| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A first-principles study of band structure modulation at TiO2 heterogeneous interfaces
|
Li, Shuai
|
|
|
247 |
C |
p.
|
artikel
|
| 2 |
Anions’ Radii — New data points calibrated to match Shannon’s table
|
Alsalman, Mohammed A.
|
|
|
247 |
C |
p.
|
artikel
|
| 3 |
A study of the role of data and model uncertainty in active learning
|
Li, Yahao
|
|
|
247 |
C |
p.
|
artikel
|
| 4 |
Atomic mechanisms of oxidative behavior of ferrochromium alloys by water-oxygen environment
|
Zhu, Zongxiao
|
|
|
247 |
C |
p.
|
artikel
|
| 5 |
Atomic structure modelling and its electronic states analysis of aluminium-related bismuth active centre (BAC-Al) in bismuth-doped optical fibre
|
Zhu, Weirun
|
|
|
247 |
C |
p.
|
artikel
|
| 6 |
Corrigendum to “Two-dimensional arsenene/HfNBr van der Waals heterojunction as water splitting photocatalyst: First-principles predictions” [Comput. Mater. Sci. 246 (2025) 113391]
|
Zhou, Bowei
|
|
|
247 |
C |
p.
|
artikel
|
| 7 |
Cross-luminescence in BaF 2 crystals doped with M 3 + and RE 3 + ions: Hybrid density functional theory study
|
Platonenko, Alexander
|
|
|
247 |
C |
p.
|
artikel
|
| 8 |
Crystal plasticity study on deformation behavior of dual-phase Ti alloy under biaxial loading conditions
|
Liu, Zixiang
|
|
|
247 |
C |
p.
|
artikel
|
| 9 |
Data-driven 2D grain growth microstructure prediction using deep learning and spectral graph theory
|
Niño, José
|
|
|
247 |
C |
p.
|
artikel
|
| 10 |
Data driven studies of magnetic ground state and transition temperature in two-dimensional magnets
|
Wang, Weidong
|
|
|
247 |
C |
p.
|
artikel
|
| 11 |
Demagnetization field simulation in hexagonal magnetic materials via Fast Fourier Transform
|
Yang, Teng
|
|
|
247 |
C |
p.
|
artikel
|
| 12 |
Density functional theory to decrypt metal-organic framework-A review
|
Davis, Shinta
|
|
|
247 |
C |
p.
|
artikel
|
| 13 |
Descriptors based on the density of states for efficient machine learning of grain-boundary segregation energies
|
Dösinger, Christoph
|
|
|
247 |
C |
p.
|
artikel
|
| 14 |
Developing Mode I cohesive traction laws for crystalline Ultra-high molecular weight polyethylene interphases using molecular dynamics simulations
|
Mukherjee, I.A.
|
|
|
247 |
C |
p.
|
artikel
|
| 15 |
DFT and AIMD studies on the conversion and decomposition of Li2S2 to Li2S on 2D-FeS2
|
Zhao, Fen-Ning
|
|
|
247 |
C |
p.
|
artikel
|
| 16 |
Editorial Board
|
|
|
|
247 |
C |
p.
|
artikel
|
| 17 |
Effect of change in number of electrons to optical properties and surface plasmon resonance of noble metals
|
Riswan, Muhammad
|
|
|
247 |
C |
p.
|
artikel
|
| 18 |
Effect of Cr segregation on grain growth in nanocrystalline α -Fe alloy: A multiscale modeling approach
|
Guin, Sandip
|
|
|
247 |
C |
p.
|
artikel
|
| 19 |
Efficient structure-informed featurization and property prediction of ordered, dilute, and random atomic structures
|
Krajewski, Adam M.
|
|
|
247 |
C |
p.
|
artikel
|
| 20 |
Engineering the optoelectronic properties of ZnS (1100) surface using selected 3d transition metal dopants for enhanced Photoelectrochemical water Splitting: A DFT study
|
Kiptarus, J.J.
|
|
|
247 |
C |
p.
|
artikel
|
| 21 |
Enlightenment the dynamic behavior of norbornene–modified ’click’ 4–arm polyethylene glycol hydrogel: Delving into framework properties and transport properties through molecular dynamics simulations
|
Das, Rontu
|
|
|
247 |
C |
p.
|
artikel
|
| 22 |
Erratum to “A mesoscopic computer model for reinforcement in filled and strain-crystallizing elastomer networks” [Comput. Mater. Sci. 246 (2025) 113374]
|
Tarrach, Lena
|
|
|
247 |
C |
p.
|
artikel
|
| 23 |
4 f Electron Localization–Delocalization studies in CeMg 3 and PrMg 3 alloys under Pressure
|
Rout, Kabita
|
|
|
247 |
C |
p.
|
artikel
|
| 24 |
First-Principles study for the influence of ion vacancies on the doped Cr3+ and transition dipole moment in anti-perovskite structure La3(SiN2O2)N
|
Zhang, Meng
|
|
|
247 |
C |
p.
|
artikel
|
| 25 |
First-principles study on TiC/TiN heterogeneous nucleation interface in high-titanium steel
|
Huang, Longxiao
|
|
|
247 |
C |
p.
|
artikel
|
| 26 |
How accurate is density functional theory at high pressures?
|
Chen, Ching-Chien
|
|
|
247 |
C |
p.
|
artikel
|
| 27 |
Impacts of point defects on shallow doping in cubic boron arsenide: A first principles study
|
Zhou, Shuxiang
|
|
|
247 |
C |
p.
|
artikel
|
| 28 |
Improved design method for gas carburizing process through data-driven and physical information
|
Wang, Xuefei
|
|
|
247 |
C |
p.
|
artikel
|
| 29 |
Insights into the soft brittle-to-ductile transition from discrete dislocation dynamics
|
Brumblay, Hunter K.
|
|
|
247 |
C |
p.
|
artikel
|
| 30 |
Interpretable MA-island clusters and fingerprints relating bainite microstructures to composition and processing temperature
|
Kumar, Vinod
|
|
|
247 |
C |
p.
|
artikel
|
| 31 |
Investigating the ferroelectric phases of sodium niobate: A computational approach
|
Alvarenga, Jesus A.M.
|
|
|
247 |
C |
p.
|
artikel
|
| 32 |
Machine learning and density functional theory-based analysis of the surface reactivity of high entropy alloys: The case of H atom adsorption on CoCuFeMnNi
|
Padama, Allan Abraham B.
|
|
|
247 |
C |
p.
|
artikel
|
| 33 |
Mechanical properties of the multilayer polymer films: Molecular dynamics simulations
|
Melnikova, Sofia D.
|
|
|
247 |
C |
p.
|
artikel
|
| 34 |
Mechanical property prediction of random copolymers using uncertainty-based active learning
|
Chang, Wei-Che
|
|
|
247 |
C |
p.
|
artikel
|
| 35 |
Mechanical tuning of three-dimensional graphene network materials through geometric hybridization
|
Yilmaz, Osman Furkan
|
|
|
247 |
C |
p.
|
artikel
|
| 36 |
Metal-organic framework formation by [Fe4S4] clusters offers promising electrochemical performance
|
Keshavarz, Fatemeh
|
|
|
247 |
C |
p.
|
artikel
|
| 37 |
Microscopic deformation mechanism of inelasticity in graphene foams under quasi-static tension and compression
|
Yang, Tian
|
|
|
247 |
C |
p.
|
artikel
|
| 38 |
Mo2B2O2-supported Cu and Ni heterogeneous dual atom catalysts for oxygen reduction reactions and oxygen evolution reactions
|
Wang, Erpeng
|
|
|
247 |
C |
p.
|
artikel
|
| 39 |
Molecular dynamics simulation of excess vacancy formation during rapid solidification of pure metals
|
Yazawa, Tomoya
|
|
|
247 |
C |
p.
|
artikel
|
| 40 |
Multi-model Monte Carlo estimation for crystal plasticity structure–property simulations of additively manufactured metals
|
Pribe, Joshua D.
|
|
|
247 |
C |
p.
|
artikel
|
| 41 |
N-body interatomic potential for molecular dynamics simulations of V-Cr-Nb-Mo-Ta-W system
|
Maksimenko, V.N.
|
|
|
247 |
C |
p.
|
artikel
|
| 42 |
New structures of Rb 2 O and Cs 2 O stable at high pressures
|
Mezentseva, Anastassiya V.
|
|
|
247 |
C |
p.
|
artikel
|
| 43 |
Performance analysis of doped zigzag graphene nanoribbon-based device for practical electronic applications using first principle approach
|
Rub Ansari, Hammadur
|
|
|
247 |
C |
p.
|
artikel
|
| 44 |
Phase field numerical model for simulating the diffusion controlled stress corrosion cracking phenomena in anisotropic material
|
Mathew, Christian C
|
|
|
247 |
C |
p.
|
artikel
|
| 45 |
Plumbene a promising material for future technology: A review
|
Das, D.K.
|
|
|
247 |
C |
p.
|
artikel
|
| 46 |
Pressure waves induced by the bcc-hcp phase transition in dynamically loaded single crystal iron
|
Amadou, N.
|
|
|
247 |
C |
p.
|
artikel
|
| 47 |
Rapid prediction of the corrosion behaviour of coated biodegradable magnesium alloys using phase field simulation and machine learning
|
Ma, Songyun
|
|
|
247 |
C |
p.
|
artikel
|
| 48 |
Retraction notice to “Influence of At%Ce on the electronic structure and mechanical properties of Al-Ce compounds from first-principles calculations” [Comput. Mater. Sci. 233 (2024) 112691]
|
Wang, Haitao
|
|
|
247 |
C |
p.
|
artikel
|
| 49 |
Role of Zr in Cu-rich single-phase and nanocomposite Cu-Zr: Molecular dynamics and experimental study
|
Houska, J.
|
|
|
247 |
C |
p.
|
artikel
|
| 50 |
Second nearest-neighbor modified embedded-atom method interatomic potentials for the Zr-X (X = Co, Fe, Ni) binary alloys
|
Ostovari Moghaddam, Ahmad
|
|
|
247 |
C |
p.
|
artikel
|
| 51 |
Simulation of stochastic discrete dislocation dynamics in ductile Vs brittle materials
|
Chhetri, Santosh
|
|
|
247 |
C |
p.
|
artikel
|
| 52 |
Size scalability of Monte Carlo simulations applied to oxidized polypyrrole systems
|
Helmick, Greg
|
|
|
247 |
C |
p.
|
artikel
|
| 53 |
Spin-mixing in Janus Cd2XY (X/Y = S, Se and Te) induced by Rashba SOC effect
|
He, Xinyu
|
|
|
247 |
C |
p.
|
artikel
|
| 54 |
Structural, electronic, and optical properties of two-dimensional bilayer MgCl2 intercalated with Be and Mg single atom: Insulator to semiconductor transformation
|
Shehzad, Nasir
|
|
|
247 |
C |
p.
|
artikel
|
| 55 |
Surrogate modeling of microstructure prediction in additive manufacturing
|
Senthilnathan, Arulmurugan
|
|
|
247 |
C |
p.
|
artikel
|
| 56 |
Ternary transition-metal nitride halide monolayers MNI (M = Zr, Hf) with low thermal conductivity and high thermoelectric figure of merit
|
Anbarasan, Radhakrishnan
|
|
|
247 |
C |
p.
|
artikel
|
| 57 |
The effects of biaxial strain and sulfur/boron doping on the photocatalytic performance of the g-C3N5 system: A first-principles study
|
Yao, Yongde
|
|
|
247 |
C |
p.
|
artikel
|
| 58 |
Thermal conductivity predictions in monolayer MoSi2N4: Integrating neural network potentials with phonon scattering analysis
|
Du, Yunzhen
|
|
|
247 |
C |
p.
|
artikel
|
| 59 |
Time series forecasting of multiphase microstructure evolution using deep learning
|
Tiwari, Saurabh
|
|
|
247 |
C |
p.
|
artikel
|
| 60 |
Ultrafast water diffusion along the interface between oxidized and pristine regions in graphene oxide: Reactive molecular dynamics study
|
Zelenina, Anastasia
|
|
|
247 |
C |
p.
|
artikel
|
| 61 |
Utilizing deep learning for swift analysis of high-throughput spectroscopic ellipsometry data on anodized oxides of valve metals
|
He, Xiaocha
|
|
|
247 |
C |
p.
|
artikel
|
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