Results 261 to 270 of about 611,383 (325)

Alignment-free Prediction of Ribonucleases using a Computational Chemistry approach: Comparison with HMM model and Isolation from Schizosaccharomyces pombe, Prediction, and Experimental assay of a new sequence

, 2008
Guillermı́n Agüero-Chapin, Humberto González‐Díaz, Gustavo de la Riva, Edrey Rodríguez, Aminael Sánchez‐Rodríguez, Gianni Podda, Roberto I. Vázquez-Padrón   +6 more
openalex   +1 more source

Multi‐Pathway Upconversion Emission in Symmetry‐Broken Nanocavities: Broadband Multiresonant Enhancement and Anti‐Correlated Interfacial Sensitivity

Advanced Functional Materials, EarlyView.
Symmetry‐broken plasmonic nanoantenna arrays achieve broadband multiresonant enhancement of second harmonic generation (SHG), third harmonic generation (THG), and upconversion photoluminescence (UCPL), under femtosecond laser excitation across the near‐infrared range (1000–1600 nm).
Elieser Mejia, Yuming Zhao, Meitong Nie, Benjamin Pittelkau, Aditya Garg, Junyeob Song, Wenqi Zhu, Henri Lezec, Amit Agrawal, Wei Zhou   +9 more
wiley   +1 more source

Computational Chemistry-Based Identification of Ultra-Low Temperature Water-Gas-Shift Catalysts

, 2008
Manos Mavrikakis
openalex   +2 more sources

Autonomous Control of Extrusion Bioprinting Using Convolutional Neural Networks

Advanced Functional Materials, EarlyView.
This work presents a novel computer vision system for high‐fidelity monitoring of extrusion‐based bioprinting and a correction system utilizing convolutional neural networks for error mitigation. This system has demonstrated high detection accuracy and extrusion correction abilities that advance the state of the art toward accelerated printing ...
Daniel Kelly, Vasileios Sergis, Laura Ventura i Blanco, Karl Mason, Andrew C. Daly   +4 more
wiley   +1 more source

Atomic-Scale Design of Iron Fischer-Tropsch Catalysts; A Combined Computational Chemistry, Experimental, and Microkinetic Modeling Approach

, 2008
Manos Mavrikakis, James A. Dumesic, Rahul Nabar, Calvin Bartholonew, Hu Zou, Uchenna Prince Paul   +5 more
openalex   +2 more sources

3D Nano‐architected Polymer Shell Enables Reconfigurable Stabilized Blue Phase Soft Crystals

Advanced Functional Materials, EarlyView.
Spherical polymer shells featuring nanostructure of blue phase (BP) disclinations form via in situ photo‐polymerization within BP liquid crystals, providing controlled anchoring for BP nucleation and growth at room temperature and beyond. This architected confinement enhances BP thermal stability over a broad temperature range while enabling dynamic ...
Sepideh Norouzi, Yazael R. Morales‐Flores, Tadej Emersic, Jeremy Money, Otilio E. Rodriguez‐Lopez, Andrew Casale, Juan J. de Pablo, Jose A. Martinez‐Gonzalez, Monirosadat Sadati   +8 more
wiley   +1 more source

Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches. [PDF]

RSC Med Chem
Hazemann J, Kimmerlin T, Lange R, Mac Sweeney A, Bourquin G, Ritz D, Czodrowski P.   +6 more
europepmc   +1 more source

Parallel Computing in Computational Chemistry [PDF]

, 1995
openaire   +2 more sources

Solution‐Processable and Ambient‐Stable Highly Conductive p‐Type Polymers Derived from Dihydropyrazine and Ethylenedioxythiophene

Advanced Functional Materials, EarlyView.
This work presents π–conjugated polymers based on dihydropyrazine (DHP) and ethylenedioxythiophene (EDOT), developed to produce highly conductive, flexible films for printed electronics. By optimizing the DHP and EDOT ratio, strong and compact π–π stacking is achieved, resulting in polymer films with conductivities up to 1700 S cm−1 under ambient ...
Sung Jae Jeon, Naixin Zhao, Yi Yuan, Yuning Li   +3 more
wiley   +1 more source

Active Learning‐Driven Discovery of Sub‐2 Nm High‐Entropy Nanocatalysts for Alkaline Water Splitting

Advanced Functional Materials, EarlyView.
High‐entropy nanoparticles (HENPs) hold great promise for electrocatalysis, yet optimizing their compositions remains challenging. This study employs active learning and Bayesian Optimization to accelerate the discovery of octonary HENPs for hydrogen and oxygen evolution reactions.
Sakthivel Perumal, Da Bean Han, Thandapani Marimuthu, Taewaen Lim, Hyun Woo Kim, Junhyeok Seo   +5 more
wiley   +1 more source