Results 211 to 220 of about 21,681 (299)

Exploratory In Silico Evaluation of Microencapsulation Matrices for Indomethacin. [PDF]

Molecules
Vargas Rubio KI, Delgado E, Cabrales-Arellano P, Gamboa Gómez CI, Rojas-Contreras JA, Guerrero Rivera R, Martínez Gómez VJ, Cordero Soto IN, Contreras Hernández MG, Reyes Jáquez D.   +9 more
europepmc   +1 more source

Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation

Advanced Intelligent Discovery, EarlyView.
Predicting a crystal’s structure from composition alone is a long‐standing challenge in materials discovery. The CSP180 benchmark of 180 inorganic crystals evaluates thirteen crystal structure prediction algorithms requiring no density functional theory (DFT) against DFT‐based baselines across twelve metrics.
Lai Wei, Sadman Sadeed Omee, Rongzhi Dong, Nihang Fu, Yuqi Song, Edirisuriya M. Dilanga Siriwardane, Meiling Xu, Ming Hu, Chris Wolverton, Jianjun Hu   +9 more
wiley   +1 more source

Landau level and active manipulation of elastic waves in topological robotic metamaterials. [PDF]

Sci Adv
Cui LF, Wang YZ.
europepmc   +1 more source

Revealing Hidden Raman Signatures Through Attention‐Based Spectral Unmixing

Advanced Intelligent Systems, EarlyView.
Weak Raman signatures are recovered from background‐dominated spectra using a transformer‐based, reference‐free spectral unmixing AI framework. Self‐attention reconstructs substrate contribution directly from mixed data, enabling reliable extraction of previously inaccessible vibrational features.
Dmitriy A. Poteryayev, Pietro Novelli, Annalisa Coriolano, Riccardo Dettori, Valentina Tozzini, Fabio Beltram, Massimiliano Pontil, Antonio Rossi, Stiven Forti, Camilla Coletti   +9 more
wiley   +1 more source

Resonance-Enhanced Four-Wave Mixing Imaging for Mapping Defect Regions in Vanadium-Doped WS₂ Monolayers. [PDF]

Small Methods
Menescal F, Sousa FB, Liu M, Barboza APM, Curvelo IF, Matos MJS, Da Zhou, Neves BRA, Chacham H, Terrones M, Carvalho BR, Malard LM.   +11 more
europepmc   +1 more source

Density functional theory investigation of oxygen-deficient SnO2-x: Optoelectronic property tuning and hydrogen gas interaction. [PDF]

PLoS One
Kumar M, Pandey PS, Reddy MS, Gehlot A, Keshari JP, Pradhan AK, Singh GK, Singh B.   +7 more
europepmc   +1 more source

CO‐Adsorption on MgO Revisited: Polarization‐Resolved Identification of Step Edges as the Dominant Defects on MgO(100) and MgO(110)

Angewandte Chemie International Edition, EarlyView.
By combining polarization‐resolved IRRAS with hybrid HSE06 DFT calculations, we establish site‐specific vibrational fingerprints, adsorption geometries, and binding energies for CO on wide‐band‐gap MgO surfaces. Low‐coordinated Mg4c2+ step‐edge sites, rather than terrace Schottky defects, are identified as the dominant binding and reactive sites, with ...
Wangtao Li, Chengwu Yang, Pablo G. Lustemberg, Zairan Yu, Alexei Nefedov, Weijia Wang, Gianfranco Pacchioni, M. Veronica Ganduglia‐Pirovano, Yuemin Wang, Christof Wöll   +9 more
wiley   +1 more source

Coverage Effects on Hydrogen Evolution across Metals, Oxides, MXenes, and Dichalcogenides. [PDF]

ACS Omega
Mocelim M, Freire RLH, Moraes PIR, Branco Neto MMC, Da Silva JLF.   +4 more
europepmc   +1 more source

Methanol Decomposition on TiO2 Under Ambient Conditions: Cooperative Proton Transfer at Hydrated Interfaces

Angewandte Chemie International Edition, EarlyView.
Under ambient conditions, the TiO2 surface becomes hydrated by adsorbed hydroxyl groups (OH) and water molecules. This surface hydration promotes methanol decomposition, rendering the first deprotonation step nearly barrierless compared with ideal UHV conditions.
Milad Salarinasab, Julian Andreas Hochhaus, Jing Wang, Aimeric Ouvrard, Anas Akhtar, Michele Capra, Kristina Tschulik, Carsten Westphal, Mirko Cinchetti, Bo Wen, Li‐Min Liu, Zhe Wang, Ahmed Ghalgaoui   +12 more
wiley   +1 more source

First-Principles Study of Sr_2-<i>x</i> La _<i>x</i> FeO₄ and Comparison with Sr₂FeO_4‑δ: The Nature of the Positively Charged Defect Determines the Character of the Electronic Structure. [PDF]

J Phys Chem C Nanomater Interfaces
Mastrikov YA, Gryaznov D, Chesnokov A, Zvejnieks G, Sokolov M, Kuklja MM, Merkle R, Kotomin E.   +7 more
europepmc   +1 more source