Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density Functionals. [PDF]
J Chem Theory ComputLiang J, Head-Gordon M.
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Entangled Interlocked Diamond-like (Diamondiynes) Lattices. [PDF]
ACS OmegaBastos CMO +5 more
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Adiabatic Connection Methods Applied to Molecular Crystals. [PDF]
J Chem Theory ComputFabiano E +6 more
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Optimizing cross-domain transfer for universal machine learning interatomic potentials. [PDF]
Nat CommunKim J +13 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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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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Assessing Exchange-Correlation Functionals for Accurate Densities of Solids. [PDF]
J Chem Theory ComputAouina A +3 more
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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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Classical Reaction Barriers in DFT: An Adiabatic-Connection Perspective. [PDF]
J Chem Theory ComputWibowo-Teale AM +3 more
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Understanding the density maximum of water with machine-learned potentials. [PDF]
Sci AdvSong Y +7 more
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