Ab Initio Quantum Simulation in Solid State Chemistry

Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

“…the electrostatic potential above/below the slab decays exponentially with the distance from the slab. 276,291 In all cases, the adequacy of the adopted slab must be checked by considering convergence of geometry, energy, and electronic…”

“…This is to avoid the creation of Q 1 sites (by attaching three OH groups to the singly-bonded Si atom) as Q 1 are not found at the silica surface (see code. 291,516 The final structure is shown in Figure 34. Figure 34 and the corresponding data on the SiOH populations are reported in Table 5 together with the data for the Tielens model.…”

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

“…All calculations have been performed using the CRYSTAL09 software package, 67,68 based on the expansion of the crystalline orbitals as a linear combination of a local basis set (BS) consisting of atom-centered Gaussian orbitals. The titanium and oxygen atoms are described by a triple valence all-electron BS: an 86-411G** contraction (one s, four sp and two d shells) and an 8-411G* contraction (one s, three sp, and one d shells), respectively; 69 the most diffuse sp (d) exponents are α Ti = 0.3297 (0.26) and α O = 0.1843 (0.6) bohr −2 .…”

Влияние давления на структуру и электронные свойства LiClO-=SUB=-4-=/SUB=-, NaClO-=SUB=-4-=/SUB=-, KClO-=SUB=-4-=/SUB=-, NH-=SUB=-4-=/SUB=-ClO-=SUB=-4-=/SUB=-

“…Структура и электронные свойства перхлоратов MClO 4 в настоящей работе исследованы теоретиче-скими методами, основанными на теории функциона-ла плотности, реализованными в программном пакете CRYSTAL09 [38]. В вычислениях использовались ба-зисные наборы линейных комбинаций атомных орбита-лей [39][40][41][42][43][44] и градиентный функционал PBE-GGA [37].…”