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 …
Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca 10 (PO 4) 6 (OH) 2
Structural and vibrational features of hexagonal hydroxyapatite HA [Ca10 (PO4) 6 (OH) 2,
space group P63] are computed ab initio within a periodic approach using the CRYSTAL03 …
space group P63] are computed ab initio within a periodic approach using the CRYSTAL03 …
Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules
Hydroxyapatite is the mineral component of human bones and teeth enamel and is used as
synthetic biomaterial. It also grows outside bioglasses as a response of their incorporation in …
synthetic biomaterial. It also grows outside bioglasses as a response of their incorporation in …
Vibration Frequencies of Mg3Al2Si3O12 Pyrope. An ab Initio Study with the CRYSTAL Code
The vibrational spectrum of Mg3Al2Si3O12 pyrope is calculated at the Γ point by using the
periodic ab initio CRYSTAL program that adopts an all-electron Gaussian-type basis set and …
periodic ab initio CRYSTAL program that adopts an all-electron Gaussian-type basis set and …
Pore size and surface area control of MgO nanostructures using a surfactant-templated hydrothermal process: High adsorption capability to azo dyes
Dioctylsulfosuccinate sodium surfactant (AOT) was selected as a structure-directing agent to
prepare mesoporous MgO adsorbent by a hydrothermal method. The anionic AOT surfactant …
prepare mesoporous MgO adsorbent by a hydrothermal method. The anionic AOT surfactant …
Infrared characterization of hydroxyl groups on MgO: A periodic and cluster density functional theory study
C Chizallet, G Costentin, M Che… - Journal of the …, 2007 - ACS Publications
The infrared OH stretching frequencies of the various types of hydroxyl groups on MgO
surfaces have been calculated by periodic (VASP) and cluster (Gaussian) DFT simulations …
surfaces have been calculated by periodic (VASP) and cluster (Gaussian) DFT simulations …
Does dispersion dominate over H-bonds in drug–surface interactions? The case of silica-based materials as excipients and drug-delivery agents
Amorphous silica is widely employed in pharmaceutical formulations both as a tableting,
anticaking agent and as a drug delivery system, whereas MCM-41 mesoporous silica has …
anticaking agent and as a drug delivery system, whereas MCM-41 mesoporous silica has …
A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case
The formic acid molecule, its dimers, and its molecular crystal are adopted as test systems to
compare results obtained with plane wave (PW) basis sets and norm-conserving …
compare results obtained with plane wave (PW) basis sets and norm-conserving …
Hydrogen bond in layered materials: structural and vibrational properties of kaolinite by a periodic B3LYP approach
Extensive modeling of structural and vibrational properties of OH groups in kaolinite, a
representative member of the clay family, has been studied within a periodic approach using …
representative member of the clay family, has been studied within a periodic approach using …
Ab initio investigation of structure and cohesive energy of crystalline urea
The structure and cohesive energy of crystalline urea have been investigated at the ab initio
level of calculation. The performance of different Hamiltonians in dealing with a hydrogen …
level of calculation. The performance of different Hamiltonians in dealing with a hydrogen …