van der Waals forces in density functional theory: a review of the vdW-DF method
A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …
Review of applications of density functional theory (DFT) quantum mechanical calculations to study the high-pressure polymorphs of organic crystalline materials
E Napiórkowska, K Milcarz, Ł Szeleszczuk - International Journal of …, 2023 - mdpi.com
Since its inception, chemistry has been predominated by the use of temperature to generate
or change materials, but applications of pressure of more than a few tens of atmospheres for …
or change materials, but applications of pressure of more than a few tens of atmospheres for …
Advanced capabilities for materials modelling with Quantum ESPRESSO
Q uantum ESPRESSO is an integrated suite of open-source computer codes for quantum
simulations of materials using state-of-the-art electronic-structure techniques, based on …
simulations of materials using state-of-the-art electronic-structure techniques, based on …
Nonlocal van der Waals density functional made simple and efficient
R Sabatini, T Gorni, S De Gironcoli - Physical Review B—Condensed Matter …, 2013 - APS
We present a simple revision of the VV10 nonlocal density functional by Vydrov and Van
Voorhis [J. Chem. Phys. 133, 244103 (2010) JCPSA6 0021-9606 10.1063/1.3521275] for …
Voorhis [J. Chem. Phys. 133, 244103 (2010) JCPSA6 0021-9606 10.1063/1.3521275] for …
Termination Dependence of Tetragonal CH3NH3PbI3 Surfaces for Perovskite Solar Cells
J Haruyama, K Sodeyama, L Han… - The journal of physical …, 2014 - ACS Publications
We investigated the termination dependence of structural stability and electronic states of
the representative (110),(001),(100), and (101) surfaces of tetragonal CH3NH3PbI3 …
the representative (110),(001),(100), and (101) surfaces of tetragonal CH3NH3PbI3 …
Nonlocal van der Waals functionals for solids: Choosing an appropriate one
The nonlocal van der Waals (NL-vdW) functionals [M. Dion, Phys. Rev. Lett. 92, 246401
(2004) PRLTAO 0031-9007 10.1103/PhysRevLett. 92.246401] are being applied more and …
(2004) PRLTAO 0031-9007 10.1103/PhysRevLett. 92.246401] are being applied more and …
Ethene oligomerization in Ni-containing zeolites: theoretical discrimination of reaction mechanisms
RY Brogaard, U Olsbye - Acs Catalysis, 2016 - ACS Publications
Ni-containing porous aluminosilicates are promising heterogeneous catalysts for
oligomerization of ethene, but little is known about the catalytic cycle. In addition, it remains …
oligomerization of ethene, but little is known about the catalytic cycle. In addition, it remains …
van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
The theoretical description of sparse matter attracts much interest, in particular for those
ground-state properties that can be described by density functional theory. One proposed …
ground-state properties that can be described by density functional theory. One proposed …
Selective synthesis of a salt and a cocrystal of the ethionamide–salicylic acid system
D Bernasconi, S Bordignon, F Rossi… - Crystal Growth & …, 2019 - ACS Publications
Herein is presented a rare example of salt/cocrystal polymorphism involving the adduct
between ethionamide (ETH) and salicylic acid (SAL). Both the salt and cocrystal forms have …
between ethionamide (ETH) and salicylic acid (SAL). Both the salt and cocrystal forms have …
Thickness and electric-field-dependent polarizability and dielectric constant in phosphorene
Based on extensive first-principles calculations, we explore the thickness-dependent
effective dielectric constant and slab polarizability of few-layer black phosphorene. We find …
effective dielectric constant and slab polarizability of few-layer black phosphorene. We find …