Results 101 to 110 of about 900 (183)

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

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

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

Can Semilocal Approximations to the Embedding Potential Tackle Charge-Transfer-to-Solvent Excitations? An Aqueous Thiocyanate Example. [PDF]

J Chem Theory Comput
Roy PO, Fu M, Sarangi R, Krylov AI, Wesolowski TA.   +4 more
europepmc   +1 more source

Random Phase Approximation Correlation Energy Using Real-Space Density Functional Perturbation Theory. [PDF]

J Chem Theory Comput
Zhang B, Shah S, Pask JE, Chow E, Suryanarayana P.   +4 more
europepmc   +1 more source

Systematically Improvable and Locality Accelerated Enzymatic Reactivity Modeling: Toward Chemical Accuracy at Affordable Cost. [PDF]

J Chem Theory Comput
Berta D, Csóka J, Samu G, Nagy PR.
europepmc   +1 more source

Revisiting Artifacts of Kohn-Sham Density Functionals for Biosimulation. [PDF]

J Chem Theory Comput
Slattery SA, Yon JC, Valeev EF.
europepmc   +1 more source

Linear and Nonlinear Optical Properties of Molecules from Real-Time Propagation Based on the Bethe-Salpeter Equation. [PDF]

J Chem Theory Comput
Marek Š, Wilhelm J.
europepmc   +1 more source