| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio molecular dynamics simulations on the combustion mechanism of Al/Fe2O3 nanothermite at various temperatures
|
Xue, Chuang
|
|
|
246 |
C |
p.
|
artikel
|
| 2 |
Ab-Initio study of water molecule adsorption on monoclinic Scheelite-Type BiVO4 surfaces
|
Toprek, Dragan
|
|
|
246 |
C |
p.
|
artikel
|
| 3 |
Accelerating ensemble uncertainty estimates in supervised materials property regression models
|
Agrawal, Vidit
|
|
|
246 |
C |
p.
|
artikel
|
| 4 |
A comprehensive investigation on the performance of reconstruction of noncircular fiber-representative volume elements in unidirectional composites using diffusion generative models
|
Jin, Seong-Won
|
|
|
246 |
C |
p.
|
artikel
|
| 5 |
A DFT study on the role of excitons and electric field-induced symmetry breaking and topological properties of ZrBr
|
Zergou, Ismail
|
|
|
246 |
C |
p.
|
artikel
|
| 6 |
A finite difference informed random walker (FDiRW) solver for strongly inhomogeneous diffusion problems
|
Mao, Zirui
|
|
|
246 |
C |
p.
|
artikel
|
| 7 |
A Finite Difference informed Random Walk solver for simulating radiation defect evolution in polycrystalline structures with strongly inhomogeneous diffusivity
|
Mao, Zirui
|
|
|
246 |
C |
p.
|
artikel
|
| 8 |
A GPT-assisted iterative method for extracting domain knowledge from a large volume of literature of electromagnetic wave absorbing materials with limited manually annotated data
|
Dai, Dongbo
|
|
|
246 |
C |
p.
|
artikel
|
| 9 |
A Lennard-Jones potential based cohesive zone model and its application in multiscale damage simulation of graphene reinforced nanocomposites
|
Pang, Miao
|
|
|
246 |
C |
p.
|
artikel
|
| 10 |
Alkali-free aluminoborosilicate glass with high elastic modulus and low thermal expansion coefficient designed by structure gene modeling: Molecular dynamics simulations
|
Zhang, Lulu
|
|
|
246 |
C |
p.
|
artikel
|
| 11 |
A mesoscopic computer model for reinforcement in filled and strain-crystallizing elastomer networks
|
Tarrach, Lena
|
|
|
246 |
C |
p.
|
artikel
|
| 12 |
A molecular study of CO2 adsorption performance of functionalized Mg-MOF-74 at different water vapor concentrations and pressures
|
Jiang, Feng
|
|
|
246 |
C |
p.
|
artikel
|
| 13 |
Analysis of microstructure uncertainty propagation in fibrous composites Empowered by Physics-Informed, semi-supervised machine learning
|
Zhou, Qianyu
|
|
|
246 |
C |
p.
|
artikel
|
| 14 |
A novel method for measuring the effective permeability of a μ-metal magnetic shield
|
Ding, Zhichao
|
|
|
246 |
C |
p.
|
artikel
|
| 15 |
A skeletonization-based approach for individual fiber separation in tomography images of biocomposites
|
Verho, Tuukka
|
|
|
246 |
C |
p.
|
artikel
|
| 16 |
Atomic insights into the oxidation behavior of NiAl alloys in oxygen environments: A ReaxFF molecular dynamics study
|
Qu, Dingfeng
|
|
|
246 |
C |
p.
|
artikel
|
| 17 |
Atomistic simulation and machine learning predictions of mechanical response in nanotube-polymer composites considering filler morphology and aggregation
|
Ghasemi, Hamid
|
|
|
246 |
C |
p.
|
artikel
|
| 18 |
Atomistic study of selenium doping effects on the mechanical properties of zinc-blende and wurtzite CdTe nanowires
|
Azad, Md. Nadeem
|
|
|
246 |
C |
p.
|
artikel
|
| 19 |
A unified thermodynamic modeling approach for amorphous shape memory polymers
|
Duan, Hao
|
|
|
246 |
C |
p.
|
artikel
|
| 20 |
Best practices for fitting machine learning interatomic potentials for molten salts: A case study using NaCl-MgCl2
|
Attarian, Siamak
|
|
|
246 |
C |
p.
|
artikel
|
| 21 |
Breakdown mechanism of MoO3 passive film: Electrochemical measurements and first-principles calculations
|
Sun, Liangbo
|
|
|
246 |
C |
p.
|
artikel
|
| 22 |
Bulk pentagon carbon allotrope and its properties
|
He, Chunshan
|
|
|
246 |
C |
p.
|
artikel
|
| 23 |
Coexisting Type-I nodal Loop, Hybrid nodal loop and nodal surface in electride Li5Sn
|
Shen, Xunan
|
|
|
246 |
C |
p.
|
artikel
|
| 24 |
Combining machine learning and molecular dynamics to predict strength-toughness and energy dissipation mechanisms of hybrid double-crosslinked CNT networks
|
Wu, Fangshun
|
|
|
246 |
C |
p.
|
artikel
|
| 25 |
Combining the first-principles calculations with kinetic Monte Carlo simulations of LaNi5-graphene heterojunctions as hydrogen storage materials
|
Wu, Junxian
|
|
|
246 |
C |
p.
|
artikel
|
| 26 |
Complex investigation of XF3(X = Gd, Tb, Dy, Ho and Er) fluorides under pressure: An ab-initio perspective
|
Burganova, Regina M.
|
|
|
246 |
C |
p.
|
artikel
|
| 27 |
Computational homogenization of a physically-based crystal plasticity law for irradiated bainitic steels
|
Chaix, Loïc
|
|
|
246 |
C |
p.
|
artikel
|
| 28 |
Computational insights into the tailoring of photoelectric properties in graphene quantum dot-Ru(II) polypyridyl nanocomposites
|
Cui, Peng
|
|
|
246 |
C |
p.
|
artikel
|
| 29 |
Computational prediction of a new metallic silicon allotrope
|
Wang, Jiaqi
|
|
|
246 |
C |
p.
|
artikel
|
| 30 |
Construction of Al–Si interatomic potential based on Bayesian active learning
|
Liu, Xuedong
|
|
|
246 |
C |
p.
|
artikel
|
| 31 |
Contribution of multiple trapped centers to the transport properties and scattering processes in perovskite systems
|
Moualhi, Youssef
|
|
|
246 |
C |
p.
|
artikel
|
| 32 |
Corrigendum to “ρ-CP: Open source dislocation density based crystal plasticity framework for simulating temperature- and strain rate-dependent deformation” [Comput. Mater. Sci. 224 (2023) 112182]
|
Patra, Anirban
|
|
|
246 |
C |
p.
|
artikel
|
| 33 |
Corrigendum to “Designing plausible catalysts for synthesis of zingerone from vanillin and acetone via aldol condensation reaction on O-terminated M3C2-MXenes” [Comput. Mater. Sci. 246 (2025) 113469]
|
Feng, Yan
|
|
|
246 |
C |
p.
|
artikel
|
| 34 |
Creep rafting fracture and strain properties of overheating Co-based superalloy: Crystal plasticity phase-field simulation
|
Shi, Shujing
|
|
|
246 |
C |
p.
|
artikel
|
| 35 |
Cu(111)-supported W3Ox clusters: Stoichiometry and symmetry effects on CO2 activation and dissociation
|
Hurtado-Aular, Oscar
|
|
|
246 |
C |
p.
|
artikel
|
| 36 |
Data driven insights into the characteristics of wide bandgap semiconductors in 2D materials
|
Balasubramanian, Karthik
|
|
|
246 |
C |
p.
|
artikel
|
| 37 |
Deep learning-based neural network potential for investigating the synergistic effect of H and He in BCC-Fe
|
Wu, Fengnan
|
|
|
246 |
C |
p.
|
artikel
|
| 38 |
Deep operator network surrogate for phase-field modeling of metal grain growth during solidification
|
Ciesielski, Danielle
|
|
|
246 |
C |
p.
|
artikel
|
| 39 |
Density functional theory analysis of novel ZrO2 polymorphs: Unveiling structural stability, electronic structure, vibrational and optical properties
|
Balakrishnan, Kanimozhi
|
|
|
246 |
C |
p.
|
artikel
|
| 40 |
Density functional theory based characterization of point defects in two-dimensional Zn2(V,Nb,Ta)N3 ternary nitrides
|
Kistanov, Andrey A.
|
|
|
246 |
C |
p.
|
artikel
|
| 41 |
Density functional theory investigation of hypervalent iodine KICl2 passivation at PbI2 vacancy sites on the MAPbI3 surface
|
Supatutkul, Chumpol
|
|
|
246 |
C |
p.
|
artikel
|
| 42 |
Density functional theory studies of Pd and PtxPd1–x bimetallic catalysts for the H2/O2 recombination reaction
|
Botha, L.M.
|
|
|
246 |
C |
p.
|
artikel
|
| 43 |
Designing hybrid descriptors for improved machine learning models in atomistic materials science simulations
|
Dézaphie, Alexandre
|
|
|
246 |
C |
p.
|
artikel
|
| 44 |
Designing plausible catalysts for synthesis of zingerone from vanillin and acetone via aldol condensation reaction on O-terminated M3C2-MXenes
|
Feng, Yan
|
|
|
246 |
C |
p.
|
artikel
|
| 45 |
Diffusivity in metallic beryllium: The case of the H, C, N and O species
|
Connétable, Damien
|
|
|
246 |
C |
p.
|
artikel
|
| 46 |
Discovery of novel silicon allotropes with optimized band gaps to enhance solar cell efficiency through evolutionary algorithms and machine learning
|
Yaghoobi, Mostafa
|
|
|
246 |
C |
p.
|
artikel
|
| 47 |
Dislocation mobility function as a key to understanding plasticity of refractory metals and alloys
|
Starikov, S.
|
|
|
246 |
C |
p.
|
artikel
|
| 48 |
Edge- and vertex-originated differences between nanoparticles and nanovoids: A density functional theory study of face-centered-cubic Al
|
Ishii, Akio
|
|
|
246 |
C |
p.
|
artikel
|
| 49 |
Editorial Board
|
|
|
|
246 |
C |
p.
|
artikel
|
| 50 |
Effect of lithium and transition metals embedding on electronic and thermal transport properties of twin graphene
|
Li, Wentao
|
|
|
246 |
C |
p.
|
artikel
|
| 51 |
Effect of nanoscale surface oxide layers on the cold spray of commercially pure titanium and Ti–6Al–4V powders
|
Vandadi, Mobin
|
|
|
246 |
C |
p.
|
artikel
|
| 52 |
Effect of very slow O diffusion at high temperature on very fast H diffusion in the hydride ion conductor LaH2.75O0.125
|
Hinuma, Yoyo
|
|
|
246 |
C |
p.
|
artikel
|
| 53 |
Effects of radiation and temperature on displacement cascades in 4H-SiC: A molecular dynamic study
|
Jiang, Shangting
|
|
|
246 |
C |
p.
|
artikel
|
| 54 |
Effects of strain and Cr doping on hydrogen adsorption behaviors of α-Fe2O3 oxide film: A density functional theory study
|
Wu, Gang
|
|
|
246 |
C |
p.
|
artikel
|
| 55 |
Elastic-phonon softening mediated ferroelectric properties in AlScN: A first-principles study
|
Rudresh, Jyothilakshmi
|
|
|
246 |
C |
p.
|
artikel
|
| 56 |
Electronic and optical properties of monolayer magnesium diboride under biaxial strain
|
Kempa, Krzysztof A.
|
|
|
246 |
C |
p.
|
artikel
|
| 57 |
Electronic properties of InSe/CNT heterojunctions with the modulation of electric field and vacancy defects
|
Wang, Danni
|
|
|
246 |
C |
p.
|
artikel
|
| 58 |
Electronic structure, lattice dynamics and superconductivity in Li2CuX and LiCu2X (X = Si, Ge and Sn) Heusler compounds
|
Singh, Surender
|
|
|
246 |
C |
p.
|
artikel
|
| 59 |
Elemental and layer based analysis of optical properties: A new technique applied to four MAX-phases
|
Weigand, Alysse
|
|
|
246 |
C |
p.
|
artikel
|
| 60 |
Element-specific descriptors to predict the stability of binary nanoalloys
|
Nanba, Yusuke
|
|
|
246 |
C |
p.
|
artikel
|
| 61 |
Emergent superconductivity in clathrate Sr(B,C)9 at low pressures
|
Zhang, Dandan
|
|
|
246 |
C |
p.
|
artikel
|
| 62 |
Equivariance is essential, local representation is a need: A comprehensive and critical study of machine learning potentials for tobermorite phases
|
Zhu, Keming
|
|
|
246 |
C |
p.
|
artikel
|
| 63 |
Estimation of magnesium diffusion pathways and diffusion barriers within the cathode of tin-magnesium oxide system
|
Inoue, Shuhei
|
|
|
246 |
C |
p.
|
artikel
|
| 64 |
Evaluating the role of agglomerated carbon nanotubes in the effective properties of polymer nanocomposites: An efficient micromechanics-based finite element framework
|
Moradi, Alireza
|
|
|
246 |
C |
p.
|
artikel
|
| 65 |
Exciton-optical phonon coupling in non-spherical quantum dots: A resonant Raman study of InP/ZnSe nanocrystals
|
Vartanian, A.L.
|
|
|
246 |
C |
p.
|
artikel
|
| 66 |
Exploring design space: Machine learning for multi-objective materials design optimization with enhanced evaluation strategies
|
Conrad, Felix
|
|
|
246 |
C |
p.
|
artikel
|
| 67 |
Exploring the mechanism of plastic deformation in BCC Mg-Li-Al alloys via Machine learning Molecular dynamics simulations
|
Zhang, Gaoshang
|
|
|
246 |
C |
p.
|
artikel
|
| 68 |
Exploring the strength-concentration relationship of MgCu bioalloys at low copper content using machine learning force fields
|
Geng, Xingze
|
|
|
246 |
C |
p.
|
artikel
|
| 69 |
Ferroelasticity tuned anisotropic Rashba effect and negative Poisson’s ratio in Janus wurtzite monolayer M2XY (M = Zn, Cd; X, Y = S, Se, Te)
|
Ma, Zhuang
|
|
|
246 |
C |
p.
|
artikel
|
| 70 |
First-principles calculations on the effect of interstitial oxygen on structural, thermodynamic, and elastic properties of titanium-oxygen alloys
|
Mwangi, Peter
|
|
|
246 |
C |
p.
|
artikel
|
| 71 |
First-principles studying for quantum defects in cubic boron nitride
|
Nguyen, Ngoc Linh
|
|
|
246 |
C |
p.
|
artikel
|
| 72 |
First-principles study of CoMn2O4-Cr2O3 coherent interface analysis
|
Zhang, Hao
|
|
|
246 |
C |
p.
|
artikel
|
| 73 |
First-principles study of efficient integral water-splitting and oxygen reduction reactions in transition metal single atom anchored NbTe2
|
Ma, Shuai
|
|
|
246 |
C |
p.
|
artikel
|
| 74 |
First-principles study on intrinsic point defects properties in CaCu3Ti4O12
|
Geng, Kejia
|
|
|
246 |
C |
p.
|
artikel
|
| 75 |
First-principles study on the stability, electronic structure, and band alignment of AgNbO3 surfaces: Understanding the adsorption process of H2O and O2
|
Carvalho de Oliveira, Marisa
|
|
|
246 |
C |
p.
|
artikel
|
| 76 |
First-principles study on two-dimensional direct Z-scheme g-GeC/MoSe2 heterostructure for overall photocatalytic water splitting
|
Zhang, Yuxi
|
|
|
246 |
C |
p.
|
artikel
|
| 77 |
Grain boundary grooving in thin film under the influence of an external magnetic field: A phase-field study
|
Bandyopadhyay, Soumya
|
|
|
246 |
C |
p.
|
artikel
|
| 78 |
Harnessing two dimensional B2C monolayer as an anode material in potassium ion batteries: DFT and AIMD study
|
Apoorva,
|
|
|
246 |
C |
p.
|
artikel
|
| 79 |
Heterogeneous single-cluster catalysts (Ni4, Fe4) supported on 2D materials (ZnO monolayer, graphene and borophene) for efficient hydrogen evolution reaction
|
Wang, Rongzhi
|
|
|
246 |
C |
p.
|
artikel
|
| 80 |
High-performance alkali metal ion battery anodes: A graphene-like ZnO/Ti2CS2 heterostructure study via first-principles
|
Zhao, Shangquan
|
|
|
246 |
C |
p.
|
artikel
|
| 81 |
High throughput screening of new piezoelectric materials using graph machine learning and knowledge graph approach
|
Anand, Archit
|
|
|
246 |
C |
p.
|
artikel
|
| 82 |
Impact of van der Waals corrected functionals on monolayer GeSe polymorphs: An in-depth exploration
|
Kutluca, Abdullah
|
|
|
246 |
C |
p.
|
artikel
|
| 83 |
Improved aggregation/agglomeration-dependent percolation theory to predict nanoparticle-aided electrical conductivity in polymer nanocomposites: A combination of analytical strategy and artificial neural network
|
Azimi, Neda
|
|
|
246 |
C |
p.
|
artikel
|
| 84 |
In-depth study of the production and accumulation of defects during prolonged irradiation of nano-crystalline Ni and FeCoCrNi high-entropy alloy through MD simulation
|
Zhu, Bida
|
|
|
246 |
C |
p.
|
artikel
|
| 85 |
Influence of non-glide stresses on { 10 1 ¯ 2 } twin boundary migration in magnesium
|
Yu, Kehang
|
|
|
246 |
C |
p.
|
artikel
|
| 86 |
Influence of point defects on charge transport in nickel ferrite Ni Fe 2 O 4
|
Fominykh, Nikita A.
|
|
|
246 |
C |
p.
|
artikel
|
| 87 |
Influence of the stoichiometric ratio of barrier layer alumina on the transport properties of Josephson junctions
|
Fan, Kaizhe
|
|
|
246 |
C |
p.
|
artikel
|
| 88 |
Insight into electronic and magnetic properties of Ba2NiOsO6 double perovskite: A Monte Carlo study and a comparative investigation between TB-mBJ and GGA+U
|
Kerrai, H.
|
|
|
246 |
C |
p.
|
artikel
|
| 89 |
Interface structure and major element effect of MoSi2(110)/NbSi2(0001)
|
Zhang, Y.
|
|
|
246 |
C |
p.
|
artikel
|
| 90 |
Interfacial properties of 2D materials-based membrane: A combined first-principles and classical simulations study
|
Verma, Ashutosh Kumar
|
|
|
246 |
C |
p.
|
artikel
|
| 91 |
Interfacial thermal resistance in stanene/ hexagonal boron nitride van der Waals heterostructures: A molecular dynamics study
|
Das, Priom
|
|
|
246 |
C |
p.
|
artikel
|
| 92 |
Interplay between magnetism and short-range order in bcc Fe-V alloys
|
Verkhovykh, A.V.
|
|
|
246 |
C |
p.
|
artikel
|
| 93 |
Interpretable, extensible linear and symbolic regression models for charge density prediction using a hierarchy of many-body correlation descriptors
|
Iyer, Gopal R.
|
|
|
246 |
C |
p.
|
artikel
|
| 94 |
Interpretable machine learning accelerates development of high-specific modulus glass
|
Kang, Zeyu
|
|
|
246 |
C |
p.
|
artikel
|
| 95 |
Interstitals as non-radiative recombination centers for all-inorganic halide perovskites
|
Tong, Yijun
|
|
|
246 |
C |
p.
|
artikel
|
| 96 |
Introducing Materials Fingerprint (MatPrint): A novel method in graphical material representation and features compression
|
Jaafreh, Russlan
|
|
|
246 |
C |
p.
|
artikel
|
| 97 |
Investigation of the structures and electronic properties for Ce 3 + doped yttrium orthoaluminate: A first-principle study
|
Sun, Weiguo
|
|
|
246 |
C |
p.
|
artikel
|
| 98 |
Machine learning-driven atomistic analysis of mechanical behavior in silicon nanowires
|
Zare Pakzad, Sina
|
|
|
246 |
C |
p.
|
artikel
|
| 99 |
Machine learning enabled discovery of superhard and ultrahard carbon polymorphs
|
Balasubramanian, Karthik
|
|
|
246 |
C |
p.
|
artikel
|
| 100 |
Magnetic characteristics and magnetocaloric effect of polyphenylene dendrimer bilayers: RKKY exchange interactions with a variety of non-magnetic layers
|
Jerrari, M.
|
|
|
246 |
C |
p.
|
artikel
|
| 101 |
Magnetic properties of a hollow sphere with mixed spins «1/2, 1, 3/2, 2» : A Monte Carlo simulations
|
Elhnaki, I.
|
|
|
246 |
C |
p.
|
artikel
|
| 102 |
Mechanistic insights into the electrical properties of Ti3C2T2/WS2 (T = F, O, OH) interfaces tuned by functional groups
|
Guo, Jinyan
|
|
|
246 |
C |
p.
|
artikel
|
| 103 |
MicroSim: A high-performance phase-field solver based on CPU and GPU implementations
|
Dutta, Tanmay
|
|
|
246 |
C |
p.
|
artikel
|
| 104 |
Modelling the influence of moisture on the mechanical behaviour of crosslinked polyurethane adhesives
|
Josyula, S.P.
|
|
|
246 |
C |
p.
|
artikel
|
| 105 |
Molecular dynamics modelling of the stress–strain response of β -sheet nanocrystals
|
Taşseven, Çetin
|
|
|
246 |
C |
p.
|
artikel
|
| 106 |
Molecular simulation-based developer screening for molecular glass photoresists
|
Lian, Peng
|
|
|
246 |
C |
p.
|
artikel
|
| 107 |
Nanodroplet bouncing behaviors of bonded graphene-carbon nanotube hybrid film
|
Wang, Ning
|
|
|
246 |
C |
p.
|
artikel
|
| 108 |
Neural network ensembles for band gap prediction
|
Masuda, Taichi
|
|
|
246 |
C |
p.
|
artikel
|
| 109 |
Neural networks for prediction of swelling in austenitic steels irradiated by fast neutrons
|
Korotaev, Pavel
|
|
|
246 |
C |
p.
|
artikel
|
| 110 |
Numerical simulation of spherulite and shish-kebab growth for semi-crystalline polymer melts via phase-field model
|
Li, Qiang
|
|
|
246 |
C |
p.
|
artikel
|
| 111 |
Out-of-plane constraint for 2D representative volume element model of dual phase steels under uniaxial tension
|
Xia, Damin
|
|
|
246 |
C |
p.
|
artikel
|
| 112 |
Oxidation behavior of Fe-Ni Invar alloy under high pressure: A ReaxFF molecular dynamics study
|
Fu, Mengshuang
|
|
|
246 |
C |
p.
|
artikel
|
| 113 |
Passivation effect of hydrogen and oxygen on the carrier capture of vacancies in 4H-SiC
|
Yu, Xueqiang
|
|
|
246 |
C |
p.
|
artikel
|
| 114 |
Phase-field modeling of interdiffusion between dissimilar Fe-Cr-Ni alloys during non-isothermal hot isostatic pressing
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Lin, Albert
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Phase transformation mechanism in irradiation-induced superlattice formation
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Aagesen, Larry K.
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Porosity prediction of cold sprayed titanium parts using machine learning
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Eberle, Martin
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Predicting actuation strain in quaternary shape memory alloy NiTiHfX using machine learning
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Predicting battery applications for complex materials based on chemical composition and machine learning
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Zhuang, Zixin
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Predicting the martensite start temperature of steels via a combination of deep learning and multi-scale data mining
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Wang, Shuai
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Prediction of different recrystallisation textures under a single unified physics-based model description
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Traka, Konstantina
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Prediction of microstructural evolution of multicomponent polymers by Physics-Informed neural networks
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An, Jiaqi
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Primary radiation damage in Si1−xGex alloys: Molecular dynamics study with machine-learning interatomic potential
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Li, Huyang
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Quantum modelling of magnetism in strongly correlated materials: Evaluating constrained DFT and the Hubbard model for Y114
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Tantardini, Christian
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QuantumShellNet: Ground-state eigenvalue prediction of materials using electronic shell structures and fermionic properties via convolutions
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Research on Cu-Sn machine learning interatomic potential with active learning strategy
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Liu, Jinyan
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Research on the adsorption mechanism and the effect of sulfur-inhibiting shuttle of lithium polysulfides on Mn3O4 for lithium-sulfur batteries
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Zhang, Yaofang
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Revealing the adhesion strength, fracture mechanism and stability of semi-coherent Al(111)/MgAlB4(0002) interfaces: A first-principles investigation
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He, Jiawen
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Ripple structure and electronic property degradation of Graphene/α-SiO2 induced by low-Energy self‐Ion irradiation
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Feng, Qingyi
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SAM-I-Am: Semantic boosting for zero-shot atomic-scale electron micrograph segmentation
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SGNN-T: Space graph neural network coupled transformer for molecular property prediction
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Zhang, Taohong
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Simulation of high strain rate contact of single crystal Al spheres
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Kothapalle, Tanish
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Structural and magnetic properties of transition metal Co doped and III (B, Al, Ga) element co-doped Zn12Se12 clusters: A theoretical investigation
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Chen, Liangyan
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Structural evolution, electronic and bonding properties of neutral and anionic magnesium clusters doped with two sodium atoms
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Luo, Ru Deng
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Sulfur dioxide adsorption on the BaTiO3(001)-2x2 surface: DFT study
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The coupling effect of polarization and lattice strain on charge transfer between quintuple-layer Al2X3/Al2Y3 (X, Y = O, S, Se, Te; X ≠ Y) interfaces
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Wang, Xinli
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The effect of surface modification on the performance of graphene based honeycomb porous structure as Li-ion battery anode materials
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The electronic and optical properties of group III-V semiconductors: Arsenides and Antimonides
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The first principle calculations of band offsets among Cs2(Ti, Zr, Hf)X6 double halide perovskites
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Laosiritaworn, Yongyut
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Theoretical investigation on the possible use of superalkalis containing aza-cryptand in designing novel alkalides and alkaline earthides
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The role of interface trap charges in MoS2 thickness engineered TFET
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Kaushal, Priya
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The structural and electronic properties of BC 6 N multilayers: A first-principles study
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The suitability of two-dimensional Dirac materials ZrSiSe and ZrSiS as potential anode materials for lithium-ion batteries: First-principles study
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Tunable magnetic properties of two-dimensional Janus NiClI monolayer
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Tuning the optoelectronic properties of two-dimensional β-Ga2O3 using surface passivation and the layer thickness
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Wang, Xueting
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Two-dimensional arsenene/HfNBr van der Waals heterojunction as water splitting photocatalyst: First-principles predictions
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Two-dimensional covalent organic skeletons COF-C4N anchored by different metals for bifunctional catalysts for water decomposition
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Understanding the photocatalytic activity of bismuth vanadate phases for solar water splitting: A DFT-based comparative study
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Very High-Capacity Li/Na-Ion battery anodes Enabled by Blue phosphorene and boron phosphide vdW heterostructure
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WC electron microscopy image segmentation based on improved watershed and Hu-moment edge matching algorithms
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