Multi-Body Dynamics Simulation
deleteAdvanced Theory and Simulations
IF2.9
delete2026-07-08
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deleteAbiy Wubneh; Chun-IL Kim; Cagri Ayranci
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Synergistic Machine Learning and First-Principles Calculations Reveal the “Composition-Bandgap-Performance” Relationship in Perovskite Solar Cells
deleteAdvanced Theory and Simulations
IF2.9
delete2026-07-06
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PREAI
deleteJingcheng Deng; Jian Ma; Haoxiang Lei; Fei Yuan; Haiyan Li; Yujia Gao; Weiguang Xie; Tingting Shi
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Machine-Learning Hamiltonians for Predicting Formation Energies of Charged Defects From Small to Large Supercells
deleteAdvanced Theory and Simulations
IF2.9
delete2026-07-03
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deleteMingjue Ni; Zhenxing Dai; Menglin Huang; Hongjun Xiang; Xin-Gao Gong; Shiyou Chen
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Ab-Initio Simulations of Cubic Pyrite PtBi2 for Optoelectronic and Thermoelectric Applications
deleteAdvanced Theory and Simulations
IF2.9
delete2026-07-03
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deleteShahriar Hoque; Ryhana Tasnim; Maruf Md Rabbani Paramanik; Suptajoy Barua; Md Salim Hossain; Shaher Azad; Md Kamruzzaman
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Design and Optimization of Cs3Sb2I9/FASnI3 Lead-Free Perovskite Solar Cells: A Hybrid First-Principles and Machine Learning Approach
deleteAdvanced Theory and Simulations
IF2.9
delete2026-07-03
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deleteQinmiao Yu; Xueji Chang; Ruoyu Zhang; Yuming Fang; Jiang Zhao
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Organometallic Lace in Carbon Nanobelts: Useful Motifs as Strain Buffers and Magnetic Anisotropic Sites From DFT Calculations
deleteAdvanced Theory and Simulations
IF2.9
delete2026-07-03
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PREAI
deleteAlvaro Muñoz-Castro
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Reconstructing Adsorption Isotherms for Complex Molecules From Limited Data: A New Method Combining Extrapolation and Physics-Based Modeling
deleteAdvanced Theory and Simulations
IF2.9
delete2026-07-03
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deleteNada Ben Amor; Benjamin Braconnier; Benoit Coasne; Carlos Nieto-Draghi; Daniela Bauer
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Surface Engineering and Ligand Design for Perovskite Quantum Dot Stability: Computational Insights and Degradation Mechanisms
deleteAdvanced Theory and Simulations
IF2.9
delete2026-07-03
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deleteMohamed Abu Shuheil; Magdi E. A. Zaki; Maharshikumar B. Shukla; Ruchi Bharti; Hussein Ali Salah; Irwanjot Kaur; Sobhi M. Gomha; Masharipov Kamolbek Ko‘palovich; Sahar Bayatinia
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Interband Response in Spin–Orbit Coupled Nodal Line Semimetals
deleteAdvanced Theory and Simulations
IF2.9
delete2026-07-03
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deleteVivek Pandey; Monu; Pankaj Bhalla
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The Comparison of Ionic Aggregate Structure and Structural Morphology of Polyether-Ester-Sulfonate Copolymer Ionomers With Lithium and Sodium Counterions
deleteAdvanced Theory and Simulations
IF2.9
delete2026-07-02
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deleteJianchuan Liu; Jiaxin Song; Yaoyi Zhang; Shun Wang; Shuang Liu
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Electroosmotically Driven Casson Blood Flow in Stenosed Arteries Using the Levenberg–Marquardt Algorithm
deleteAdvanced Theory and Simulations
IF2.9
delete2026-06-30
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deleteSidra Batool; Dong Bo; Saima Noreen
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Broadband Mid-Infrared Metamaterial Absorption Device With High Absorption and Angular Stability
deleteAdvanced Theory and Simulations
IF2.9
delete2026-06-23
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deleteBaoyan Nie; Jun Zhu; Zao Yi; Shicai Xu; Chengcheng Wang; Sohail Ahmad
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Structural and Bonding Insights Into B8Cu3− Clusters: Dynamical Behavior Between Two Planar Aromatic Motifs
deleteAdvanced Theory and Simulations
IF2.9
delete2026-06-23
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deletePeter L. Rodríguez-Kessler; Alvaro Muñoz-Castro
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Machine Learning Assisted Exploration of Natural Monoamine Oxidase-B Inhibitors Through Molecular Docking, Structural Dynamics and Pharmacokinetic Evaluation
deleteAdvanced Theory and Simulations
IF2.9
delete2026-06-20
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deleteRam Lal (Swagat) Shrestha; Nirmal Parajuli; Sandeep Poudel Chhetri; Ashika Tamang; Manila Poudel; Shiva M.C.; Aakar Shrestha; Timila Shrestha; Samjhana Bharati; Binita Maharjan; Bishnu P. Marasini; Jhashanath Adhikari Subin
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Deep Learning-Driven Quantum Chemistry Descriptors for Predicting Electrophilicity Index in Small Organic Molecules
deleteAdvanced Theory and Simulations
IF2.9
delete2026-06-20
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deleteRinu Jacob; Ramanathan Padmanaban; Nashida Poonthottathil; Sundheep Radhakrishnan; Muhammed Jeneesh Kariyottukuniyil
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First-Principles Calculation of Cs2AgIrX6 (X = I/Br/Cl) Double perovskite and Multiscale Modelling of Cs2AgIrBr6 Solar Cell for Space Applications
deleteAdvanced Theory and Simulations
IF2.9
delete2026-06-19
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deleteChinmaya Kumar Pradhan; Srinivas Mattaparthi; Paramita Sarkar; Susanta Kumar Tripathy; Dipjyoti Das; Ashutosh Srivastav
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Deformation Prediction and Trajectory Tracking of a Multidirectional Bending Fiber-Reinforced Soft Pneumatic Actuator Using Deep Learning
deleteAdvanced Theory and Simulations
IF2.9
delete2026-06-18
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deleteXibo Wang; Size Ai; Jianzheng Wei
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Modeling-Assisted Insight Into High-Performance Perovskite Solar Cells Enabled by a Hybrid NiOx/SAM Hole Transport Layer
deleteAdvanced Theory and Simulations
IF2.9
delete2026-06-15
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deleteXiaokun Huang; Jiansheng Li; Ping Li; Linqin Jiang; Huihong Huang; Hehua Que; Hao Xiong; Yu Qiu
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Generalized Diffusion Theory for Radiative Transfer in Fully Anisotropic Scattering Media
deleteAdvanced Theory and Simulations
IF2.9
delete2026-06-15
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deleteErnesto Pini; Michele Giusfredi; Lorenzo Pattelli
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Computational Design and Performance Analysis of Lead-Free Ca3AsI3 Perovskite–MoS2-based Tandem Solar Cell
deleteAdvanced Theory and Simulations
IF2.9
delete2026-06-15
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deleteVani Mittal; Gautam K. Burdak; Shweta Dhakla; Parvesh K. Deendyal; Sarvesh Kumar; Abdullah A. Alshaikhi; Santosh K. Mahapatra; Manish K. Kashyap
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