Computational methods articles within Scientific Reports

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• Article
  27 May 2024 | Open Access

  From density functional theory to machine learning predictive models for electrical properties of spinel oxides

  • Yuval Elbaz
  •  & Maytal Caspary Toroker

• Article
  25 May 2024 | Open Access

  A new analytical model for bond strength between corroded steel strand and concrete

  • Hai Li
  • , Yiming Yang
  •  & Huang Tang

• Article
  24 May 2024 | Open Access

  Periodic open and closed resonators as a biosensor using two computational methods

  • Zaky A. Zaky
  • , M. Al-Dossari
  •  & Arafa H. Aly

• Article
  21 May 2024 | Open Access

  Optimization of machine tool settings for Spirac hypoid gears by controlling symmetry of contact paths

  • Jiamin Xuan
  • , Haitao Li
  •  & Wei Zhang

• Article
  21 May 2024 | Open Access

  Down-film as a new non-frame porous material for sound absorption

  • Tingying Zhang
  • , Jiyang Zhang
  •  & Kean Chen

• Article
  05 May 2024 | Open Access

  Stress and deformation analysis of the steel pipe arch integral lifting construction process of a continuous beam arch bridge

  • Hui Xiang
  • , Dadong Xia
  •  & Wei Chen

• Article
  02 May 2024 | Open Access

  Accelerating material property prediction using generically complete isometry invariants

  • Jonathan Balasingham
  • , Viktor Zamaraev
  •  & Vitaliy Kurlin

• Article
  26 April 2024 | Open Access

  Deep convolutional generative adversarial network for generation of computed tomography images of discontinuously carbon fiber reinforced polymer microstructures

  • Juliane Blarr
  • , Steffen Klinder
  •  & Kay A. Weidenmann

• Article
  20 April 2024 | Open Access

  Investigation of damping coefficients for elastic collision particles utilizing the acoustic frequency sampling method

  • Xinlin Shi
  • , Wenzhen Zhong
  •  & Dengchao Sun

• Article
  10 April 2024 | Open Access

  An integrated design concept evaluation model based on interval valued picture fuzzy set and improved GRP method

  • Qing Ma
  • , Zhe Chen
  •  & Jianing Wei

• Article
  03 April 2024 | Open Access

  Minimization of a ship's magnetic signature under external field conditions using a multi-dipole model

  • Miroslaw Woloszyn
  •  & Jarosław Tarnawski

• Article
  03 April 2024 | Open Access

  Deep learning hybridization for improved malware detection in smart Internet of Things

  • Abdulwahab Ali Almazroi
  •  & Nasir Ayub

• Article
  02 April 2024 | Open Access

  Efficient DNA-based data storage using shortmer combinatorial encoding

  • Inbal Preuss
  • , Michael Rosenberg
  •  & Leon Anavy

• Article
  07 March 2024 | Open Access

  Bi-stability in femtosecond laser ablation by MHz bursts

  • Andrius Žemaitis
  • , Mantas Gaidys
  •  & Mindaugas Gedvilas

• Article
  06 March 2024 | Open Access

  Exploring the lead-free halide Cs₂MGaBr₆ (M = Li, Na) double perovskites for sustainable energy applications

  • Mudasir Younis Sofi
  • , Mohd Shahid Khan
  •  & M. Ajmal Khan

• Article
  28 February 2024 | Open Access

  Electrically-driven modulation of flow patterns in liquid crystal microfludics

  • Kamil Fedorowicz
  •  & Robert Prosser

• Article
  04 February 2024 | Open Access

  Waveform shaping in photonic time-crystals

  • Ruey-Bing Hwang

• Article
  30 January 2024 | Open Access

  Theoretical optimisation of a novel gas sensor using periodically closed resonators

  • Zaky A. Zaky
  • , M. Al-Dossari
  •  & Arafa H. Aly

• Article
  26 January 2024 | Open Access

  Gas adsorption meets deep learning: voxelizing the potential energy surface of metal-organic frameworks

  • Antonios P. Sarikas
  • , Konstantinos Gkagkas
  •  & George E. Froudakis

• Article
  23 January 2024 | Open Access

  Fourier transform-based method for quantifying the three-dimensional orientation distribution of fibrous units

  • Riccardo Alberini
  • , Andrea Spagnoli
  •  & Gerhard A. Holzapfel

• Article
  22 January 2024 | Open Access

  Molecular dynamics simulations of displacement cascades in LiAlO₂ and LiAl₅O₈ ceramics

  • Ankit Roy
  • , Andrew M. Casella
  •  & Ram Devanathan

• Article
  19 January 2024 | Open Access

  A novel generalized Weibull Poisson G class of continuous probabilistic distributions with some copulas, properties and applications to real-life datasets

  • Atef F. Hashem
  • , M. A. Abdelkawy
  •  & Haitham M. Yousof

• Article
  16 January 2024 | Open Access

  Superconducting and charge-ordered states in the anisotropic t–J–U model

  • Yifan Feng
  • , Jie Lou
  •  & Yan Chen

• Article
  02 January 2024 | Open Access

  Rapid and accurate predictions of perfect and defective material properties in atomistic simulation using the power of 3D CNN-based trained artificial neural networks

  • Iman Peivaste
  • , Saba Ramezani
  •  & Salim Belouettar

• Article
  02 January 2024 | Open Access

  Numerical analysis of the porous structure of spherical activated carbons obtained from ion-exchange resins

  • Mirosław Kwiatkowski
  • , Ping He
  •  & Valentin Valtchev

• Article
  18 December 2023 | Open Access

  First principles-based design of lightweight high entropy alloys

  • Viacheslav Sorkin
  • , Zhi Gen Yu
  •  & Yong-Wei Zhang

• Article
  18 December 2023 | Open Access

  Data-driven analysis and prediction of stable phases for high-entropy alloy design

  • Iman Peivaste
  • , Ericmoore Jossou
  •  & Ahmed A. Tiamiyu

• Article
  16 December 2023 | Open Access

  Evolving information complexity of coarsening materials microstructures

  • J. M. Rickman
  • , K. Barmak
  •  & Matthew Patrick

• Article
  01 December 2023 | Open Access

  A lightweight transformer for faster and robust EBSD data collection

  • Harry Dong
  • , Sean Donegan
  •  & Yuejie Chi

• Article
  22 November 2023 | Open Access

  Design of high bulk moduli high entropy alloys using machine learning

  • Manjunadh Kandavalli
  • , Abhishek Agarwal
  •  & Kameswari Prasada Rao Ayyagari

• Article
  21 November 2023 | Open Access

  Crystal plasticity simulations with representative volume element of as-build laser powder bed fusion materials

  • Dmitry S. Bulgarevich
  • , Sukeharu Nomoto
  •  & Masahiko Demura

• Article
  16 November 2023 | Open Access

  Impacts investigation of gas barrier on effective thermal conductivity and service life of vacuum insulation panel

  • Mingxiao Shi
  • , Lixia Yang
  •  & Jiaxiang Zhang

• Article
  13 November 2023 | Open Access

  Constrained DFT-based magnetic machine-learning potentials for magnetic alloys: a case study of Fe–Al

  • Alexey S. Kotykhov
  • , Konstantin Gubaev
  •  & Ivan S. Novikov

• Article
  06 November 2023 | Open Access

  Improved maximum likelihood method for P-S-N curve fitting method with small number specimens and application in T-welded joint

  • Wenfei Liu
  • , Li Zhang
  •  & Hailang Liu

• Article
  01 November 2023 | Open Access

  Optimizing of particle accelerated rotor parameters using the discrete element method

  • Bo Sun
  • , Shizhong Wei
  •  & Shuaiwu Tong

• Article
  27 October 2023 | Open Access

  Comprehensive constitutive modeling and analysis of multi-elastic polydimethylsiloxane (PDMS) for wearable device simulations

  • Nora Asyikin Zulkifli
  • , Geon Dae Moon
  •  & Sungwon Lee

• Article
  23 October 2023 | Open Access

  Investigating the atomic behavior of carbon nanotubes as nanopumps

  • Mehran Shahryari
  • , Akbar Nazari-Golshan
  •  & Mohsen Abedi

• Article
  20 October 2023 | Open Access

  Thermodynamic model of the oxidation of Ln-doped UO₂

  • V. L. Vinograd
  • , A. A. Bukaemskiy
  •  & G. Modolo

• Article
  16 October 2023 | Open Access

  Thermal-structural hybrid Lagrangian solver and numerical simulation-based correction of shape deformation of stainless-steel parts produced by laser powder bed fusion

  • Ilya Tsivilskiy
  •  & Igor Shishkovsky

• Article
  11 October 2023 | Open Access

  Analysis and improvement of human-induced vibration comfort of articulated steel pedestrian bridges

  • Shuo Yang
  •  & Xiaojun Ning

• Article
  10 October 2023 | Open Access

  Atomistic insights into adhesion characteristics of tungsten on titanium nitride using steered molecular dynamics with machine learning interatomic potential

  • Eunseog Cho
  • , Won-Joon Son
  •  & Kyoungmin Min

• Article
  30 September 2023 | Open Access

  Jahn–Teller distortion in Sr₂FeO₄: group-theoretical analysis and hybrid DFT calculations

  • Guntars Zvejnieks
  • , Yuri Mastrikov
  •  & Denis Gryaznov

• Article
  28 September 2023 | Open Access

  Picosecond to microsecond dynamics of X-ray irradiated materials at MHz pulse repetition rate

  • Vladimir Lipp
  • , Jan Grünert
  •  & Beata Ziaja

• Article
  14 September 2023 | Open Access

  Magnetization reversals in core–shell sphere clusters: finite-element micromagnetic simulation and machine learning analysis

  • Hyeon-Kyu Park
  •  & Sang-Koog Kim

• Article
  08 September 2023 | Open Access

  Discrete Element Analysis of Shape Effect on the Shear Behaviors of Ballast

  • Wenjie Hou
  • , Ang Li
  •  & Weimin Song

• Article
  02 September 2023 | Open Access

  Model-independent quantum phases classifier

  • F. Mahlow
  • , F. S. Luiz
  •  & F. F. Fanchini

• Article
  29 August 2023 | Open Access

  Oxygen vacancies induced band gap narrowing for efficient visible-light response in carbon-doped TiO₂

  • Sujun Guan
  • , Yanling Cheng
  •  & Yun Lu

• Article
  29 August 2023 | Open Access

  Structure and conductivity of ionomer in PEM fuel cell catalyst layers: a model-based analysis

  • W. Olbrich
  • , T. Kadyk
  •  & J. Gostick

• Article
  10 August 2023 | Open Access

  A metacontinuum model for phase gradient metasurfaces

  • Giorgio Palma
  •  & Umberto Iemma

• Article
  07 August 2023 | Open Access

  A data-driven reduced-order surrogate model for entire elastoplastic simulations applied to representative volume elements

  • S. Vijayaraghavan
  • , L. Wu
  •  & L. A. A. Beex