Results 111 to 120 of about 3,400 (193)

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

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

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

Defect-Engineered Graphene Nanoribbons for Enhanced DNA Sequencing: A Study of Structural Defects and Their Impact on Nucleobase Interaction and Quantum Transport. [PDF]

J Phys Chem B
Kumawat RL, Jha SK, Tayo BO, Sherrill CD.   +3 more
europepmc   +1 more source

Application of the Adiabatic Connection Random Phase Approximation to Electron-Nucleus Hyperfine Coupling Constants. [PDF]

J Phys Chem A
Bruder F, Weigend F, Franzke YJ.
europepmc   +1 more source

Distinct 2D <i>p</i>(2 × 2) Sn/Cu(111) Superstructure at Low Temperature: Experimental Characterization and DFT Calculations of Its Geometry and Electronic Structure. [PDF]

Nanomaterials (Basel)
Liang X, Luh DA, Cheng CM.
europepmc   +1 more source

Understanding the Core Limitations of Second-Order Correlation-Based Functionals Through: Functional, Orbital, and Eigenvalue-Driven Analysis. [PDF]

J Chem Theory Comput
Singh A, Fabiano E, Śmiga S.
europepmc   +1 more source

Polymorph-Induced Reducibility and Electron Trapping Energetics of Nb and W Dopants in TiO₂. [PDF]

J Phys Chem C Nanomater Interfaces
Chaudhari A, Logsdail AJ, Folli A.
europepmc   +1 more source

Frozen-Core Analytical Gradients within the Adiabatic Connection Random-Phase Approximation from an Extended Lagrangian. [PDF]

J Chem Theory Comput
Bates JE, Eshuis H.
europepmc   +1 more source

Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density Functionals. [PDF]

J Chem Theory Comput
Liang J, Head-Gordon M.
europepmc   +1 more source