Results 201 to 210 of about 1,610,034 (354)

Spontaneous and Piezo Polarization Versus Polar Surfaces: Fundamentals and Ab Initio Calculations. [PDF]

Materials (Basel)
Strak P, Kempisty P, Sakowski K, Piechota J, Grzegory I, Monroy E, Kaminska A, Krukowski S.   +7 more
europepmc   +1 more source

Valence-band electronic structure of TiZrNbCuCo high-entropy alloy: Ab initio calculations and X-ray photoemission

Josip Jakovac, Barbara Mustapić, Petar Pervan, T. Valla, Vesna Trontl Mikšić, E. Babić   +5 more
openalex   +1 more source

The Natural Product Corramycin Acts as a DNA Gyrase Poison and Overcomes Fluoroquinolone Resistance in Mycobacterium tuberculosis

Advanced Science, EarlyView.
Corramycin, a myxobacterial natural product antibiotic, exhibits potent bactericidal activity against multidrug‐resistant Mycobacterium tuberculosis. The compound hijacks bacterial transporters such as BacA and OppABCD to enter the cell and inhibits DNA synthesis through a previously unrecognized mode of DNA gyrase poisoning, locking the enzyme in an ...
Franziska Fries, Jennifer Herrmann, Michael Dal Molin, Yaëlle Wormser, Timo Risch, Yunsheng Gao, Gareth Prosser, Francesca Gubellini, Ariel Mechaly, Joshua B. Wallach, Anthony Castro, Arka Banerjee, Sari Rasheed, Alexander Horn, Mathias Müsken, Michael Kurz, Lindsay Sonnenkalb, Viola Dreyer, Stefan Niemann, Sönke Andres, Dirk Schnappinger, Uli Kazmaier, Norbert Reiling, Rolf Müller, Jan Rybniker, Stéphanie Petrella   +25 more
wiley   +1 more source

HNO Dimerization as a Chemical Reference Standard for N₂O Isotopomer Ratio: Ab Initio Calculations, Formation Kinetics, and Frequency Comb Spectroscopy. [PDF]

J Am Chem Soc
Sadiek I, Hjältén A, Friedrichs G, Foltynowicz A.   +3 more
europepmc   +1 more source

Photoelectric Imaging of the Optically Inactive Charge State of Silicon‐Vacancy Defects in Diamond

Advanced Science, EarlyView.
Although the doubly negative charge state of the SiV center in diamond is predicted to ionize only in the ultraviolet and is therefore considered optically inaccessible, we demonstrate visible‐range photoelectric imaging enabled by a previously unrecognized regime of laser‐assisted tunneling. ABSTRACT The investigation of optically active point defects
Ilia Chuprina, Gergő Thiering, Emilie Bourgeois, Anna Ermakova, Dmitry Budker, Adam Gali, Milos Nesladek, Petr Siyushev, Fedor Jelezko   +8 more
wiley   +1 more source

Combinatorial ab initio calculations and core spectroscopy unravel the electronic structure of nickel cobalt manganese oxide. [PDF]

Sci Rep
Reents T, Kataev E, Duarte-Ruiz D, Wilks RG, Garcia-Diez R, Bär M, Cocchi C.   +6 more
europepmc   +1 more source

Performance analysis of Ni₂MnSb for active magnetic refrigeration device via Monte Carlo and Ab initio calculations

Abdeldjalil Ghediri, Younes Chiba, Abdelhalim Tlemçani, Abdelali Boukaoud, Djamel Sebbar   +4 more
openalex   +1 more source

Phase‐Dependent Oxygen Defect Energetics in Epitaxial NbN/AlN/NbN Films

Advanced Science, EarlyView.
Phase dependent oxygen defect energetics in epitaxial δ‐NbN/AlN/δ‐NbN and β‐Nb2N/AlN/β‐Nb2N trilayers. Atomic‐scale analysis and first‐principles calculations reveal distinct oxygen incorporation pathways across NbN polymorphs. Layer resolved defect formation energies show that O is energetically more favorable within δ‐NbN electrodes, whereas in β ...
Prachi Garg, Kedarsh Kaushik, Danqing Wang, Naomi Pieczulewski, Anand Ithepalli, John Wright, Debdeep Jena, David A. Muller, Hong X. Tang, Cyrus Dreyer, Baishakhi Mazumder   +10 more
wiley   +1 more source

Impact of correlations on nuclear binding energies: Ab initio calculations of singly and doubly open-shell nuclei. [PDF]

Eur Phys J A Hadron Nucl
Scalesi A, Duguet T, Demol P, Frosini M, Somà V, Tichai A.   +5 more
europepmc   +1 more source

Ab initio calculation of the excited states of some diatomic molecular ions [PDF]

Gapsue Kim
openalex   +1 more source