Results 191 to 200 of about 422,052 (292)

Studies on Rydberg Orbitals. V. Supplementary Tables of the Basic Formulae for the One-Electron Perturbation Calculation of Molecular Rydberg States

, 1971
Haruo Hosoya
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Frontier molecular orbitals, MEP, NBO, and vibrational spectra of Mesalamine: A first principle study from DFT and molecular docking approaches

Manoj Kumar Chaudhary, Sudip Pandey, Poonam Tandon   +2 more
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Review of: "(Nanocommunications) Using Acoustic Signals to Detect Molecular Activity ((interaction) or (Active Orbital)) of interest" [PDF]

Afshin Rashid
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Intrinsic Nanopore‐Assisted SnP2S6 Memristors With Ti Ion Dynamics for Compact Logic‐In‐Memory Hardware

Advanced Functional Materials, EarlyView.
Tin hexathiophosphate memristors leverage intrinsic nanopores together with a guided filament formation strategy to regulate titanium ion motion and switching behavior. The devices support reliable nonvolatile memory and reconfigurable logic‐in‐memory, demonstrating 14 Boolean logic functions in a single cell.
Thaw Tint Te Tun, Sanchali Mitra, Hongxi Su, Jiali Huo, Haofei Zheng, Michel Bosman, Yee Sin Ang, Kah‐Wee Ang   +7 more
wiley   +1 more source

Correlated Molecular Orbital Theory Predictions of Hydrogen-Containing Halomethane Thermochemistry: Heats of Formation, C-H Bond Dissociation Energies, and p<i>K</i>_a Values. [PDF]

J Phys Chem A
Andress TD, Seely C, Miele M, Castoldi L, Pace V, Dixon DA.   +5 more
europepmc   +1 more source

Molecular Interactions between Methylene Blue and Sodium Alginate Studied by Molecular Orbital Calculations. [PDF]

Molecules, 2021
Temeepresertkij P, Iwaoka M, Iwamori S.
europepmc   +1 more source

A Molecular Orbital Consideration on the Polarographic Reduction of Stilbene Derivatives

, 1958
Takayuki Fueno, Keiji Morokuma, Junji Furukawa   +2 more
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Thermally Activated Delayed Fluorescence in Phase‐Separated Nanostructures

Advanced Functional Materials, EarlyView.
A supramolecular, phase‐separation driven strategy yields charge transfer (CT) complexes from alternating electron‐deficient pyromellitic diimide and electron‐rich 4,5‐dibromoveratrole. The resulting CT complexes self‐assemble into lamellar nanosheets with nanometer‐sized domains that exhibit thermally activated delayed fluorescence (TADF) at room ...
Bart W.L. van den Bersselaar, Giovanni M. Beneventi, Philip M. Greißel, Lukas A. Mai, Stefan J. D. Maessen, Bas F.M. de Waal, E.W. Meijer, Dirk M. Guldi, Ghislaine Vantomme   +8 more
wiley   +1 more source

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

Solvent-dependent spectroscopic, molecular reactivity, FT-IR, FT-Raman, UV–Vis, NMR, frontier orbital analyses and electronic properties of (2-ethoxyphenyl) N-[(4,6-dimethoxypyrimidin-2-yl) carbamoyl] sulfamate: A TD-DFT and molecular docking perspective

L. Sasikala, M. Prabhaharan
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