Results 241 to 250 of about 2,867,791 (321)

Unravelling the Glycan Code: Molecular Dynamics and Quantum Chemistry Reveal How O-Glycan Functional Groups Govern OgpA Selectivity in Mucin Degradation by Akkermansia muciniphila. [PDF]

Microb Biotechnol
Khavani M, Mehranfar A, Mofrad MRK.
europepmc   +1 more source

Harnessing the Orientation of Columnar Discotic Liquid Crystals for Narrowband Blue Emission with Enhanced Out‐Coupling Efficiency Toward Improvement of SP‐OLEDs Performance

Advanced Functional Materials, EarlyView.
Solution‐processed OLEDs containing discotic liquid‐crystalline MR‐TADF emitters are reported. Supramolecular self‐assembly induces homeotropic columnar alignment, enforcing preferential horizontal orientation of the emitter transition dipole moment in spin‐coated films, which leads to an enhancement in the device light outcoupling efficiency while ...
Joydip De, Abhishek Kumar Gupta, Džiugas Litvinas, Francisco Tenopala‐Carmona, Matthias Lehmann, Malte C. Gather, Eli Zysman‐Colman   +6 more
wiley   +1 more source

Comparative Study of Isomeric TFSI and FPFSI Anions in Li-Ion Electrolytes Using Quantum Chemistry and Ab Initio Molecular Dynamics. [PDF]

J Phys Chem B
Kubisiak P, Narkevičius D, Nicotri C, Eilmes A.   +3 more
europepmc   +1 more source

Quantum Chemistry [PDF]

Nature, 1969
openaire   +1 more source

Nanodiamond‐Based Quantum Sensing Reveals Changes in Endo‐Lysosomal Activity of Stimulated Cardiac Fibroblasts in a Cellular Fibrosis Model

Advanced Functional Materials, EarlyView.
Quantum sensing reveals intricate patterns linking endo‐lysosomal maturation to cardiac fibrosis progression, highlighting complexity in cellular remodeling. This study investigates fibroblast‐to‐myofibroblast transition under cell aging, stiffness, and TGF‐β stimulation, comparing nanodiamond uptake, endo‐lysosomal dynamics, and free radical ...
Aldona Mzyk, Ezgi Yilmaz, Giovanni D Angelo, Kirstine Berg‐Sørensen   +3 more
wiley   +1 more source

Investigating Nanoscale Interactions of Host-Guest Complexes Formed Between CB[7] and Atenolol by Quantum Chemistry and Ultrasensitive Vibrational Spectroscopy. [PDF]

Sensors (Basel)
Onaciu A, Toma V, Borșa RM, Chiș V, Știufiuc GF, Culic C, Lucaciu CM, Știufiuc RI.   +7 more
europepmc   +1 more source

Accelerated Discovery of High Performance Ni3S4/Ni3Mo HER Catalysts via Bayesian Optimization

Advanced Functional Materials, EarlyView.
Integrated workflow accelerates the catalyst discovery of hydrogen evolution reaction via Bayesian optimization. An experiment‐trained surrogate model proposes synthesis conditions, guiding iterative refinement using electrochemical performance metrics.
Namuersaihan Namuersaihan, Zhiqiang Zhao, Oliver J. Conquest, Ying Shu, Haoyue Sun, Chunjing Su, Qi Cheng, Aloysius Soon, Catherine Stampfl, Jun Huang   +9 more
wiley   +1 more source

QupKake: Integrating Machine Learning and Quantum Chemistry for Micro-pK_a Predictions. [PDF]

J Chem Theory Comput
Abarbanel OD, Hutchison GR.
europepmc   +1 more source

Frontier Advances of Emerging High‐Entropy Anodes in Alkali Metal‐Ion Batteries

Advanced Functional Materials, EarlyView.
Recent advances in microscopic morphology control of high‐entropy anode materials for alkali metal‐ion batteries. Abstract With the growing demand for sustainable energy, portable energy storage systems have become increasingly critical. Among them, the development of rechargeable batteries is primarily driven by breakthroughs in electrode materials ...
Liang Du, Kaidi Zhang, Liang Wang, Di Zhao, Mengqing Hu, Mingli Li, Ming Zhou, Zhenzhen Wu, Mengyang Dong, Bo Fu, Porun Liu, Yun Wang, Hongxia Wang, Yuantong Gu, Lei Zhang   +14 more
wiley   +1 more source

Impact of Protonation Sites on Collision-Induced Dissociation-MS/MS Using CIDMD Quantum Chemistry Modeling. [PDF]

J Chem Inf Model
Lee J, Tantillo DJ, Wang LP, Fiehn O.
europepmc   +1 more source