Results 241 to 250 of about 170,778 (310)

<i>Ab initio</i> electronic structure calculations of lanthanide single-molecule magnets; a practical guide.

Chem Soc Rev
Chilton NF.
europepmc   +1 more source

Probabilistic single-particle cryo-EM ab initio 3D reconstruction in SIMPLE. [PDF]

Acta Crystallogr D Struct Biol
Van CTS, Reboul CF, Caesar JJE, Meana-Pañeda R, Lountos GT, Deme JC, Bryant OJ, Johnson S, Piczak CT, Valkov E, Lea SM, Elmlund H.   +11 more
europepmc   +1 more source

Reconstruction of Nickel Chalcogenide Induced Ruthenium Nanoparticles Embedding for Oxygen Evolution: Mechanism Switching Enables Enhanced Catalytic Activity

Advanced Science, EarlyView.
Ru nanoparticles supported nickel chalcogens (Ru/NiX, X = S, Se), which enable fast electrooxidation to form an adaptively Ru embedding structure, featured by the compressed Ru─O─Ni bridge bonds at the Ru/NiOOH interface. On the one hand, Ru nanoparticles have a high affinity for capturing the OH−, consequently increasing the *O radical coverage.
Yuewen Wu, Mingpeng Chen, Xinqi Chen, Huachuan Sun, Tong Zhou, Yun Chen, Dequan Li, Jin Zhang, Feng Liu, Hao Cui, Qingju Liu   +10 more
wiley   +1 more source

Ab initio machine-learning simulation of calcium carbonate from aqueous solutions to the solid state. [PDF]

Proc Natl Acad Sci U S A
Piaggi PM, Gale JD, Raiteri P.
europepmc   +1 more source

Sliding Ferroelectricity Driven Spin‐Layertronics in Altermagnetic Multilayers

Advanced Science, EarlyView.
Integrating sliding ferroelectricity with altermagnetism enables nonvolatile electrical control of spin and layer degrees of freedom. In bilayer CuF2, interlayer translation reverses layer‐locked spin‐split bands, establishing a multifunctional “spin‐layertronic” platform.
Rui Peng, Guangxu Su, Yangyang Fan, Jiaan Li, Fanxin Liu, Yee Sin Ang   +5 more
wiley   +1 more source

Helixer: ab initio prediction of primary eukaryotic gene models combining deep learning and a hidden Markov model. [PDF]

Nat Methods
Holst F, Bolger AM, Kindel F, Günther C, Maß J, Triesch S, Kiel N, Saadat N, Ebenhöh O, Usadel B, Schwacke R, Weber APM, Bolger ME, Denton AK.   +13 more
europepmc   +1 more source

Strain Tuning the Occupation of Candidate Topological Weyl States in W‐Doped MoTe2

Advanced Science, EarlyView.
The present study investigates strain‐induced modifications of the electronic structure in the Weyl semimetal Td${\rm T}_d$‐Mo0.91W0.09Te2${\mathrm{Mo}}_{0.91}{\mathrm{W}}_{0.09}{\mathrm{Te}}_{2}$ using hard X‐ray angle‐resolved photoemission spectroscopy.
Amon Lanz, Olena Tkach, Yaryna Lytvynenko, Florian Diekmann, Harshit Agarwal, Sofia Michaela Souliou, Mehdi Frachet, Michael Merz, Sergii V. Chernov, Andrei Gloskovskii, Volkmar Koller, Dmytro Kutnyakhov, Moritz Hoesch, Christoph Schlueter, Philipp Rüssmann, Yuriy Mokrousov, Matthieu Le Tacon, Kai Rossnagel, Jure Demsar, Gerd Schönhense, Hans‐Joachim Elmers, Olena Fedchenko   +21 more
wiley   +1 more source

Organodichalcogenide Structure and Stability: Hierarchical Ab Initio Benchmark and DFT Performance Study. [PDF]

J Comput Chem
Beutick SE, Lambertini F, Hamlin TA, Bickelhaupt FM, Orian L.   +4 more
europepmc   +1 more source

Conformational Snapshots of CydDC in a Native Lipid Bilayer Coupling Heme Transport to Antibiotic Resistance

Advanced Science, EarlyView.
Phylogenetic and biochemical analyses of the heme transporter CydDC reveal its functional conservation throughout bacterial evolution and demonstrate its unique asymmetric allosteric mechanism. Furthermore, impairment of CydDC function directly affects bacterial antibiotic resistance and likely compromises antibiotic efficacy through drug efflux.
Lili Yang, Changbin Zhang, Mengyuan Lyu, Yongbo Luo, Jierou Zhang, Yujiao Chen, Lintao Luo, Wen Qiao, Xiangyangpeng Li, Yu Zhou, Zhongling Wei, Yuling Xiao, Qian Niu, Juan Zhou, Guanglin He, Binwu Ying, Zhaoming Su, Hao Chen, Xiaodi Tang, Haohao Dong   +19 more
wiley   +1 more source

Hydroxide Mobility in Aqueous Systems: Combining Ab Initio Accuracy with Millisecond Timescales. [PDF]

Small
Hänseroth J, Sebastiani D, Jimenez Siegert JA, Scholl J, Skadell K, Dreßler C.   +5 more
europepmc   +1 more source