Post Hartree–Fock and DFT Studies on Pyrrole···Nitrogen and Pyrrole···Carbon Monoxide Molecules [PDF]
, 2002 R. Kanakaraju, P. Kolandaivel
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Advanced Functional Materials, EarlyView.Perovskite‐structured SrMnO3 can cyclically and reversibly capture and release CO2 via redox‐enabled phase transitions at constant temperature. The efficacy of this novel redox‐activated CO2 sorbent is demonstrated via sorption‐enhanced steam methane reforming.
Leo Brody +9 more
wiley +1 more source
NMR AND DFT STUDY ON THE PROTOTROPIC TAUTOMERISM OF 3-METHYL-5-PYRAZOLONE
, 2000 Joel B. Alderete +3 more
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Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations [PDF]
, 2002 Carmen J. Calzado +3 more
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Fluoride‐Free Molten Salt Hydrate‐Assisted Synthesis of MXene in Air Down to 150 °C
Advanced Functional Materials, EarlyView.A novel low‐temperature shielded salt (LSS) approach enables the synthesis of MXenes in air at temperatures as low as 150 °C using MgCl2·6H2O/LiCl. This method demonstrates successful etching of challenging MXenes like Cr2CTx and Nb2CTx through the synergistic effects of Li+ ions and salt hydrate phase changes, while eliminating the need for inert ...
Sin‐Yi Pang +7 more
wiley +1 more source
The O-H Bond Dissociation Energies of Substituted Phenols and Proton Affinities of Substituted Phenoxide Ions: A DFT Study [PDF]
, 2002 Asit K. Chandra, Tadafumi Uchimaru
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Advanced Functional Materials, EarlyView.The replacement of the anodic OER in CO2RR with energy‐saving methanol oxidation reaction and the creation of a favorable microenvironment through interfacial Cl− ions enable concurrent formate production at industrial‐level current densities. Abstract The efficient electrocatalytic conversion of CO2 to formate is often impeded by the high energy ...
Yiqun Chen +7 more
wiley +1 more source
Ab Initio Accuracy Neural Network Potential for Drug-Like Molecules. [PDF]
Research (Wash D C)Yang M +7 more
europepmc +1 more source
Reaction between N-Alkylhydroxylamines and Chiral Enoate Esters: More Experimental Evidence for a Cycloaddition-like Process, a Rationale Based on DFT Theoretical Calculations, and Stereoselective Synthesis of New Enantiopure β-Amino Acids [PDF]
, 2002 Albertina G. Moglioni +6 more
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Flexible Optical Fiber Stress/Temperature Dual‐Mode Sensing Based on CaZnOS:Nd,Er
Advanced Functional Materials, EarlyView.Temperature and stress sensing based on flexible optical fibers may be the key to future artificial intelligence's perception of the world, here an optical fiber sensor capable of realizing such dual mode sensing is preliminary confirmed based on CaZnOS:Nd3+,Er3+.
Pan Zheng +12 more
wiley +1 more source