Results 161 to 170 of about 422,052 (292)

Exploring Hückel Molecular Orbital Energies through Variational and Phase Estimation Quantum Algorithms. [PDF]

J Phys Chem Lett
Han DB, Hu KM, Lim HT, Kim HW.
europepmc   +1 more source

Selective Separation of the Rare Earth Elements Dysprosium and Neodymium via Tailoring Nanocellulose Chemical Structure

Advanced Functional Materials, EarlyView.
Dicarboxylate‐modified anionic hairy cellulose nanocrystals exhibit a high selectivity for dysprosium(III) over neodymium(III). This selectivity arises from disordered dicarboxylate cellulose “hairs” that enable cooperative ionic coordination, hydrogen bonding, and strain‐induced conformational shrinkage.
Roya Koshani, Shang‐Lin Yeh, Karuna Anna Sajeevan, Mica L. Pitcher, Dawson Alexander, Ratul Chowdhury, Amir Sheikhi   +6 more
wiley   +1 more source

Successive Orthorhombic Distortions in Kagome Metals by Molecular Orbital Formation. [PDF]

Adv Mater
Misawa R, Kitou S, Yamada R, Gaggl T, Nakano R, Shibata Y, Okamura Y, Kriener M, Baral PR, Nakamura Y, Ōnuki Y, Takahashi Y, Arima TH, Jovanovic M, Schoop LM, Hirschberger M.   +15 more
europepmc   +1 more source

Kβ X-ray Emission Spectroscopy of Cu(I)-Lytic Polysaccharide Monooxygenase: Direct Observation of the Frontier Molecular Orbital for H₂O₂ Activation. [PDF]

J Am Chem Soc, 2023
Lim H, Brueggemeyer MT, Transue WJ, Meier KK, Jones SM, Kroll T, Sokaras D, Kelemen B, Hedman B, Hodgson KO, Solomon EI.   +10 more
europepmc   +1 more source

Exciton‐Polaritons in Nanoscale Metal‐Organic Frameworks: A Platform for the Reversible Modulation of Strong Light‐Matter Coupling via the Chemical Environment

Advanced Functional Materials, EarlyView.
Strong exciton‐photon coupling is achieved by integrating porphyrin ligand‐based MOF nanoparticles in optical cavities, as evidenced by pronounced polariton branch anticrossing. The porous nature of the resonator enables precise, reversible tuning via vapor pressure, unlocking unprecedented chemical‐environment controlled dynamic polaritonic platforms ...
Beatriz de Sola‐Báez, Laura Caliò, Mauricio E. Calvo, Juan F. Galisteo‐López, Jesús Hernández‐Saz, Miriam Herrera‐Collado, Carolina Carrillo‐Carrión, Hernán Míguez   +7 more
wiley   +1 more source

Correction to "Designing Novel InhA Inhibitors for Antituberculosis Agents Using ab Initio Fragment Molecular Orbital Calculations". [PDF]

ACS Omega
Pornprom T, Pakamwong B, Sukchit D, Yuguchi M, Nagura Y, Sabishiro H, Chimura N, Punkvang A, Thongdee P, Suttisintong K, Kittakoop P, Kurita N, Pungpo P.   +12 more
europepmc   +1 more source

Relative gas-phase acidities of glucopyranose from molecular orbital calculations [PDF]

, 1999
Brad Mulroney, J. Barrie Peel, John C. Traeger   +2 more
openalex   +1 more source

Dual‐Ligand Metal‐Organic Frameworks via In Situ Amidoxime Engineering for Selective Ion Separation

Advanced Functional Materials, EarlyView.
Inspired by microbial ion‐trapping mechanisms, a mild and universal strategy is developed to construct highly porous amidoxime‐functionalized MOFs. DFT calculations and molecular force measurements reveal that the dual‐ligand amidoxime configuration significantly strengthens Ga(III) affinity.
Zhifang Lv, Guixia Fan, Yun Bai, Guosheng Li, Peng Li, Wenjihao Hu, Yijun Cao, Wenshuai Yang, Daoguang Teng, Hongbo Zeng   +9 more
wiley   +1 more source

Dynamical Fragment Molecular Orbital Interaction Analysis of SARS-CoV‑2 RNA-Dependent RNA Polymerase and Remdesivir. [PDF]

ACS Omega
Miyakawa S, Okuwaki K, Kawashima Y, Handa Y, Furuishi T, Yonemochi E, Kato K, Fukuzawa K.   +7 more
europepmc   +1 more source

Electric Field‐Dependent Conductivity as Probe for Charge Carrier Delocalization and Morphology in Organic Semiconductors

Advanced Functional Materials, EarlyView.
Applying a high electric field to a doped organic semiconductor heats up the charge carrier distribution beyond the lattice temperature, enhancing conductivity. It is shown that the associated effective temperature can be used to extract the effective localization length, which is a characteristic length scale of charge transport and provides ...
Morteza Shokrani, Felix Maximilian Graf, Anton Kompatscher, Dennis Derewjanko, Martijn Kemerink   +4 more
wiley   +1 more source