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                             70 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 A decision transformer approach to grain boundary network optimization Adair, Christopher W.

253 C p.
artikel
2 A generic grid-based algorithm for computing the free volume in model macromolecules of complex architecture: Star polymers of different chemistry Gkolfi, Eirini

253 C p.
artikel
3 A Machine learning approach for predicting orientation-dependent elastic properties of 2D materials Yalameha, Shahram

253 C p.
artikel
4 An advanced deep learning approach for energy absorption prediction in porous metals across diverse strain rate scenarios Tang, Minghai

253 C p.
artikel
5 Antiferroelectric–ferroelectric phase transition of HfO2 and its influencing factors Tan, Yingjun

253 C p.
artikel
6 A review on all-atom force fields capabilities to predict polymer properties: Case of poly(methyl methacrylate) and polyisobutylene polymer systems Nkepsu Mbitou, R.L.

253 C p.
artikel
7 atomes: Analysis, visualization, edition and post-processing of 3D atomic scale models Le Roux, Sébastien

253 C p.
artikel
8 Atomistic molecular dynamics simulations of the tensile strength properties of polymer-calcite systems Hue, Keat Yung

253 C p.
artikel
9 Atomistic simulations of short-range ordering with light interstitials in Inconel superalloys Doležal, Tyler D.

253 C p.
artikel
10 A universal ML model for segregation in W Dösinger, Christoph

253 C p.
artikel
11 Band edge engineering of CsPbI3 by surface decoration of halogen and alkaline atoms Alsubaie, Fahhad

253 C p.
artikel
12 BN/PSZ composite polymer: A molecular dynamics study and experimental characterization Tang, Qin

253 C p.
artikel
13 Computational design of two-dimensional MX/MY (M = In, Ga, Al; X = S, Te; Y = P, Sb, As) heterojunctions with promising optoelectronic properties Chen, Hui

253 C p.
artikel
14 Controlling grain boundary mobility in phase-field-crystal model Xiao, Zhanxin

253 C p.
artikel
15 Density functional theory examination of surface defects, substitution, and passivation on HgTe (111) surface for applications in colloidal quantum dots Eisensmith, Jacob D.

253 C p.
artikel
16 Design of novel interpretable deep learning framework for microstructure–property relationships in nickel and cobalt based superalloys Gollapalli, Aditya

253 C p.
artikel
17 Dislocation properties in BCC refractory compositionally complex alloys from atomistic simulations Li, Juntan

253 C p.
artikel
18 Double lone pair electrons driving polar semiconductors and metals Zhao, Lulu

253 C p.
artikel
19 Editorial Board
253 C p.
artikel
20 Effect of Nb element on onset of deformation-induced martensitic transformation in iron: Insight from molecular dynamics simulations Sun, Hao

253 C p.
artikel
21 Effects of abrasive scratching depth on chemical reaction of SiC substrate Li, Xue

253 C p.
artikel
22 Effects of surface termination and tensile strain on the thermal conductivity of the Ti3C2Tx MXene Jiang, Jun

253 C p.
artikel
23 Efficient material model parameter optimization in finite element analysis with differentiable physics Al Hassanieh, Sultan

253 C p.
artikel
24 Electron-dislocation interactions in electroplastic effects of pure aluminum: Thermal fluctuation-assisted electron wind mechanism Ren, Xiuwen

253 C p.
artikel
25 Electronic and magnetic phase transitions, optimized MAE/ T C , and high thermoelectric response in Y 2 NiIrO 6 : Strain effects Saeed, Usman

253 C p.
artikel
26 Electron-phonon scattering in Janus 1T-SnSSe monolayer with an asymmetric structure DaLai, WuYun

253 C p.
artikel
27 Enhanced thermoelectric properties and high carrier mobility of two-dimensional SbBiSY2 (Y = Se, Te) and their Janus monolayers Sujata, KM

253 C p.
artikel
28 Enhanced tunnel electroresistance in BAs/In2S3 ferroelectric tunnel junction through ferroelectric control of band alignments Li, Ruixue

253 C p.
artikel
29 First principles: Influence different parameters on the coefficient of thermal expansion Zhao, Yiman

253 C p.
artikel
30 First-principles insights into the site occupancy of Ta–Fe–Al C14 Laves phases Ulumuddin, Nisa

253 C p.
artikel
31 First-principles study of Mg-Ge co-doping to realize p-type β-Ga2O3 containing divacancy-interstitial complex defects Dong, Yanbo

253 C p.
artikel
32 First-principles study on local site preference of interstitial oxygen in Ti3Zr1.5NbVAl0.25 high-entropy alloy Liu, Ruili

253 C p.
artikel
33 Formation of three-dimensional dislocation networks in α -iron twist grain boundaries: Insights from first-principles neural network interatomic potentials Meng, Fan-Shun

253 C p.
artikel
34 Geometries, electronic, and bonding properties of AgMg n (n = 2–11) clusters: A PSO prediction and DFT investigation Kuang, Fang Guang

253 C p.
artikel
35 Hybrid density functional studies of intrinsic defects in Zn2SbN3 for potential solar cell application Zhao, Rumeng

253 C p.
artikel
36 I212121 carbon: An orthorhombic carbon allotrope with superhard properties Cheng, Jiao

253 C p.
artikel
37 Impacts of alkali and alkaline earth defects on the Electronic, magnetic properties and work function of 2H-CrS2 Wang, Xuejiao

253 C p.
artikel
38 Introducing long-range particle interactions into phase-field models of sintering using continuum mechanics principles Ivannikov, Vladimir

253 C p.
artikel
39 IPFLSTM: Enhancing physics-informed neural networks with LSTM and Informer for efficient long-term prediction of dynamic multiphysics fields Bai, Chen

253 C p.
artikel
40 Large exciton binding energy in atomically thin Cs 3 Bi 2 I 9 − x Cl x halide perovskite Kastuar, Srihari M.

253 C p.
artikel
41 Large language model-driven database for thermoelectric materials Itani, Suman

253 C p.
artikel
42 Magnetic phase transitions in ( 1 − x ) BiFeO 3 – x PbFe 1 / 2 Sb 1 / 2 O 3 solid solutions studied by the Monte Carlo method Motseyko, A.V.

253 C p.
artikel
43 Mapping knowledge structure and themes trends of corrosion detection of steel: A bibliometric analysis Chen, Wei

253 C p.
artikel
44 Modeling of nanoporous phenolic resins and investigating their CO2 adsorption behavior via molecular dynamics simulation Izumi, Atsushi

253 C p.
artikel
45 Molecular dynamics and first-principles investigation of tribological behaviors of black phosphorus-coated substrates Pu, Mingjie

253 C p.
artikel
46 Molecular dynamics simulation of interfacial thermal conductance in RDX/PVDF mixture explosives Lu, Meilin

253 C p.
artikel
47 Molecular dynamics study of nano-iron H2O reaction properties and the effect of ether encapsulation in high temperature environment Wang, Lei

253 C p.
artikel
48 Multi-task learning of solute segregation energy across multiple alloy systems Yuan, Liang

253 C p.
artikel
49 Novel two-dimensional Dirac-Mott materials: Hexagonal M 2S2 (M = Hf and Re) monolayers Song, Yuxuan

253 C p.
artikel
50 Optical image analysis of WSe2 − thresholding for layer detection Sahriar, Miah Abdullah

253 C p.
artikel
51 Performance of exchange-correlation approximations to density functional theory for rare-earth oxides Caucci, Mary Kathleen

253 C p.
artikel
52 Predicting lattice constant in ABX3 perovskite via quantum machine learning Akrom, Muhamad

253 C p.
artikel
53 Predicting nucleation textures in interstitial-free steel: Combined effect of oriented nucleation theory and strain-induced boundary migration Ochoa-Avendaño, J.

253 C p.
artikel
54 Predicting the heat of formation and energy above convex hull of 2D MXenes using machine-learning methods Haider, Umair

253 C p.
artikel
55 Quasiperiodic [ 110 ] symmetric tilt FCC grain boundaries Zou, Wenwen

253 C p.
artikel
56 Reinforcement of topological gels through physical crosslinking: A coarse-grained molecular dynamics study Tang, Yan

253 C p.
artikel
57 Research on the influence of uniaxial stress on the properties of PbTiO 3 using first-principles Cheng, Yangyang

253 C p.
artikel
58 Revealing Photo-electrochemical, Piezoelectric, and Ferroelectric Properties of γ-SnTe Monolayer via Density Functional Theory Linh, Nguyen Hoang

253 C p.
artikel
59 Scaling law-informed machine learning for predicting thermal and electrical properties of polymers: A physics-based approach Xu, Han

253 C p.
artikel
60 Short-range order based ultra fast large-scale modeling of high-entropy alloys Niu, Caimei

253 C p.
artikel
61 Simulated design of Cu2N/BiOCl for selective synthesis of C2 alcohol products in photocatalytic reduction of CO2 via nitrogen vacancy on modified square copper sites Wang, Zigeng

253 C p.
artikel
62 Spin filtering and rectifying behaviors in the super narrow borophene nanoribbon heterojunctions Song, Yang

253 C p.
artikel
63 Structural and mechanical properties of W-Cu compounds characterized by a neural-network-based potential Liu, Jianchuan

253 C p.
artikel
64 Structural and transport properties of lithium alumino-phosphate glass solid electrolytes: A molecular dynamics study El Kssiri, Othman

253 C p.
artikel
65 Structural, electronic, and magnetic properties of M12C80 clusters (M = Mo, W): A new class of magnetic fullerene-like materials Wang, Lu

253 C p.
artikel
66 Tensor equation of state for copper and aluminum Panchenko, Boris A.

253 C p.
artikel
67 The effects of the W on the phase segregation and shear strength of CrNiCo: A molecular dynamics study Sharifi, Hamid

253 C p.
artikel
68 Two-dimensional ScTe2 monolayer: An efficient anode material for sodium-ion battery and cathode material for lithium-ion and potassium-ion battery Dey, Tuya

253 C p.
artikel
69 Wave propagation in single-layer graphene under projectile impact: A comparative study of MD, AFEM, and FEM Sardar, Bhuwan

253 C p.
artikel
70 Wetting and spreading of NiCrFeSiB on iron-based alloy substrate at different temperatures: A molecular dynamics study Yang, Liu

253 C p.
artikel
                             70 gevonden resultaten
 
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