Results 131 to 140 of about 3,416 (193)

Optimizing cross-domain transfer for universal machine learning interatomic potentials. [PDF]

Nat Commun
Kim J, You J, Park Y, Lim Y, Kang Y, Kim J, Jeon H, Ju S, Hong D, Lee SY, Choi S, Kim Y, Lee JW, Han S.   +13 more
europepmc   +1 more source

Structural, Electronic, and Optical Properties of Monoclinic Pharmaceutical Crystals: A DFT Study of Salicylic Acid, Acetylsalicylic Acid, Acetaminophen, and Ibuprofen. [PDF]

ACS Omega
Ferreira LL, Alves MS, P Oliveira ME, Freire VN, Silva BP, Silva JB, Caetano EWS.   +6 more
europepmc   +1 more source

Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy Density. [PDF]

Acc Chem Res
Kaupp M, Wodyński A, Arbuznikov AV, Fürst S, Schattenberg CJ.   +4 more
europepmc   +1 more source

Assessing Exchange-Correlation Functionals for Accurate Densities of Solids. [PDF]

J Chem Theory Comput
Aouina A, Borlido P, Marques MAL, Botti S.   +3 more
europepmc   +1 more source

Classical Reaction Barriers in DFT: An Adiabatic-Connection Perspective. [PDF]

J Chem Theory Comput
Wibowo-Teale AM, Huynh BC, Helgaker T, Tozer DJ.   +3 more
europepmc   +1 more source

Formation mechanism of the (2 × 1) reconstruction of calcite (104). [PDF]

Sci Rep
Zhou H, Chen Y, Ding M, Zhong X.
europepmc   +1 more source

Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory. [PDF]

Faraday Discuss
Ye HZ, Berkelbach TC.
europepmc   +1 more source

Theory-Guided Discovery of Ion-Exchanged Poly(heptazine imide) Photocatalysts Using First-Principles Many-Body Perturbation Theory. [PDF]

J Am Chem Soc
Hajiahmadi Z, Lo Presti A, Naghavi SS, Antonietti M, Pelicano CM, Kühne TD.   +5 more
europepmc   +1 more source

Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems. [PDF]

J Chem Theory Comput
Chen X, Martinez B JA, Shao X, Riera Riambau M, Andreussi O, Paesani F, Pavanello M.   +6 more
europepmc   +1 more source