Results 151 to 160 of about 101,057 (252)

Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction. [PDF]

Nat Commun, 2021
Sun L, Marques MAL, Botti S.
europepmc   +1 more source

Glissile Interphase Boundaries Enable Collective Phase Switching in Epitaxial Polar Oxides

Advanced Functional Materials, EarlyView.
A triple point is identified in the phase diagram of low‐symmetry epitaxial BiFeO3 thin film along with an extended regime of phase competition associated with a flattened energy landscape. The electromechanical response is shown to be governed by correlated interphase‐boundary motion, including scale‐free avalanche dynamics characteristic of systems ...
Mohammad Moein Seyfouri, Oliver Paull, Ralph Bulanadi, Yasuhiro Sakamoto, Shintaro Yasui, Mikayla Lord, Mahak Chhabra, David Walker, Patrycja Paruch, Shery Chang, Nagarajan Valanoor, Daniel Sando   +11 more
wiley   +1 more source

Predicting the ritonavir crisis by revisiting the polymorph landscape with crystal structure prediction and form 4 structure solution. [PDF]

Commun Chem
Iuzzolino L, Kelly AW, Chaudhry MT, Jandl C, Stam D, Lee AY.   +5 more
europepmc   +1 more source

Crystal structure prediction with WIEN2k [PDF]

Acta Crystallographica Section A Foundations of Crystallography, 2005
K. Schwarz, P. Blaha
openaire   +1 more source

Advances in Sustainable and Wearable Textile Based Soft Robotics

Advanced Functional Materials, EarlyView.
This Review examines advances in wearable textile‐based soft robotics, focusing on sustainable materials, integrated sensing, and scalable actuation. It discusses manufacturing and system integration across healthcare, assistive robotics, prosthetics, and human–machine interfaces, and highlights key challenges in circular design, including life‐cycle ...
Zahir Abbas, Marzia Dulal, Sophia K. Novoselov, Victoria K. Novoselov, Kostya S. Novoselov, Shaila Afroj, Nazmul Karim   +6 more
wiley   +1 more source

Efficient Molecular Crystal Structure Prediction and Stability Assessment with AIMNet2 Neural Network Potentials. [PDF]

Cryst Growth Des
Nayal KS, O'Connor D, Zubatyuk R, Anstine DM, Yang Y, Tom R, Deng W, Tang K, Marom N, Isayev O.   +9 more
europepmc   +1 more source

Synergy of Solid-State NMR, Single-Crystal X-ray Diffraction, and Crystal Structure Prediction Methods: A Case Study of Teriflunomide (TFM). [PDF]

Cryst Growth Des, 2021
Pawlak T, Sudgen I, Bujacz G, Iuga D, Brown SP, Potrzebowski MJ.   +5 more
europepmc   +1 more source

Structure‐Guided Dynamical Mechanics in Bioinspired Double Twisted Laminated Thin Films

Advanced Functional Materials, EarlyView.
This work explores a dynamic mechanistic study of crack propagation and puncture testing via real‐time monitoring of crack initiation, propagation, and termination through nature‐inspired single and double twisted architectures fabricated from cellulose nanocrystals.
Justin Brackenridge, Olivia Harper, Jaejun Lee, Sergio Gonzalez‐Munoz, Vladimir V. Tsukruk   +4 more
wiley   +1 more source

Selecting a stable solid form of remdesivir using microcrystal electron diffraction and crystal structure prediction. [PDF]

RSC Adv, 2021
Sekharan S, Liu X, Yang Z, Liu X, Deng L, Ruan S, Abramov Y, Sun G, Li S, Zhou T, Shi B, Zeng Q, Zeng Q, Chang C, Jin Y, Shi X.   +15 more
europepmc   +1 more source

Optical Signature of Moiré Superlattices Formed by Twisted SrTiO3 Membranes

Advanced Functional Materials, EarlyView.
We discover optical signatures from bonded interfaces in twisted SrTiO3 moiré superlattices, including low‐frequency Raman vibrational modes and strong second‐harmonic generation, consistent with strong interlayer coupling inferred from cross‐sectional electron microscopy and ab initio calculations. ABSTRACT Moiré superlattices formed at the interfaces
T. A. M. Ragib Shahriar, Fumikazu Murakami, Xing He, Konnor Koons, Xinyan Li, Bumseop Kim, Shihan Qin, Varun Harbola, Jochen Mannhart, Yimo Han, Ruijuan Xu, Shengxi Huang, Andrew M. Rappe, Hanyu Zhu   +13 more
wiley   +1 more source