Results 121 to 130 of about 900 (183)

Anharmonic Stabilization and Thermoelectric Transport in Ba<i>BX</i> ₃ (<i>B</i> = Zr, Hf; <i>X</i> = S, Se) Perovskites. [PDF]

ACS Omega
Shafique A, Hussain A, Abbout A, Elatresh SF.   +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

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

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

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

First-principles investigation of the structural, optoelectronic, and thermoelectric properties of Sr₂MgXO₆ (X = S, Se) double perovskite materials. [PDF]

Sci Rep
Ali A, Ullah A, Karouchi M, Khan H, Azam S, Ahmad H.   +5 more
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

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

First-Principles Discovery of Novel LiInP₂S₆ Polymorphs with Promising Optoelectronic Responses. [PDF]

J Phys Chem C Nanomater Interfaces
Mohammadi P, Bordoloi A, Singh S.
europepmc   +1 more source

Unveiling Termination Preferences and Screening of Structural Space in Multi-Metal MXenes. [PDF]

ACS Omega
Mocelim M, Fonseca HAB, R Moraes PI, Da Silva JLF.   +3 more
europepmc   +1 more source