Results 141 to 150 of about 2,903,061 (286)

Atomistic simulation of biaxial liquid crystals and mixtures of liquid crystals [PDF]

, 2007
In this thesis molecular dynamics (MD) simulations at a fully-atomistic level have been undertaken to study the biaxiality and the structure of the liquid crystalline phase formed by the para-heptylbenxoate diester of 2.5-bis-(p-hydroxyphenyl)-1,3,4 ...
Pelaez Laguno, Jorge
core  

Reaction prediction via atomistic simulation: from quantum mechanics to machine learning. [PDF]

iScience, 2021
Kang PL, Liu ZP.
europepmc   +1 more source

Quantifying Subsurface Weak in‐Plane Magnetization of Mixed Phase BiFeO3 by Scanning Nitrogen Vacancy Magnetometry

Advanced Functional Materials, EarlyView.
We use scanning nitrogen vacancy magnetometry to directly image the weak in‐plane magnetic moments in mixed phase BiFeO3 at the nanoscale and quantify the local magnetic moments to be 18.8±2.0 μB/nm2 in the rhombohedral‐like phase and 1.5±0.6 μB/nm2 in the well‐known non‐magnetic tetragonal‐like phase.
Lei Wang, Zhewen Xu, Yuwen Xu, Björn Josteinsson, Simon Josephy, Dawei Zhang, Yunlong Sun, Heung‐Sik Park, Jihun Kim, Kanghyun Chu, Kyung Song, Danyang Wang, Chan‐Ho Yang, Andrea Morales, Jan Seidel   +14 more
wiley   +1 more source

The influence of single-point mutation D614G on the binding process between human angiotensin-converting enzyme 2 and the SARS-CoV-2 spike protein-an atomistic simulation study. [PDF]

RSC Adv, 2023
Shi C, Jiao Y, Yang C, Sun Y.
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

Simulation-Enhanced Atom Probe for Complete 3D Atomistic Imaging

, 2013
Simulation-Enhanced Atom Probe for Complete 3D Atomistic ...
B Gault (13610296), XY Cui (9855974), AJ Breen (14348310), R Powles (13632547), Ross Marceau (13091346), LT Stephenson (14865673), MP Moody (14865667), AV Ceguerra (14865670), SP Ringer (14348322)   +8 more
core  

Phase transformation and subsurface damage formation in the ultrafine machining process of a diamond substrate through atomistic simulation. [PDF]

Sci Rep, 2021
Nguyen VT, Fang TH.
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

Unlocking 3D nanoparticle shapes from 2D HRTEM images: A Deep Learning breakthrough [PDF]

BIO Web of Conferences
Moreau Romain, Amara Hakim, Moreaud Maxime, Nelayah Jaysen, Moncomble Adrien, Alloyeau Damien, Ricolleau Christian, Gatti Riccardo   +7 more
doaj   +1 more source

Embedded Ferroelectric Nanoclusters Can Drive Polarization Reversal in a Non‐Ferroelectric Polar Film via the Proximity Effect

Advanced Functional Materials, EarlyView.
Ferroelectric nanoclusters create local internal fields in a normally non‐switchable polar film because of polarization mismatch at their interfaces. That field opposes polarization in the regions with larger polarization and reinforces polarization in the regions with smaller polarization.
Anna N. Morozovska, Eugene A. Eliseev, Sergei V. Kalinin, Long‐Qing Chen, Dean R. Evans, Venkatraman Gopalan   +5 more
wiley   +1 more source