Atomistic models articles within Scientific Reports

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• Article
  29 May 2024 | Open Access

  DFT study on \(\hbox {CO}_{2}\) capture using boron, nitrogen, and phosphorus-doped \(\hbox {C}_{20}\) in the presence of an electric field

  • Parham Rezaee
  • , Shervin Alikhah Asl
  •  & Malik Maaza

• Article
  26 March 2024 | Open Access

  Explaining the entropy forming ability for carbides with the effective atomic size mismatch

  • Andreas Kretschmer
  •  & Paul Heinz Mayrhofer

• Article
  16 March 2024 | Open Access

  Influence of nano-BN inclusion and mechanism involved on aluminium-copper alloy

  • Ziqi Zhang
  • , Qi Zeng
  •  & Rong Li

• 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
  27 December 2023 | Open Access

  Impact of crystalline orientation on Cu–Cu solid-state bonding behavior by molecular dynamics simulations

  • Hiroaki Tatsumi
  • , C. R. Kao
  •  & Hiroshi Nishikawa

• Article
  18 December 2023 | Open Access

  First principles-based design of lightweight high entropy alloys

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

• Article
  14 December 2023 | Open Access

  Machine learning and atomistic origin of high dielectric permittivity in oxides

  • Yuho Shimano
  • , Alex Kutana
  •  & Ryoji Asahi

• Article
  11 November 2023 | Open Access

  Ab initio structural dynamics of pure and nitrogen-containing amorphous carbon

  • Brad A. Steele
  • , Sorin Bastea
  •  & I-Feng W. Kuo

• 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
  26 August 2023 | Open Access

  Predicting elastic and plastic properties of small iron polycrystals by machine learning

  • Marcin Mińkowski
  •  & Lasse Laurson

• Article
  28 July 2023 | Open Access

  Simulations of magnetization reversal in FM/AFM bilayers with THz frequency pulses

  • Joel Hirst
  • , Sergiu Ruta
  •  & Thomas Ostler

• Article
  13 July 2023 | Open Access

  Interface microstructure effects on dynamic failure behavior of layered Cu/Ta microstructures

  • Rajesh Kumar
  • , Jie Chen
  •  & Avinash M. Dongare

• Article
  28 June 2023 | Open Access

  First-principles demonstration of band filling-induced significant improvement in thermodynamic stability and mechanical properties of Sc\(_{1-x}\)Ta\(_{x}\)B\(_{2}\) solid solutions

  • Kunpot Mopoung
  • , Annop Ektarawong
  •  & Björn Alling

• Article
  22 May 2023 | Open Access

  Impact of d-states on transition metal impurity diffusion in TiN

  • Ganesh Kumar Nayak
  • , David Holec
  •  & Martin Zelený

• Article
  31 March 2023 | Open Access

  Charge-optimized many-body interaction potential for AlN revisited to explore plasma–surface interactions

  • Tobias Gergs
  • , Thomas Mussenbrock
  •  & Jan Trieschmann

• Article
  14 February 2023 | Open Access

  Magnetization dynamics at finite temperature in CoFeB–MgO based MTJs

  • Sutee Sampan-A-Pai
  • , Rattaphon Phoomatna
  •  & Phanwadee Chureemart

• Article
  12 January 2023 | Open Access

  Cu₃Sn joint based on transient liquid phase bonding of Cu@Cu₆Sn₅ core–shell particles

  • Jintao Wang
  • , Jianqiang Wang
  •  & Hongtao Chen

• Article
  04 January 2023 | Open Access

  Addressing diffusion behavior and impact in an epoxy–amine cure system using molecular dynamics simulations

  • Sung Hyun Kwon
  • , Haisu Kang
  •  & Seung Geol Lee

• Article
  27 December 2022 | Open Access

  Mechanical and gas adsorption properties of graphene and graphynes under biaxial strain

  • Raphael B. de Oliveira
  • , Daiane Damasceno Borges
  •  & Leonardo D. Machado

• Article
  09 December 2022 | Open Access

  Energetic and atomic structural analyses of the screw dislocation absorption at tilt grain boundaries in BCC-Fe

  • Chiharu Kura
  • , Masato Wakeda
  •  & Takahito Ohmura

• Article
  29 November 2022 | Open Access

  In silico study on probing atomistic insights into structural stability and tensile properties of Fe-doped hydroxyapatite single crystals

  • Subhadip Basu
  • , Shubhadeep Nag
  •  & Bikramjit Basu

• Article
  19 October 2022 | Open Access

  Investigation of the effect of fly ash content on the bonding performance of CFRP-concrete interface in sulfate environment

  • Shengwei Liu
  • , Qi Li
  •  & Gaoming Jin

• Article
  21 September 2022 | Open Access

  MISPR: an open-source package for high-throughput multiscale molecular simulations

  • Rasha Atwi
  • , Matthew Bliss
  •  & Nav Nidhi Rajput

• Article
  03 August 2022 | Open Access

  Molecular dynamics analysis of elastic properties and new phase formation during amorphous ices transformations

  • Anastasiia Garkul
  •  & Vladimir Stegailov

• Article
  26 July 2022 | Open Access

  Solid-state bonding behavior between surface-nanostructured Cu and Au: a molecular dynamics simulation

  • Hiroaki Tatsumi
  • , C. R. Kao
  •  & Hiroshi Nishikawa

• Article
  04 July 2022 | Open Access

  Atomistic weak interaction criterion for the specificity of liquid metal embrittlement

  • Masatake Yamaguchi
  • , Tomohito Tsuru
  •  & Eiji Abe

• Article
  18 May 2022 | Open Access

  Octahedral oxide glass network in ambient pressure neodymium titanate

  • Stephen K. Wilke
  • , Oliver L. G. Alderman
  •  & Richard Weber

• Article
  04 May 2022 | Open Access

  Brønsted acidity in zeolites measured by deprotonation energy

  • Michal Trachta
  • , Roman Bulánek
  •  & Miroslav Rubeš

• Article
  26 April 2022 | Open Access

  Topology dependence of skyrmion Seebeck and skyrmion Nernst effect

  • Markus Weißenhofer
  •  & Ulrich Nowak

• Article
  23 April 2022 | Open Access

  Atomistic and machine learning studies of solute segregation in metastable grain boundaries

  • Yasir Mahmood
  • , Maher Alghalayini
  •  & Fadi Abdeljawad

• Article
  19 April 2022 | Open Access

  Cationic vacancies as defects in honeycomb lattices with modular symmetries

  • Godwill Mbiti Kanyolo
  •  & Titus Masese

• Article
  05 April 2022 | Open Access

  Effect of pulse laser frequency on PLD growth of LuFeO₃ explained by kinetic simulations of in-situ diffracted intensities

  • Vít Gabriel
  • , Pavel Kocán
  •  & Václav Holý

• Article
  09 March 2022 | Open Access

  Multiscale simulation approach to investigate the binder distribution in catalyst layers of high-temperature polymer electrolyte membrane fuel cells

  • Sung Hyun Kwon
  • , So Young Lee
  •  & Seung Geol Lee

• Article
  25 February 2022 | Open Access

  Atomic-scale insights on the formation of ordered arrays of edge dislocations in Ge/Si(001) films via molecular dynamics simulations

  • Luca Barbisan
  • , Anna Marzegalli
  •  & Francesco Montalenti

• Article
  07 January 2022 | Open Access

  Electronic structure and thermal conductance of the MASnI₃/Bi₂Te₃ interface: a first-principles study

  • Masayuki Morimoto
  • , Shoya Kawano
  •  & Satoshi Iikubo

• Article
  20 December 2021 | Open Access

  Molecular dynamics simulation study of doxorubicin adsorption on functionalized carbon nanotubes with folic acid and tryptophan

  • Tahereh Arabian
  • , Sepideh Amjad-Iranagh
  •  & Rouein Halladj

• Article
  06 December 2021 | Open Access

  Effect of laser-induced ultrasound treatment on material structure in laser surface treatment for selective laser melting applications

  • Ivan A. Ivanov
  • , Vladimir S. Dub
  •  & Konstantin E. Kuper

• Article
  09 November 2021 | Open Access

  Amyloid-beta peptide (25–35) triggers a reorganization of lipid membranes driven by temperature changes

  • Oleksandr Ivankov
  • , Tatiana N. Murugova
  •  & Norbert Kučerka

• Article
  26 October 2021 | Open Access

  Molecular dynamics simulations of ion beam irradiation on graphene/MoS₂ heterostructure

  • Xin Wu
  •  & Xiaobao Zhu

• Article
  14 October 2021 | Open Access

  Modeling of abnormal grain growth in (111) oriented and nanotwinned copper

  • A. M. Gusak
  • , Kuan-Ju Chen
  •  & Chih Chen

• Article
  06 October 2021 | Open Access

  Effective Landé factors for an electrostatically defined quantum point contact in silicene

  • Bartłomiej Rzeszotarski
  • , Alina Mreńca-Kolasińska
  •  & Bartłomiej Szafran

• Article
  28 September 2021 | Open Access

  Excess free volume and structural properties of inert gas condensation synthesized nanoparticles based CuZr nanoglasses

  • Kaifeng Zheng
  • , Suyue Yuan
  •  & Paulo S. Branicio

• Article
  16 July 2021 | Open Access

  Molecular dynamics of rolling and twisting motion of amorphous nanoparticles

  • Philipp Umstätter
  •  & Herbert M. Urbassek

• Article
  11 June 2021 | Open Access

  A new family of copper-based MXenes

  • R. Ponce-Pérez
  • , S. J. Gutierrez-Ojeda
  •  & María G. Moreno-Armenta

• Article
  07 June 2021 | Open Access

  First principles computation of composition dependent elastic constants of omega in titanium alloys: implications on mechanical behavior

  • R. Salloom
  • , S. A. Mantri
  •  & S. G. Srinivasan

• Article
  10 May 2021 | Open Access

  Fingerprinting shock-induced deformations via diffraction

  • Avanish Mishra
  • , Cody Kunka
  •  & Avinash M. Dongare

• Article
  04 May 2021 | Open Access

  Laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations

  • Sean Locker
  • , Sushmit Goyal
  •  & Craig Ungaro

• Article
  26 April 2021 | Open Access

  Nonadiabatic dynamics of cobalt tricarbonyl nitrosyl for ligand dissociation induced by electronic excitation

  • Yeonghun Lee
  • , Grigory Kolesov
  •  & Kyeongjae Cho

• Article
  19 March 2021 | Open Access

  Surface localized magnetism in transition metal doped alumina

  • Erik C. Nykwest
  • , Dennis Trujillo
  •  & S. Pamir Alpay

• Article
  24 February 2021 | Open Access

  Competing nucleation of single- and double-layer Guinier–Preston zones in Al–Cu alloys

  • Hiroshi Miyoshi
  • , Hajime Kimizuka
  •  & Shigenobu Ogata