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                             53 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 Ab initio study of hydrogen diffusion in Be and Be12Ti for fusion applications Bachurin, D.V.
187 C p.
 artikel
2 A data science approach for advanced solid polymer electrolyte design Liu, Marianne
187 C p.
 artikel
3 A DFT accurate machine learning description of molten ZnCl2 and its mixtures: 2. Potential development and properties prediction of ZnCl2-NaCl-KCl ternary salt for CSP Pan, Gechuanqi
187 C p.
 artikel
4 A fully automated approach to calculate the melting temperature of elemental crystals Zhu, Li-Fang
187 C p.
 artikel
5 A low resources space time approach to the GW approximation Foerster, Dietrich
187 C p.
 artikel
6 Alternative algorithms for simultaneous modeling of ordering and intermediate compound growth during reactive diffusion Pasichna, Viktoriia
187 C p.
 artikel
7 A molecular dynamic study of the effects of high pressure on the structure formation of liquid metallic Ti62Cu38 alloy during rapid solidification Domekeli, Unal
187 C p.
 artikel
8 An atomistic investigation on the wear of diamond during atomic force microscope tip-based nanomachining of gallium arsenide Fan, Pengfei
187 C p.
 artikel
9 A Novel Method for Estimating the Charge Equilibrium within the Dendrites of Rechargeable Batteries Aryanfar, Asghar
187 C p.
 artikel
10 Atomic arrangements, bond energies, and charge distribution on Si(001) surfaces with the adsorption of a Ge dimer by DFTB calculations Wu, Lijun
187 C p.
 artikel
11 Atomistic investigation of functionalized polyethylene-alumina interfacial strength and tensile behaviour Olsson, Pär A.T.
187 C p.
 artikel
12 Atomistic investigation on initiation of stress corrosion cracking of polycrystalline Ni60Cr30Fe10 alloys under high-temperature water by reactive molecular dynamics simulation Liu, Xiaolong
187 C p.
 artikel
13 Atomistic simulations on orientation dependent martensitic transformation during nanoindentation of NiTi shape-memory alloys Ko, Won-Seok
187 C p.
 artikel
14 Automated ReaxFF parametrization using machine learning Daksha, Chaitanya M.
187 C p.
 artikel
15 Boron and nitrogen edges modify the thermal conductivity of phagraphene nanoribbons: Molecular dynamics simulations Wu, Song
187 C p.
 artikel
16 Editorial Board
187 C p.
 artikel
17 Effective mobility of BCC dislocations in two-dimensional discrete dislocation plasticity Katiyar, T.
187 C p.
 artikel
18 Effect of shape memory alloys on the mechanical properties of metallic glasses: A molecular dynamics study Li, W.W.
187 C p.
 artikel
19 Effects of cell defects on the mechanical and thermal properties of carbon honeycombs Du, Yao
187 C p.
 artikel
20 Electronic band structure of semiconductor alloys: From ab initio to k · p via computational alchemy, on example of Ge 1 - x Sn x alloy Scharoch, Paweł
187 C p.
 artikel
21 First-principles study of oxygen-terminated periodically porous graphene Chae, Jinwoong
187 C p.
 artikel
22 First-principles study of tensile and shear strength of Fe-Al and α -AlFeSi intermetallic compound interfaces Khalid, Muhammad Zeeshan
187 C p.
 artikel
23 Fitting of interatomic potentials by a differential evolution algorithm Rech, Giovani L.
187 C p.
 artikel
24 Fully resolved strain field of the β ″ precipitate calculated by density functional theory Frafjord, Jonas
187 C p.
 artikel
25 Generating digital twins of mesoporous silica by graph-based stochastic microstructure modeling Prifling, Benedikt
187 C p.
 artikel
26 Graphene-based nanoscale version of da Vinci’s reciprocal structures Fonseca, Alexandre F.
187 C p.
 artikel
27 Interaction potential function for the deformation analysis of potassium dihydrogen phosphate using molecular dynamics simulation Yang, Shengyao
187 C p.
 artikel
28 Interfacial interactions and properties of lead oxysalts passivated MAPbI3 perovskites from first-principles calculations Guo, Yao
187 C p.
 artikel
29 Investigation on the stability and antifouling properties of polyvinylidene fluoride (PVDF)-zwitterion mixed matrix membranes (MMMs) using molecular dynamics simulation (MDS) Bui, Vu Tan
187 C p.
 artikel
30 Local structure and bonding environment of intermetallic β 1 precipitate phase nucleus in binary Mg-Nd Choudhuri, Deep
187 C p.
 artikel
31 Low-valency gallium PAW for faster defect calculations in GaN using plane wave DFT Brock, C.N.
187 C p.
 artikel
32 Machine learned metaheuristic optimization of the bulk heterojunction morphology in P3HT:PCBM thin films Munshi, Joydeep
187 C p.
 artikel
33 Machine learning based a priori prediction on powder samples of sintering-driven abnormal grain growth Swaroop, Abhimanyu
187 C p.
 artikel
34 MATCOR, a program for the cross-validation of material properties between databases Marquez Chavez, Jorge
187 C p.
 artikel
35 Molecular dynamics simulations of spontaneous and seeded nucleation and theoretical calculations for zinc selenide Separdar, Leila
187 C p.
 artikel
36 Monte Carlo simulation of order-disorder transition in refractory high entropy alloys: A data-driven approach Liu, Xianglin
187 C p.
 artikel
37 On segregation in multicomponent alloys: Surface segregation in austenite and FeCrCoNiMn alloys Ruban, A.V.
187 C p.
 artikel
38 Rapid generation of optimal generalized Monkhorst-Pack grids Wang, Yunzhe
187 C p.
 artikel
39 Segregation and embrittlement of gold grain boundaries Scheiber, Daniel
187 C p.
 artikel
40 Shape, size, pressure and matrix effects on 2D spin crossover nanomaterials studied using density of states obtained by dynamic programming Linares, Jorge
187 C p.
 artikel
41 Simulation study of helium bubble coalescence in tungsten at various temperatures relevant to fusion conditions Zhan, Jie
187 C p.
 artikel
42 Structural stability, surface and photocatalytic properties of CdGeP2: A DFT study Rugut, Elkana
187 C p.
 artikel
43 Surface segregation in multicomponent high entropy alloys: Atomistic simulations versus a multilayer analytical model Chatain, Dominique
187 C p.
 artikel
44 Temperature-dependent brittle-ductile transition of α-graphyne nanotubes under uniaxial tension Zhang, Cun
187 C p.
 artikel
45 Theoretical exploration electrocatalytic active of spinel M2CoO4 (M = Co, Fe and Ni) as efficient catalyst for water splitting Liu, Li
187 C p.
 artikel
46 Theoretical investigation of spin-dependent electron transport properties of dibromobenzene based positional isomers Aadhityan, A.
187 C p.
 artikel
47 Theoretical investigation of the removal of nitrate ions from contaminated aqueous solution using functionalized silicon carbide nanosheets Azamat, Jafar
187 C p.
 artikel
48 Three-dimensional Phase-field simulation of γ″ precipitation kinetics in Inconel 625 during heat treatment Yenusah, Caleb O.
187 C p.
 artikel
49 Towards improved speed and accuracy of laser powder bed fusion simulations via multiscale spatial representations Ganeriwala, Rishi K.
187 C p.
 artikel
50 Triple junction controlled grain growth in thin films Zöllner, D.
187 C p.
 artikel
51 Tunable electronic structure and magnetic properties of two-dimensional g-C3N4/Cr2Ge2Te6 van der Waals heterostructures Gao, Yaoqi
187 C p.
 artikel
52 Two-dimensional phase-field study for spangle texture formation in hot-dip galvanizing Takaki, Tomohiro
187 C p.
 artikel
53 Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows Uhrin, Martin
187 C p.
 artikel
                             53 gevonden resultaten
 
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