Papers citing Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection
On the generality of a preferred orientation at interfaces of crystals
Materials Today Advances · 2025
Catherine Zhou, Gregory S. Rohrer, A. Salvador
Read original paper ↗ ·High-throughput synthesis and evaluation of metal and metal oxide precursor films for two-step conversion to MoSe2
npj 2D Materials and Applications · 2025
Brian M. Everhart, Drake Austin, Mark Anayee, Mike A. Altvater, Benjamin M. Robertson, Matthew Kleyn, Lee Josephson, Mike Simmons, Arthur R. Woll, Peter R. Stevenson, Kurt G. Eyink, Michael R. Snure, Nicholas R. Glavin, Chris Muratore
Read original paper ↗ ·Durable Lithium Metal Anodes Enabled by {110}‐Textured Epitaxy on a LiF@Ag Commensurate Heterostructure
Advanced Science · 2025
Liming Zhang, Xuemin Wang, Xiaotong Sun, Haobo Yang, Xinyi Miao, Z.G. Gu, Chuanzhong Chen, Cheng Hu
Read original paper ↗ ·Optical and photocatalytic property of zinc sulfide/graphene (ZnS/G) heterostructure using Density Functional Theory (DFT)
Solid State Communications · 2025
Tofik Achalu Hussen, Mulualem Abebe Mekonnen, Newayemedhin Aberra Tegegne, Fekadu Gashaw Hone
Read original paper ↗ ·An Atomistic Study of Reactivity in Solid-State Electrolyte Interphase Formation for Li/Li7P3S11
The Journal of Physical Chemistry C · 2025
Bryant Y. Li, Vir Karan, Aaron D. Kaplan, Mingjian Wen, Kristin Aslaug Persson
Read original paper ↗ ·Screening of p-type transparent conducting materials for binary heavy metal chalcogenides
Journal of Solid State Chemistry · 2025
Gui‐Zhu Ran, Ya‐Le Tao, Zhengtang Liu, Qi‐Jun Liu
Read original paper ↗ ·Spin reorientation and controllable magnetic anisotropy in two-dimensional MnSe2/As van der Waals heterostructures
iScience · 2025
Wei Chen, Yunpeng Lan, Jujian Liao, You-neng Guo
Read original paper ↗ ·Synergistic effects in 2D Nb2Se2C/graphene heterostructures for high-performance anode applications
Applied Surface Science · 2025
Shahab Rahimi Herabad, Mohammad Ali Mohebpour, HAMID RAHIMPOUR SOLEIMANI
Read original paper ↗ ·Convergence to Triply Periodic Minimal Surfaces in Crystals
Springer theses · 2026
Mengdi Yin
Read original paper ↗ ·DFT-Informed Machine Learning Prediction of Actinide Doping Energies in Transition-Metal and Lanthanide Oxides
SSRN Electronic Journal · 2026
Haokai Zhang, Zhenzhen Wang, Xueyun Gao, Xingfa Gao
Read original paper ↗ ·First-Principles Study of a Si2HCl/GaP Heterostructure: A New Material for Photocatalysis and Solar Energy
Springer proceedings in physics · 2026
Ritika Negi, Bharti Thakur, Satish Kumar, Arun Kumar
Read original paper ↗ ·Mechanistic insight into the effects of A-site doping in perovskite nanorods on interfacial Li-ion and Na-ion transport in polymer–perovskite composite electrolytes
Journal of Materials Chemistry A · 2026
Lauren B Shepard, Ji-young Ock, Amit Bhattacharya, T H Wang, Albina Y. Borisevich, Michelle L. Lehmann, Sheng Dai, Raphaële J. Clément, Alexei P. Sokolov, Xi Chelsea Chen, Susan B. Sinnott
Read original paper ↗ ·Reversibility and Continuous Deformations
Springer theses · 2026
Mengdi Yin
Read original paper ↗ ·Structural effects of composition tuning in A-site disordered perovskite La 0.5 Li 0.5− x M x TiO 3 (M = Na, K) nanorods for fast interfacial transport for solid composite electrolyte design
Journal of Materials Chemistry A · 2026
Lauren B Shepard, Albina Y. Borisevich, Tao Wang, Ji-young Ock, Alexei P. Sokolov, Xi Chelsea Chen, Sheng Dai, Susan B. Sinnott
Read original paper ↗ ·Unlocking the potential of a novel 2D VBC and a VBC/graphene heterostructure as efficient hosts for Li-ion batteries
Materials Advances · 2026
Liaqat Ali, Javed Rehman, Chong‐Wen Zhou
Read original paper ↗ ·Unraveling interfacial electron transfer dynamics in noble metal cocatalyst modified ferroelectric photocatalysts via nonadiabatic molecular dynamics simulations
Journal of Materials Chemistry A · 2026
Jian-An Liu, Lichang Yin, Lianzhou Wang, Gang Liu
Read original paper ↗ ·Controlled Growth of Rare-Earth-Doped TiO 2 Thin Films on III–V Semiconductors for Hybrid Quantum Photonic Interfaces
ACS Applied Optical Materials · 2026
H. Hammer, Caleb Whittier, Nathan A. Helvy, Christopher M. Rouleau, Nabil D. Bassim, Ravitej Uppu
Read original paper ↗ ·FCC-HCP phase transition in ultrathin gold films: A first-principles investigation
Acta Materialia · 2026
Jun Pei, Tong Zhang, Tao Liu, Yuanbiao Tong, Pan Wang, Binglun Yin, Yang Gao
Read original paper ↗ ·First-principles insights into the electronic and optical behavior of ANiO3 perovskites with alkali and alkaline earth metal substitution
Materials Today Sustainability · 2026
Pardis Hosseini Nejad Sabet, Saeedeh Sarabadani Tafreshi, Mostafa Torkashvand
Read original paper ↗ ·Elucidating enhanced Al3+ kinetics in a V2O5/Ti3C2Tx nanocomposite for aqueous aluminium-ion battery cathodes
Journal of Power Sources · 2026
Kaifee Sayeed, Priyanka Chahal, Ummar M. Bhat, Sabiar Rahaman, Priya Johari, Kavita A. Pandey
Read original paper ↗ ·Electronic and optical property modulation in GaSe/ZrS 2 and Janus GaSe/ZrSTe van der Waals heterostructures under shear strain
Physica Scripta · 2026
Ruiyuan Li, Yuan Liu, Lü Yang, Guili Liu
Read original paper ↗ ·Accelerated identification of galvanic corrosion-inhibiting intermetallics in Al alloys via high-throughput DFT calculations and machine learning
Materials Today Chemistry · 2026
Haini Jin, Changmei Hao, Zhe Shen, Peng Kuai, Lina Han, Yehua Jiang, Jing Feng, Yudong Sui
Read original paper ↗ ·Unlocking High-Energy Metal Fluoride Cathodes through Modulated Interfacial Kinetics
Journal of the American Chemical Society · 2026
Y N Wu, Xingyu Guo, Weiye Nie, Zhentao Pang, Xiaotong Liu, RC Li, Jiewen Li, Yanpei Fan, Hui Zhou, Z K Wang, Y H Deng, Baoming Wang, Feiyu Kang, M. Stanley Whittingham, Bohua Wen
Read original paper ↗ ·Giant perpendicular magnetic anisotropy, above-room-temperature ferromagnetism, and Rashba spin splitting in a van der Waals MnSe2/PtSe2 heterostructure
Journal of Solid State Chemistry · 2026
Wei Chen (23863), Xuelin Tong, Jujian Liao, Youneng Guo
Read original paper ↗ ·Systematic modeling of atomic matching in incoherent and heterointerfaces
Acta Materialia · 2026
Kazutoshi Inoue, Mitsuhiro Saito, Kazuaki Kawahara, Shun Kondo, Qian Chen, Motoko Kotani, Yuichi Ikuhara
Read original paper ↗ ·An Investigation into the Kinetic Persistence of TiO2 Polymorphs Using Machine-Learning-Driven Pathfinding in Crystal Configuration Space
Journal of Chemical Theory and Computation · 2026
Max C. Gallant, David Mrdjenovich, Kristin Aslaug Persson
Read original paper ↗ ·Polarization-driven modulation of electronic properties in Fe3Sn/BaTiO3 heterostructures
Physics Letters A · 2026
ShuaiHua Zhang, YingXin Wang, Bo Chen, Yongmei Zhang
Read original paper ↗ ·First-principles study of neutral alkali-metal (Li, Na, and K) atom adsorption and electronic properties in a MoS2/MoSe2 van der Waals heterostructure
Micro and Nanostructures · 2026
Ruoyu Feng, Tao Shen, Zexiang Li, Hanchong Liu, Jiaoyang Liu
Read original paper ↗ ·