Electrode selection framework for oxygen evolution reaction catalysts involving density functional theory and finite element method. [PDF]
RSC AdvGanguly P +5 more
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DFT investigation of efficient hydrogen storage utilizing Li and Na decorated co-doped graphene (B/N). [PDF]
Sci RepMostafa NN +3 more
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Can We Unambiguously Define the Dipole Moment of Molecules in the Condensed Phase? [PDF]
MoleculesBakó I, Pothoczki S.
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Hydrogen Bonds under Electric Fields with Quantum Accuracy. [PDF]
J Phys Chem AAmadeo A +7 more
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Effect of porphyrin structure on aroma sensing response based on DFT: A case study of black tea fermentation. [PDF]
Food Chem XZuo Y +7 more
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The lntramolecular Hydrogen Bonds and the Dipole Moments of ω-Chloroalkanols
NIPPON KAGAKU KAISHI, 1973 Yoshio Toshiyasu, Ryoichi Fujishiro
openaire +3 more sources
DFT Investigations and Molecular Docking as Potent Inhibitors of SARS-CoV-2 Main Protease of Novel Pyrimidine Dione Derivatives. [PDF]
Biochem Res IntShehab WS +5 more
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Writing with Molecules: Tip-Induced Local Chemisorption of N-Heterocyclic Olefins on Cu(111). [PDF]
J Am Chem SocLandwehr F +7 more
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Structural and Dynamical Insights into Acetonitrile-Water Mixtures: A Molecular Dynamics Study of Self-Diffusion, Reorientational Correlation Times, and Temperature-Dependent Behavior. [PDF]
ACS OmegaBouazizi S, Ayachi S, Nasr S.
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