Results 131 to 140 of about 3,400 (193)

Accurate and Efficient Phonon Calculations in Molecular Crystals via Minimal Molecular Displacements. [PDF]

J Chem Theory Comput
Soprani L, Giunchi A, Bardini M, Meier QN, D'Avino G.   +4 more
europepmc   +1 more source

Stability Prediction of 2H-MoO₂ Monolayer as a Platform for Photonic Devices: from Thermodynamics to the Excitonic Effects through First-Principles Calculations. [PDF]

ACS Omega
Costa GS, Alves do Nascimento Júnior C, Santos AS, Piotrowski MJ, Caldeira Rêgo CR, Guedes-Sobrinho D, Bastos CMO, Ribeiro Júnior LA, Dias AC.   +8 more
europepmc   +1 more source

Structural, electronic and thermodynamic properties of triatomic borate-terminated MXene surfaces. [PDF]

Sci Rep
Portugal GR, Rosen J.
europepmc   +1 more source

Computational Investigation of the Size Evolution of (La₂ <i>B</i> ₂O₇) _<i>n</i> Nanoclusters (<i>B</i> = Ce, Ti, Zr). [PDF]

ACS Omega
Peraça CST, Mocelim M, N Santos M, Da Silva JLF.   +3 more
europepmc   +1 more source

Mechanism of Singlet Oxygen Generation Catalyzed by CoN₄‑Graphene: Insights from Embedded Multi-Configurational Theory. [PDF]

JACS Au
Liu W, Liu X, Tan T.
europepmc   +1 more source

First-Principles Assessment of ZnTe and CdSe as Prospective Tunnel Barriers at the InAs/Al Interface. [PDF]

ACS Appl Mater Interfaces
Jardine MJA, Dardzinski D, Cai Z, Strocov VN, Hocevar M, Palmstrøm CJ, Frolov SM, Marom N.   +7 more
europepmc   +1 more source

Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+U for Mixed d-f Electron Compounds. [PDF]

J Chem Theory Comput
Warda K, Macke E, Timrov I, Colombi Ciacchi L, Kowalski PM.   +4 more
europepmc   +1 more source

Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters. [PDF]

NPJ Comput Mater
Schmitz NF, Ploumhans B, Herbst MF.
europepmc   +1 more source

Structural distortions control scaling of exciton binding energies in two-dimensional Ag/Bi double perovskites.

Nanoscale
Lechifflart P, Biega RI, Leppert L.
europepmc   +1 more source

Nonorthogonal Configuration Interaction of Constraint-Based Orbital-Optimized Excited States: A Versatile Method for Theoretical Photochemistry. [PDF]

J Chem Theory Comput
Lemke Y, Kussmann J, Ochsenfeld C.
europepmc   +1 more source