Results 111 to 120 of about 900 (183)

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

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

Exploring vibrational properties, Rashba spin splitting, and phonon-limited carrier mobility in Janus WBPX₂ (X = S, Se, Te) monolayers. [PDF]

RSC Adv
Vu TV, Hoa LT, Phuc HV, Kartamyshev AI, Hieu NN, Vi VTT.   +5 more
europepmc   +1 more source

First principles simulations of transition metals for diodes: challenges and approaches to overcome inaccuracies in calculations. [PDF]

Nanoscale Adv
Petroselli M, Mohebbi E, Pavoni E, Stipa P, Mencarelli D, Laudadio E, Pierantoni L.   +6 more
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

Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion Pairing. [PDF]

J Chem Theory Comput
Bian X, Carter EA.
europepmc   +1 more source

Multiscale Modeling of Quantum Dot Solar Cells: Integration of Density Functional Theory, SCAPS, Lambert W Analysis, and Machine Learning. [PDF]

ACS Omega
Yahyaoui N.
europepmc   +1 more source

Benchmark of Density Functional Theory in the Prediction of ¹³C Chemical Shielding Anisotropies for Anisotropic Nuclear Magnetic Resonance-Based Structural Elucidation. [PDF]

J Chem Theory Comput
Ketzel AF, Li X, Kaupp M, Sun H, Schattenberg CJ.   +4 more
europepmc   +1 more source

Exploring the Adsorption Properties of Small Molecules on CeZr-Based Nanoclusters. [PDF]

ACS Omega
Bezerra RC, Calderan FV, Felício-Sousa P, Peraça CST, Quiles MG, Da Silva JLF.   +5 more
europepmc   +1 more source

Data-Driven Improvement of Local Hybrid Functionals: Neural-Network-Based Local Mixing Functions and Power-Series Correlation Functionals. [PDF]

J Chem Theory Comput
Wodyński A, Glodny K, Kaupp M.
europepmc   +1 more source

Plasmonic Hot-Carrier Generation and Catalysis in Ti₃C₂O₂ from Real-Time TDDFT Simulations. [PDF]

Nano Lett
Zhang N, Sun S, Wang B.
europepmc   +1 more source