Results 121 to 130 of about 68,824 (259)

Positive‐Tone Nanolithography of Antimony Trisulfide with Femtosecond Laser Wet‐Etching

Advanced Functional Materials, EarlyView.
A butyldithiocarbamic acid (BDCA) etchant is used to fabricate various micro‐ and nanoscale structures on amorphous antimony trisulfide (a‐Sb2S3) thin film via femtosecond laser etching. Numerical analysis and experimental results elucidate the patterning mechanism on gold (reflective) and quartz (transmissive) substrates.
Abhrodeep Dey, Uwe Hübner, Albane Benardais, Xiaofei Wu, Andrea Dellith, Jan Dellith, Torsten Wieduwilt, Henrik Schneidewind, Markus A Schmidt, Virginie Nazabal, Volker Deckert, Jer‐Shing Huang, Wei Wang   +12 more
wiley   +1 more source

Combined QM/MM, Machine Learning Path Integral Approach to Compute Free Energy Profiles and Kinetic Isotope Effects in RNA Cleavage Reactions. [PDF]

J Chem Theory Comput, 2022
Giese TJ, Zeng J, Ekesan Ş, York DM.
europepmc   +1 more source

Host‐Directed Biomaterials for Combatting Bloodstream Infections: From Macrocyclic Peptides to Immune‐Activating Cell Backpacks

Advanced Functional Materials, EarlyView.
Bloodstream infections (BSI) are one of the leading causes of mortality and morbidity in both civilian and military populations. This paper summarizes recent progress in novel treatment strategies to manage BSI arising from both bacterial and fungal pathogens using molecules, particles, and materials to elicit host‐directed immunity.
Thomas Thomou, Jagadish Krishnappa, Justin B. Schaal, Prasad Tongaonkar, Dat Q. Tran, Wenchao Gu, Yung‐Fu Chang, Michael E. Selsted, Shaoyi Jiang, Samir Mitragotri, Michael Super, Christopher J. Bettinger   +11 more
wiley   +1 more source

Exact path-integral representation of the Wright-Fisher model with mutation and selection. [PDF]

BMC Genomics
Waxman D.
europepmc   +1 more source

Centroid Molecular Dynamics Can Be Greatly Accelerated through Neural Network Learned Centroid Forces Derived from Path Integral Molecular Dynamics. [PDF]

J Chem Theory Comput, 2022
Loose TD, Sahrmann PG, Voth GA.
europepmc   +1 more source

Electroactive Metal–Organic Frameworks for Electrocatalysis

Advanced Functional Materials, EarlyView.
Electrocatalysis is crucial in sustainable energy conversion as it enables efficient chemical transformations. The review discusses how metal–organic frameworks can revolutionize this field by offering tailorable structures and active site tunability, enabling efficient and selective electrocatalytic processes.
Irena Senkovska, Yutong Luo, Ruyan Zhao, Jianjun Zhang, Mingchao Wang, Xinliang Feng, Eike Brunner, Stefan Kaskel   +7 more
wiley   +1 more source

Path Integral-Free Energy Perturbation (PI-FEP) Simulations: Kinetic Isotope Effects of Proton/Deuteron Transfer Reactions in Aqueous Solution. [PDF]

Wiley Interdiscip Rev Comput Mol Sci
Gao J, Huang GS, Simon A, Caballero E, Chen K, Fahrenbruch MZ, Fairbourn D, Harreschou I, Kauffman S, Thoma C, Zamora MD.   +10 more
europepmc   +1 more source

Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient Temperature. [PDF]

J Chem Theory Comput, 2022
Li C, Paesani F, Voth GA.
europepmc   +1 more source

Biomimetic Iridescent Skin: Robust Prototissues Spontaneously Assembled from Photonic Protocells

Advanced Functional Materials, EarlyView.
Uniform nanoparticles are induced to form arrays (photonic crystals) in the cores of biopolymer capsules, endowing these ‘protocells’ with structural color. These protocells are then assembled into large self‐standing objects, i.e., prototissues, with robust mechanical properties as well as iridescent optical properties.
Medha Rath, Briahnah Streeter, Satyam Srivastava, Jemma Wood, William E. Bentley, Taylor J. Woehl, Srinivasa R. Raghavan   +6 more
wiley   +1 more source

Accelerated Free Energy Estimation in <i>Ab Initio</i> Path Integral Monte Carlo Simulations. [PDF]

J Phys Chem Lett
Svensson P, Kalkavouras F, Hernandez Acosta U, Moldabekov ZA, Tolias P, Vorberger J, Dornheim T.   +6 more
europepmc   +1 more source