Results 101 to 110 of about 7,558,016 (299)
Donor‐Engineered Chiral Indium–Salen Complexes for Tunable Circularly Polarized Luminescence
Advanced Functional Materials, EarlyView.Chiral indium–salen complexes bearing electronically and structurally diverse donor substituents are presented as modular main‐group luminophores exhibiting tunable blue‐to‐green circularly polarized luminescence. Donor engineering systematically controls frontier‐orbital distribution, intraligand charge transfer, and excited‐state relaxation ...
Haein Kim +14 more
wiley +1 more source
, 2020 © 2015 Springer Science+Business Media New York. Quantum chemical calculations revealed that the complexation between proline-containing collagen fragments and calcium ions involves a preferential interaction between Ca2+ ions and the oxygen and nitrogen
Aminova R. +3 more
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Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery
Advanced Functional Materials, EarlyView.Physics‐Grounded Materials AI (PhysMat AI) integrates physical priors, descriptors, constraints, verification, and data infrastructure into a unified full‐stack framework, enabling reliable, interpretable, and autonomous AI‐driven materials discovery.
Yuhang Wang +3 more
wiley +1 more source
QUANTUM-CHEMICAL MODELING OF BISMUTH’S HYDROGENATED CLUSTERS [PDF]
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2013 The paper presents the results of calculations of structure and energy parameters of BinHm nanoclusters by quantum-chemical methods.
E.N. Gribanov +2 more
doaj
Analysis of Enzymatic Reactions by Quantum Chemical Calculations
YAKUGAKU ZASSHI, 2012 Density functional theory (DFT) is now extensively used as a research tool for the investigation of structure and reactivity of biological systems; however, its high computational demands still restrict the applicability of DFT to systems of a few tens up to one hundred atoms.
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Electrically Induced Phase Transition and Synaptic Functionality in MoTe2/Graphene Memristors
Advanced Functional Materials, EarlyView.An electrically induced reversible 2H ↔ 1T′ phase transition is demonstrated in a vertical Au/Ti/MoTe2/graphene memristor with a laterally contacted graphene electrode. Resistive switching proceeds through a compositionally invariant amorphous/2H ↔ amorphous/1T′ transformation, in which a self‐formed amorphous MoTe2 interfacial region is proposed to ...
Chien‐Hua Wang +7 more
wiley +1 more source
Study on spectroscopic and quantum chemical calculations of levosimendan
, 2014 This work was supported by Turkish Scientific and Technological Research Council (TUBITAK) (Project No: 111T683).
Gokce, H., Bahceli, S.
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Accurate quantum chemical calculations [PDF]
, 1989 An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the
Langhoff, Stephen R. +2 more
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Electrochemical and Quantum Chemical Studies on Mitomycin and Adriamycin
, 2003 Onal, ahmet muhtar/0000-0003-0644-7180; Ozalp Yaman, Seniz/0000-0002-4166-0529In-situ spectroelectrochemical redox behaviour of two prominent chemotherapeutic agents, mitomycin and adriamycin were studied at constant potential.
Özalp-Yaman, S +3 more
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Accurate quantum calculations of the reaction rates for H/D+CH4 [PDF]
, 2007 van Harrevelt R, Nyman G, Manthe U. Accurate quantum calculations of the reaction rates for H/D+CH4. JOURNAL OF CHEMICAL PHYSICS.
Manthe, U. +9 more
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