Results 231 to 240 of about 359,528 (286)

Using the Photostationary State of Arylazopyrazoles to Control Phase Transitions of Liquid Crystals

Advanced Functional Materials, EarlyView.
A series of new arylazopyrazole photoswitches is designed as dopants for liquid crystalline materials. Unprecedented, the distribution of photoisomers at the photostationary state upon irradiation with light of specific wavelengths (365, 460, 520 nm) is used to control the liquid crystalline phase transitions under isothermal conditions, including ...
Tobias Thiele, Kristina Hrybenko, Christoph Wölper, Michael Giese   +3 more
wiley   +1 more source

Coexisting Rashba/Dresselhaus Spin Splitting in Solution‐Processed Bournonite Films Using Circular Photogalvanic Effect

Advanced Functional Materials, EarlyView.
Circular photogalvanic effect measurements and first‐principles calculations reveal spin‐splitting states in solution‐processed bournonite films (CuPbSbS3) due to structural and bulk inversion asymmetry. The results provide experimental confirmation of coexisting Rashba and Dresselhaus spin‐splitting states in this non‐centrosymmetric chalcogenide ...
Aeron McConnell, Sasa Wang, Andrew Grieder, Yuan Ping, David B. Mitzi, Dali Sun   +5 more
wiley   +1 more source

Electron–Matter Interactions During Electron Beam Nanopatterning

Advanced Functional Materials, EarlyView.
This article reviews the electron–matter interactions important to nanopatterning with electron beam lithography (EBL). Electron–matter interactions, including secondary electron generation routes, polymer radiolysis, and electron beam induced charging, are discussed.
Camila Faccini de Lima, Prathiba Thamizhavel, Taylor J. Woehl   +2 more
wiley   +1 more source

Toughening β‐Ga2O3 via Mechanically Seeded Dislocations

Advanced Functional Materials, EarlyView.
β‐Ga2O3 is promising for next‐generation semiconductors but its brittleness limits flexible and high‐precision applications. Here, mechanically seeded dislocations introduced by surface deformation improved damage tolerance in (001) β‐Ga2O3. Nanoindentation and characterization show dislocations suppress cleavage cracks by enabling stable plastic ...
Zanlin Cheng, Jiawen Zhang, Peng Gao, Guosong Zeng, Xufei Fang, Wenjun Lu   +5 more
wiley   +1 more source

Toward Scalable Solutions for Silver‐Based Gas Diffusion Electrode Fabrication for the Electrochemical Conversion of CO2 – A Perspective

Advanced Functional Materials, EarlyView.
In this study, the preparation techniques for silver‐based gas diffusion electrodes used for the electrochemical reduction of carbon dioxide (eCO2R) are systematically reviewed and compared with respect to their scalability. In addition, physics‐based and data‐driven modeling approaches are discussed, and a perspective is given on how modeling can aid ...
Simon Emken, K. Ashoke Raman, Alexander Bauer, Violeta Karyofylli, Eva Jodat, André Karl, Rüdiger‐A. Eichel   +6 more
wiley   +1 more source

Prediction of molecular crystal structures

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Crystal Structure and Prediction

Annual Review of Physical Chemistry, 2015
The notion of structure is central to the subject of chemistry. This review traces the development of the idea of crystal structure since the time when a crystal structure could be determined from a three-dimensional diffraction pattern and assesses the feasibility of computationally predicting an unknown crystal structure of a given molecule. Crystal
Thakur, Tejender S, Dubey, Ritesh, Desiraju, Gautam R   +2 more
openaire   +3 more sources

Cocrystal Synthesis through Crystal Structure Prediction

Molecular Pharmaceutics, 2023
Crystal structure prediction (CSP) is an invaluable tool in the pharmaceutical industry because it allows to predict all the possible crystalline solid forms of small-molecule active pharmaceutical ingredients. We have used a CSP-based cocrystal prediction method to rank ten potential cocrystal coformers by the energy of the cocrystallization reaction ...
Yuriy A. Abramov, Luca Iuzzolino, Yingdi Jin, Gregory York, Chien-Hung Chen, C. Scott Shultz, Zhuocen Yang, Chao Chang, Baimei Shi, Tian Zhou, Chandler Greenwell, Sivakumar Sekharan, Alfred Y. Lee   +12 more
openaire   +2 more sources

USPEX—Evolutionary crystal structure prediction

Computer Physics Communications, 2006
zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Glass, Colin W., Oganov, Artem R., Hansen, Nikolaus   +2 more
openaire   +1 more source

Crystal Structure Prediction for Eniluracil

Journal of Pharmaceutical Sciences, 2001
State-of-the-art molecular modeling tools were used to predict the crystal structure of eniluracil, a compound for which it has not been possible to grow a single crystal. Two methods were used, one that incorporates molecular structure and powder X-ray diffraction data and another that employs molecular structure and lattice energy calculations into ...
M, Sacchetti, P G, Varlashkin, S T, Long, R W, Lancaster   +3 more
openaire   +2 more sources