| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio simulation of the dynamic shock response of single crystal and lightweight multicomponent alloy
|
Xu, Yulun
|
|
|
244 |
C |
p.
|
artikel
|
| 2 |
Ab initio study of Al-doping effect on helium behaviors in scandium hydrides
|
Lv, Jianzhou
|
|
|
244 |
C |
p.
|
artikel
|
| 3 |
Ab-initio study of the role of Nb 2 C phase in electrochemical corrosion of U-Nb alloys
|
Wang, Xin
|
|
|
244 |
C |
p.
|
artikel
|
| 4 |
Accurate prediction of second harmonic generation coefficients using graph neural networks
|
Xiao, Jianping
|
|
|
244 |
C |
p.
|
artikel
|
| 5 |
A computational study of solidification kinetics in multicomponent alloys
|
Wang, Yitao
|
|
|
244 |
C |
p.
|
artikel
|
| 6 |
Adaptive loss weighting for machine learning interatomic potentials
|
Ocampo, Daniel
|
|
|
244 |
C |
p.
|
artikel
|
| 7 |
Adaptive neuro-fuzzy inference system approach for tensile properties prediction of LPDC A357 aluminum alloy
|
Al, Onur
|
|
|
244 |
C |
p.
|
artikel
|
| 8 |
A DFT analysis of the cuboctahedral to icosahedral transformation of gold-silver nanoparticles
|
Uche, Obioma U.
|
|
|
244 |
C |
p.
|
artikel
|
| 9 |
A DFT study for improving the thermoelectric efficiency in AB bilayer phosphorene using uniaxial strain
|
Mamori, Habiba
|
|
|
244 |
C |
p.
|
artikel
|
| 10 |
A direct particle tracking model for predicting homogeneous precipitation kinetics in Al-Sc alloys
|
Wang, Qingliang
|
|
|
244 |
C |
p.
|
artikel
|
| 11 |
Adsorption of SF6 decomposition gases (SO2 and SOF2) onto pristine and transition metal modified WSe2 monolayers: A systematic DFT study
|
Zhang, Bing
|
|
|
244 |
C |
p.
|
artikel
|
| 12 |
A Gaussian Process-Based extended Goldak heat source model for finite element simulation of laser powder bed fusion additive manufacturing process
|
Cheng, Jiahao
|
|
|
244 |
C |
p.
|
artikel
|
| 13 |
A level set approach to modelling diffusional phase transformations under finite strains with application to the formation of Cu 6 Sn 5
|
Jacobsson, Erik
|
|
|
244 |
C |
p.
|
artikel
|
| 14 |
AlloyBERT: Alloy property prediction with large language models
|
Chaudhari, Akshat
|
|
|
244 |
C |
p.
|
artikel
|
| 15 |
A methodology for direct parameter identification for experimental results using machine learning — Real world application to the highly non-linear deformation behavior of FRP
|
Gerritzen, Johannes
|
|
|
244 |
C |
p.
|
artikel
|
| 16 |
An analysis of the contact time of nanodroplets impacting superhydrophobic surfaces with square ridges
|
Shi, HuaiYing
|
|
|
244 |
C |
p.
|
artikel
|
| 17 |
A neural-network potential for aluminum
|
Akhmerov, R.F.
|
|
|
244 |
C |
p.
|
artikel
|
| 18 |
Application of machine learning for the prediction of particle velocity distribution and deposition efficiency for cold spraying titanium powder
|
Eberle, Martin
|
|
|
244 |
C |
p.
|
artikel
|
| 19 |
Atomistic simulation of temperature dependence of tensile properties and estimation of DBTT of Cu–Ag core–shell nanowires
|
Das, Sumantra
|
|
|
244 |
C |
p.
|
artikel
|
| 20 |
Automated path planning for functionally graded materials considering phase stability and solidification behavior: Application to the Mo-Nb-Ta-Ti system
|
Ury, Nicholas
|
|
|
244 |
C |
p.
|
artikel
|
| 21 |
Classification enhanced machine learning model for energetic stability of binary compounds
|
Liu, Y.K.
|
|
|
244 |
C |
p.
|
artikel
|
| 22 |
COMODO: Configurable morphology distance operator
|
Desai, Parth
|
|
|
244 |
C |
p.
|
artikel
|
| 23 |
Composition-Structure-Property links in rocksalt AgMnGeSbTe high-entropy alloys: Insights from experiments and deep learning potential atomic simulations
|
Lin, Che-Hsin
|
|
|
244 |
C |
p.
|
artikel
|
| 24 |
Construction and application of deep learning potential for CaO under high pressure
|
Wang, Xinwei
|
|
|
244 |
C |
p.
|
artikel
|
| 25 |
Controllable product selectivity and reaction paths in CO2 electroreduction: A study of density functional theories of small Cu x M clusters
|
Lv, Jurong
|
|
|
244 |
C |
p.
|
artikel
|
| 26 |
Data-driven predictions of damage and failure in textile composites
|
Kheng, Eugene R.
|
|
|
244 |
C |
p.
|
artikel
|
| 27 |
Deciphering the composition-microstructure correlation in low-density FeMnAlC steels with machine learning
|
Tiexu, Peng
|
|
|
244 |
C |
p.
|
artikel
|
| 28 |
Deep learning-assisted high-throughput screening of Fe–Co–Ni ternary system using density functional calculations
|
Kano, Koichi
|
|
|
244 |
C |
p.
|
artikel
|
| 29 |
Deep learning, deconvolutional neural network inverse design of strut-based lattice metamaterials
|
Dos Reis, Francisco
|
|
|
244 |
C |
p.
|
artikel
|
| 30 |
Design and physical property study of seven novel carbon allotropes by Random methods combined group and Graph theories
|
Wan, Teng
|
|
|
244 |
C |
p.
|
artikel
|
| 31 |
Designing unique and high-performance Al alloys via machine learning: Mitigating data bias through active learning
|
Hu, Mingwei
|
|
|
244 |
C |
p.
|
artikel
|
| 32 |
Development of a DFT-driven thermodynamic framework for ferrous alloy electrochemistry in acidic media
|
Mishra, Pragyandipta
|
|
|
244 |
C |
p.
|
artikel
|
| 33 |
DFT investigation of the reaction mechanism for methane steam reforming on a cerium-nickel catalyst for production of syngas
|
Yu, Wenbin
|
|
|
244 |
C |
p.
|
artikel
|
| 34 |
DFT-PBE band gap correction using machine learning with a reduced set of features
|
Jihad, Ibnu
|
|
|
244 |
C |
p.
|
artikel
|
| 35 |
Diffusion of Co and Ga in α-Ti
|
Gorev, N.D.
|
|
|
244 |
C |
p.
|
artikel
|
| 36 |
Dislocation activity in aluminum at ultra-high strain rates: Atomistic investigation and continuum modeling
|
Manukhina, K.D.
|
|
|
244 |
C |
p.
|
artikel
|
| 37 |
Disorder-dominated and scattering-dominated thermal transport in clathrate hydrates
|
Panneerselvam, Iyyappa Rajan
|
|
|
244 |
C |
p.
|
artikel
|
| 38 |
Editorial Board
|
|
|
|
244 |
C |
p.
|
artikel
|
| 39 |
Effect of constrained conditions, crystallographic and geometric factors on deformation patterns in FCC single crystals. Molecular dynamics study
|
Lychagin, Dmitry V.
|
|
|
244 |
C |
p.
|
artikel
|
| 40 |
Effect of Ti addition on the structural, thermodynamic, and elastic properties of Ti x (HfNbTaZr) ( 1 − x ) / 4 alloys
|
Bhatti, Asif Iqbal
|
|
|
244 |
C |
p.
|
artikel
|
| 41 |
Effect of vacancies on the alloying Al/TiC interface properties: A first-principles study
|
Sun, Ting
|
|
|
244 |
C |
p.
|
artikel
|
| 42 |
Elastic constants of graphane, graphyne, and graphdiyne
|
Polyakova, Polina V.
|
|
|
244 |
C |
p.
|
artikel
|
| 43 |
Electronic and dynamical properties of cobalt monogermanide CoGe phases under pressure
|
Basak, Surajit
|
|
|
244 |
C |
p.
|
artikel
|
| 44 |
Electrostatic gating tuned electronic, interfacial, and optical properties of an all-carbon penta-graphene/biphenylene network vdW heterostructure
|
Nazir, Muhammad Azhar
|
|
|
244 |
C |
p.
|
artikel
|
| 45 |
Enhanced fast inertial relaxation engine (FIRE) for multiscale simulations
|
Tang, Mingjian
|
|
|
244 |
C |
p.
|
artikel
|
| 46 |
Enhancing the electronic properties of TiO2 nanoparticles through carbon doping: An integrated DFTB and computer vision approach
|
Kurban, Mustafa
|
|
|
244 |
C |
p.
|
artikel
|
| 47 |
Enhancing the reliability of Reverse Monte Carlo simulations of metallic glass structure by imposing strict constraints from partial pair correlation functions
|
Wei, Xuerui
|
|
|
244 |
C |
p.
|
artikel
|
| 48 |
Examining the mechanics responsible for strain delocalization in metallic glass matrix composites
|
Messick, Casey O.
|
|
|
244 |
C |
p.
|
artikel
|
| 49 |
Extension of a phase-field KKS model to predict the microstructure evolution in LPBF AlSi10Mg alloy submitted to non isothermal processes
|
Fetni, Seifallah
|
|
|
244 |
C |
p.
|
artikel
|
| 50 |
Ferroelastic switching in yttria stabilized zirconia: A molecular dynamics study
|
Li, Haoyuan
|
|
|
244 |
C |
p.
|
artikel
|
| 51 |
Finite-temperature grain boundary properties from quasistatic atomistics
|
Spínola, Miguel
|
|
|
244 |
C |
p.
|
artikel
|
| 52 |
First-principles investigation of the trivacancy capture cross-section in silicon
|
Pelenitsyn, Vladislav
|
|
|
244 |
C |
p.
|
artikel
|
| 53 |
First-principles studies of the stability, structural, electronic, magnetic and optical properties of halogen atom doped marcasite FeS2
|
Tian, Xing-Hua
|
|
|
244 |
C |
p.
|
artikel
|
| 54 |
First-principles study of charge states effects of nitrogen vacancies on phonon properties in III-nitride semiconductors
|
Dou, Ying
|
|
|
244 |
C |
p.
|
artikel
|
| 55 |
First-principles study of exchange interactions of NiNb2O6 and FeNb2O6
|
Bo, Xiangyan
|
|
|
244 |
C |
p.
|
artikel
|
| 56 |
First-principles study of five Fe-based high entropy alloys
|
Sharma, Payal
|
|
|
244 |
C |
p.
|
artikel
|
| 57 |
First-principles study of oxygen diffusion in Ti/Zr/Ta-alloyed Hf6C5 carbides
|
Zheng, Hongqian
|
|
|
244 |
C |
p.
|
artikel
|
| 58 |
First-principles study of stability, order and disorder based on an entropy descriptor in noble and ferromagnetic transition metal alloys
|
Eone II, J.R.
|
|
|
244 |
C |
p.
|
artikel
|
| 59 |
First-principles study of the Al2Ca/Mg interface
|
Jin, Shuaishuai
|
|
|
244 |
C |
p.
|
artikel
|
| 60 |
First principle study of the CuCrTiS 4 : Spin-glass state and electronic transport
|
Argunov, Efim V.
|
|
|
244 |
C |
p.
|
artikel
|
| 61 |
Graphene with dislocation dipoles: Wrinkling and defect nucleation during tension
|
Akhunova, A.Kh.
|
|
|
244 |
C |
p.
|
artikel
|
| 62 |
Harnessing graph convolutional neural networks for identification of glassy states in metallic glasses
|
Gurniak, Emily J.
|
|
|
244 |
C |
p.
|
artikel
|
| 63 |
High carrier mobility and strong anisotropy in the family of monolayer SnP2X6 (X=S, Se, Te)
|
Li, Feng
|
|
|
244 |
C |
p.
|
artikel
|
| 64 |
Highly anisotropic thermoelectric properties of the monolayer NbOX2 (X=Cl, Br, I) via first-principles calculations
|
Sun, Yong
|
|
|
244 |
C |
p.
|
artikel
|
| 65 |
High polarization sensitivity passive spin Photogalvanic devices based on 2D perovskite CsMnBr4/CsSbCl3Br/CsMnBr4 heterojunction
|
Qu, Junyang
|
|
|
244 |
C |
p.
|
artikel
|
| 66 |
High pressure and high temperature behaviour of alkali-halide fluorite CaF2 for technological applications
|
Ulian, Gianfranco
|
|
|
244 |
C |
p.
|
artikel
|
| 67 |
High-throughput assessment of stability and mechanical properties of medium- and high-entropy carbides: Bridging empirical criteria and ab-initio calculations
|
Sidnov, Kirill
|
|
|
244 |
C |
p.
|
artikel
|
| 68 |
HTESP (High-throughput electronic structure package): A package for high-throughput ab initio calculations
|
Nepal, Niraj K.
|
|
|
244 |
C |
p.
|
artikel
|
| 69 |
Hydrogenation-induced superconducting properties of MgB2 investigated using Migdal–Eliashberg formalism: Insights from a first-principles study
|
Tsuppayakorn-aek, Prutthipong
|
|
|
244 |
C |
p.
|
artikel
|
| 70 |
Hydrogen diffusion near saturation solubility in α-U: An ab initio molecular dynamics study
|
Lin, Jiani
|
|
|
244 |
C |
p.
|
artikel
|
| 71 |
Identifying representative sub-domains in 3D microstructures for accelerated structure–property mapping in organic photovoltaic
|
Baishnab, Nirmal
|
|
|
244 |
C |
p.
|
artikel
|
| 72 |
Improved finite element algorithms for the thermo-metallurgical simulation of welding, additive manufacturing and related industrial processes
|
Bergheau, Jean-Michel
|
|
|
244 |
C |
p.
|
artikel
|
| 73 |
Influence of defect and doping on the sensitivity and adsorption capacity of Zr2CO2 toward PH3 gas
|
Feng, Weiguang
|
|
|
244 |
C |
p.
|
artikel
|
| 74 |
Inhomogeneous elastic stretching of carbon nanosprings
|
Savin, Alexander V.
|
|
|
244 |
C |
p.
|
artikel
|
| 75 |
Investigation on thermodynamic stability and electronic structure properties of Bi2CrO6 (001) surface using density functional theory
|
Zhu, Yao
|
|
|
244 |
C |
p.
|
artikel
|
| 76 |
Janus PtSSe: A promising cocatalyst of g-C3N4 for solar water splitting with improved light absorption and efficient carrier separation
|
Cai, Rongzheng
|
|
|
244 |
C |
p.
|
artikel
|
| 77 |
Large-deformation elastic hardening of a structured graphene kirigami nano-spring with re-entrant honeycombs
|
Feng, Huichang
|
|
|
244 |
C |
p.
|
artikel
|
| 78 |
Machine learning-assisted prediction and interpretation of electrochemical corrosion behavior in high-entropy alloys
|
Zou, Yun
|
|
|
244 |
C |
p.
|
artikel
|
| 79 |
Metallographic image segmentation using feature pyramid based recurrent residual U-Net
|
Majumdar, Samriddha
|
|
|
244 |
C |
p.
|
artikel
|
| 80 |
Mining the relationship between microstructural characteristics and dynamic compression properties of dual-phase titanium alloys via data-driven random forest and finite element simulation
|
Li, Gan
|
|
|
244 |
C |
p.
|
artikel
|
| 81 |
Miscibility prediction of polylactic acid/polyhydroxyalkanoate blends by molecular dynamics simulations
|
Prasitnok, Orrasa
|
|
|
244 |
C |
p.
|
artikel
|
| 82 |
Modeling sputtering deposition of MoS 2 : Effect of Ni doping on nanostructure and tribological properties
|
Romero Garcia, Sergio
|
|
|
244 |
C |
p.
|
artikel
|
| 83 |
Molecular dynamics study on transport process of membrane separation for carbon dioxide capture
|
Xu, H.
|
|
|
244 |
C |
p.
|
artikel
|
| 84 |
Mother-leaf-method accelerated parallel-GPU AMR phase-field simulations of dendrite growth
|
Sakane, Shinji
|
|
|
244 |
C |
p.
|
artikel
|
| 85 |
Multi-objective optimization assisting three-dimensional quantitative Cahn-Hilliard simulations of microstructure evolution in Fe-Cr alloys during spinodal decomposition
|
Zhang, Tongdi
|
|
|
244 |
C |
p.
|
artikel
|
| 86 |
Multi-phase-field framework for multi-material topology optimization
|
Sugimoto, Satoshi
|
|
|
244 |
C |
p.
|
artikel
|
| 87 |
Optical image analysis for graphene layer detection: Enhanced green channel methodology
|
Sahriar, Miah Abdullah
|
|
|
244 |
C |
p.
|
artikel
|
| 88 |
Oxidation growth micromechanism of ZnO nanoparticles at low temperature
|
Gao, Yang
|
|
|
244 |
C |
p.
|
artikel
|
| 89 |
Performance Comparisons of NequIP and DPMD Machine Learning Interatomic Potentials for Tobermorites
|
Zhu, Keming
|
|
|
244 |
C |
p.
|
artikel
|
| 90 |
Phase field study of pitting corrosion: Electrochemical reactions and temperature dependence
|
Zhi, Hailong
|
|
|
244 |
C |
p.
|
artikel
|
| 91 |
Phase-transformation assisted twinning in Molybdenum nanowires
|
Mostafa, Afnan
|
|
|
244 |
C |
p.
|
artikel
|
| 92 |
Phosphorus driven embrittlement and atomistic crack behavior in tungsten grain boundaries
|
Hiremath, Praveenkumar
|
|
|
244 |
C |
p.
|
artikel
|
| 93 |
Prediction of S-functionalized double-metal TiNbC MXene monolayer as a promising anode material for superior high-capacity mono- and multivalent ion batteries
|
Bagheri, Sara
|
|
|
244 |
C |
p.
|
artikel
|
| 94 |
Pressure-Induced High-Energy-Density BeN6 Materials: First-Principles study
|
Zhang, Xunjiang
|
|
|
244 |
C |
p.
|
artikel
|
| 95 |
Process dependent properties of glassy polymer films revealed by molecular dynamics simulations
|
Wu, Chaofu
|
|
|
244 |
C |
p.
|
artikel
|
| 96 |
Quantum defects in BeO layered materials
|
Wrasse, Ernesto O.
|
|
|
244 |
C |
p.
|
artikel
|
| 97 |
Reaction mechanism of CO2 on the surface δ-Pu(100):a DFT study
|
Wang, Jintao
|
|
|
244 |
C |
p.
|
artikel
|
| 98 |
Reduced-order model for multiphysics simulations of CNT/Polymer Composites via principal component regression and artificial neural networks
|
Shah, Kavan
|
|
|
244 |
C |
p.
|
artikel
|
| 99 |
Research on the electronic properties of TiB2/γ-Fe(111) and TiB2/Ni(111) interfaces
|
Shi, Yaochen
|
|
|
244 |
C |
p.
|
artikel
|
| 100 |
Robust and effective ab initio molecular dynamics simulations on the GPU cloud infrastructure using the Schrödinger Materials Science Suite
|
Fonari, Alexandr
|
|
|
244 |
C |
p.
|
artikel
|
| 101 |
Robust Bayesian target vector optimization for multi-stage manufacturing processes
|
Hoffer, J.G.
|
|
|
244 |
C |
p.
|
artikel
|
| 102 |
Room temperature dislocation loop dynamics in body-centered cubic refractory multi-principal element alloys
|
McNutt, Patrick F.
|
|
|
244 |
C |
p.
|
artikel
|
| 103 |
Spin polarization and band alignments in the KCaN 2 /KCl(001) interfaces: First-principles calculations
|
Jalilian, Jaafar
|
|
|
244 |
C |
p.
|
artikel
|
| 104 |
Structural, electronic, magnetic and other physical properties of 211-MAX phase Cr 2 InN with DFT and DFT+U approaches
|
Srinivasan, Vijay
|
|
|
244 |
C |
p.
|
artikel
|
| 105 |
Structural predictions and phonon-mediated superconductivity in platinum hydride under low pressure: Insight from first-principles calculations
|
Tsuppayakorn-aek, Prutthipong
|
|
|
244 |
C |
p.
|
artikel
|
| 106 |
Substitutional effect of Ti-based CZTS alloys with the effective spin-orbit coupling interaction: Ab initio GGA+U study
|
Prudhvi Raju, N.
|
|
|
244 |
C |
p.
|
artikel
|
| 107 |
Tailoring the thermal transport properties of cellulose and lignin laser-induced graphene
|
Ghavipanjeh, Ali
|
|
|
244 |
C |
p.
|
artikel
|
| 108 |
Tensile performance and toughening mechanism of the alumina/iron interface doped with Ti: Atomic and electronic insights
|
Li, Renwei
|
|
|
244 |
C |
p.
|
artikel
|
| 109 |
The comparative study of structural, optoelectronic and thermoelectric properties of Li-based half-Heusler alloys via GGA and meta-GGA functionals
|
Azouaoui, A.
|
|
|
244 |
C |
p.
|
artikel
|
| 110 |
The electronic and optical properties of Al interstitial defects in KH2PO4 crystal: First principles study
|
Wang, Jianghai
|
|
|
244 |
C |
p.
|
artikel
|
| 111 |
The glass transition of CuZr metallic glasses in the perspective of machine learning
|
Liu, Saihua
|
|
|
244 |
C |
p.
|
artikel
|
| 112 |
The importance of long range Fe–Fe interactions in magnetically ordered 2D Fe0.2Ni0.8/Ni(001) and Fe0.3Ni0.7/Ni(001) alloy systems
|
Moujaes, Elie A.
|
|
|
244 |
C |
p.
|
artikel
|
| 113 |
Theoretical and molecular dynamics studies of critical resolved shear stress for rhombohedral twinning of sapphire
|
Xi, Dalei
|
|
|
244 |
C |
p.
|
artikel
|
| 114 |
Theoretical prediction on Irida-graphene monolayer as promising anode material for lithium-ion batteries
|
Xiong, Xin
|
|
|
244 |
C |
p.
|
artikel
|
| 115 |
Thermal properties of liquid entrapped between hybrid wettability surface
|
Das, Priom
|
|
|
244 |
C |
p.
|
artikel
|
| 116 |
Thermal properties of ZrSe2 and HfS2/ZrSe2 heterojunctions subjected to tensile strain
|
Sun, Shihang
|
|
|
244 |
C |
p.
|
artikel
|
| 117 |
Thermoelectric properties of low thermal conductivity half Heuslers TiXPb (X = Ni, Pd, Pt): A first principles investigation
|
Khatri, Prakash
|
|
|
244 |
C |
p.
|
artikel
|
| 118 |
Thermomechanical fracture of fullerene nanosheets based on reactive molecular dynamics simulations
|
Giannopoulos, Georgios I.
|
|
|
244 |
C |
p.
|
artikel
|
| 119 |
The shape of dendritic tips, primary stems and envelopes: Morphological theory versus phase-field simulations
|
Toropova, Liubov V.
|
|
|
244 |
C |
p.
|
artikel
|
| 120 |
Toward diverse polymer property prediction using transfer learning
|
Kazemi-Khasragh, Elaheh
|
|
|
244 |
C |
p.
|
artikel
|
| 121 |
TTEP: A code for efficient calculation of the thermal transport from constant electron-phonon coupling approximation
|
Dai, Shengnan
|
|
|
244 |
C |
p.
|
artikel
|
| 122 |
Understanding the RBS/c spectra of irradiated tungsten: A computational study
|
Bruncrona, Andreas
|
|
|
244 |
C |
p.
|
artikel
|
| 123 |
Uniaxial tensile behaviors and Hall-Petch relationship of polycrystalline 316LN stainless steel via molecular dynamics simulation
|
Hong, C.
|
|
|
244 |
C |
p.
|
artikel
|
| 124 |
Void nucleation at tilt grain boundaries: Atomic-scale insights
|
Shashaani, Armin
|
|
|
244 |
C |
p.
|
artikel
|
Tijdschrift beschrijving