Entangled Interlocked Diamond-like (Diamondiynes) Lattices. [PDF]
ACS OmegaBastos CMO +5 more
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Structural, Electronic, and Optical Properties of Monoclinic Pharmaceutical Crystals: A DFT Study of Salicylic Acid, Acetylsalicylic Acid, Acetaminophen, and Ibuprofen. [PDF]
ACS OmegaFerreira LL +6 more
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Unveiling Termination Preferences and Screening of Structural Space in Multi-Metal MXenes. [PDF]
ACS OmegaMocelim M +3 more
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Assessing Exchange-Correlation Functionals for Accurate Densities of Solids. [PDF]
J Chem Theory ComputAouina A +3 more
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Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy Density. [PDF]
Acc Chem ResKaupp M +4 more
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Formation mechanism of the (2 × 1) reconstruction of calcite (104). [PDF]
Sci RepZhou H, Chen Y, Ding M, Zhong X.
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Classical Reaction Barriers in DFT: An Adiabatic-Connection Perspective. [PDF]
J Chem Theory ComputWibowo-Teale AM +3 more
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Theory-Guided Discovery of Ion-Exchanged Poly(heptazine imide) Photocatalysts Using First-Principles Many-Body Perturbation Theory. [PDF]
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Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory. [PDF]
Faraday DiscussYe HZ, Berkelbach TC.
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Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems. [PDF]
J Chem Theory ComputChen X +6 more
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