Results 101 to 110 of about 3,400 (193)

Data-Driven Learning of Optimal Position-Dependent Exact-Exchange Energy Density Mixing for Improved Density Functionals. [PDF]

J Phys Chem A
Kaupp M, Kovács N, Wodyński A.
europepmc   +1 more source

Finite Difference Interpolation for Reduction of Grid-Related Errors in Real-Space Pseudopotential Density Functional Theory. [PDF]

J Chem Theory Comput, 2023
Roller D, Rappe AM, Kronik L, Hellman O.
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

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

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

Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes. [PDF]

J Chem Theory Comput, 2023
Fitzhugh HC, Furness JW, Pederson MR, Peralta JE, Sun J.   +4 more
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

Delocalization error poisons the density-functional many-body expansion. [PDF]

Chem Sci
Broderick DR, Herbert JM.
europepmc   +1 more source

Symmetry Breaking in a Triferrous Extended Metal Atom Chain. [PDF]

Inorg Chem
Bates JE, McKeon JN, Guillet GL.
europepmc   +1 more source