Results 121 to 130 of about 649,766 (178)

Assessing van der Waals Corrections in the Description of Water Adsorption and Diffusion on Graphene and Hexagonal Boron Nitride. [PDF]

ACS Omega
Grison TG, Duarte de Vargas D, Caldeira Rêgo CR, Cavalheiro Dias A, Köhler MH, Guedes-Sobrinho D, Piotrowski MJ.   +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

Error Decomposition in Dissociation Processes within Density-Corrected DFT: An Ensemble Perspective. [PDF]

J Phys Chem A
Zamir A, Levy N, Stein T.
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

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

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

From Transparency to Transport: Optoelectronic and Interfacial Signatures of n-Type ITO, FTO, ZnO and TiO₂ Semiconductors. [PDF]

Molecules
Holtz J, Gomes BM, Duarte VCM, Figueira J, Pinto JV, Andrade L, Braga MH.   +6 more
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

Coverage Effects on Hydrogen Evolution across Metals, Oxides, MXenes, and Dichalcogenides. [PDF]

ACS Omega
Mocelim M, Freire RLH, Moraes PIR, Branco Neto MMC, Da Silva JLF.   +4 more
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

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