Results 111 to 120 of about 649,766 (178)

Toward Doubly Local Double Hybrid Functionals Using Neural-Network Local Mixing Functions. [PDF]

J Chem Theory Comput
Kovács N, Śmiga S, Kaupp M, Wodyński A.   +3 more
europepmc   +1 more source

Many-Body Benchmark of Electronic Charge and Spin Densities for Li_1-<i>x</i>NiO₂. [PDF]

J Chem Theory Comput
Ghaffar A, Zhang S, Wan LF, Saritas K, Reboredo FA, Krogel JT.   +5 more
europepmc   +1 more source

Carrier mobilities and electron-phonon interactions beyond DFT. [PDF]

NPJ Comput Mater
Poliukhin A, Colonna N, Libbi F, Poncé S, Marzari N.   +4 more
europepmc   +1 more source

Direct Simulations of H-He Mixtures at Planetary Interior Conditions: Demixing, Insulator-Metal Transition and Miscibility Boundaries. [PDF]

J Phys Chem Lett
Karasiev VV, Hu SX, Hinz JP, Goshadze RMN, Zhang S, Bergermann A, Redmer R.   +6 more
europepmc   +1 more source

Accurate density functional theory for noncovalent interactions in charged systems. [PDF]

Sci Adv
Zhao H, Lőrincz BD, Henkes T, Berta D, Nagy PR, Tkatchenko A, Vuckovic S.   +6 more
europepmc   +1 more source

Adiabatic Connection Correlation Functionals in Metallic Solids from Hartree-Fock Gaussian Basis Set Ground State. [PDF]

J Phys Chem Lett
Della Sala F, Sarcinella F, Constantin LA, Donà L, Fabiano E, Maschio L, Civalleri B.   +6 more
europepmc   +1 more source

Benchmarking Density Functional Theory for Accurate Calculation of Nitride Band Gaps. [PDF]

J Chem Theory Comput
Mohn CE, Fjellvåg H, Vajeeston P, Valldor M, Bergum K.   +4 more
europepmc   +1 more source

Freeze-and-Release Direct Optimization Method for Variational Calculations of Excited Electronic States. [PDF]

J Chem Theory Comput
Schmerwitz YLA, Selenius E, Levi G.
europepmc   +1 more source

Enhancing Surface Termination and Stability of Hybrid Halide Perovskites via Phosphonic Acid Passivation. [PDF]

ACS Omega
Ribeiro IC, Ornelas-Cruz I, Picoli FD, Oliveira LN, Lima MP, Nogueira AF, Da Silva JLF.   +6 more
europepmc   +1 more source

Combining DFT Calculations and Clustering Techniques to Screen Organic Monovalent Cations for Applications in Halide Perovskite Solar Cells. [PDF]

ACS Omega
Bueno GC, Ribeiro IC, Ornelas-Cruz I, Prati RC, Lima MP, Da Silva JLF.   +5 more
europepmc   +1 more source