Silica surface features and their role in the adsorption of biomolecules: computational modeling and experiments
There are many reasons to report on silica interacting with biomolecules. The most obvious
one is that on the Earth's crust, oxygen and silicon are the most abundant atomic species …
one is that on the Earth's crust, oxygen and silicon are the most abundant atomic species …
Quantum Monte Carlo simulations of solids
This article describes the variational and fixed-node diffusion quantum Monte Carlo methods
and how they may be used to calculate the properties of many-electron systems. These …
and how they may be used to calculate the properties of many-electron systems. These …
BSSE‐correction scheme for consistent gaussian basis sets of double‐and triple‐zeta valence with polarization quality for solid‐state calculations
D Vilela Oliveira, J Laun, MF Peintinger… - Journal of …, 2019 - Wiley Online Library
Revised versions of our published pob‐TZVP [Peintinger, MF; Oliveira, DV and Bredow, T.,
J. Comput. Chem., 2013, 34 (6), 451–459.] and unpublished pob‐DZVP basis sets, denoted …
J. Comput. Chem., 2013, 34 (6), 451–459.] and unpublished pob‐DZVP basis sets, denoted …
Physisorption-Based Charge Transfer in Two-Dimensional SnS2 for Selective and Reversible NO2 Gas Sensing
Nitrogen dioxide (NO2) is a gas species that plays an important role in certain industrial,
farming, and healthcare sectors. However, there are still significant challenges for NO2 …
farming, and healthcare sectors. However, there are still significant challenges for NO2 …
Isolation and characterization of few-layer black phosphorus
Isolation and characterization of mechanically exfoliated black phosphorus flakes with a
thickness down to two single-layers is presented. A modification of the mechanical …
thickness down to two single-layers is presented. A modification of the mechanical …
manganese-based P2-type transition metal oxides as sodium-ion battery cathode materials
Sodium transition metal oxides (NaMO 2) with a P2 structure exhibit good Na+ ion
conductivity and are promising sodium-ion battery cathode materials. Manganese-based …
conductivity and are promising sodium-ion battery cathode materials. Manganese-based …
Consistent Gaussian basis sets of triple‐zeta valence with polarization quality for solid‐state calculations
MF Peintinger, DV Oliveira… - Journal of Computational …, 2013 - Wiley Online Library
Consistent basis sets of triple‐zeta valence with polarization quality for main group elements
and transition metals from row one to three have been derived for periodic quantum …
and transition metals from row one to three have been derived for periodic quantum …
Influence of quantum confinement on the electronic structure of the transition metal sulfide S
Bulk MoS 2, a prototypical layered transition-metal dichalcogenide, is an indirect band gap
semiconductor. Reducing its slab thickness to a monolayer, MoS 2 undergoes a transition to …
semiconductor. Reducing its slab thickness to a monolayer, MoS 2 undergoes a transition to …
Disclosing the complex structure of UiO-66 metal organic framework: a synergic combination of experiment and theory
Through a combined use of experimental and theoretical approaches such as XRPD,
EXAFS, IR, and UV− vis spectroscopies and ab initio periodic DFT calculations, we report a …
EXAFS, IR, and UV− vis spectroscopies and ab initio periodic DFT calculations, we report a …
Chemical Unit Cosubstitution and Tuning of Photoluminescence in the Ca2(Al1–xMgx)(Al1–xSi1+x)O7:Eu2+ Phosphor
The union of structural and spectroscopic modeling can accelerate the discovery and
improvement of phosphor materials if guided by an appropriate principle. Herein, we …
improvement of phosphor materials if guided by an appropriate principle. Herein, we …