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1.
Adsorption of HCN on cosmic silicates: a periodic quantum mechanical study.
Phys Chem Chem Phys
; 25(39): 26797-26812, 2023 Oct 11.
Article
in English
| MEDLINE | ID: mdl-37781958
2.
Exploration of the Conformational Scenario for α-, ß-, and γ-Cyclodextrins in Dry and Wet Conditions, from Monomers to Crystal Structures: A Quantum-Mechanical Study.
Int J Mol Sci
; 24(23)2023 Nov 27.
Article
in English
| MEDLINE | ID: mdl-38069149
3.
On the Interactions of Melatonin/ß-Cyclodextrin Inclusion Complex: A Novel Approach Combining Efficient Semiempirical Extended Tight-Binding (xTB) Results with Ab Initio Methods.
Molecules
; 26(19)2021 Sep 28.
Article
in English
| MEDLINE | ID: mdl-34641423
4.
Models for biomedical interfaces: a computational study of quinone-functionalized amorphous silica surface features.
Phys Chem Chem Phys
; 19(11): 7793-7806, 2017 Mar 15.
Article
in English
| MEDLINE | ID: mdl-28262865
5.
Phase diagrams of the LiBH4-NaBH4-KBH4 system.
Phys Chem Chem Phys
; 19(36): 25071-25079, 2017 Sep 20.
Article
in English
| MEDLINE | ID: mdl-28879366
6.
Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces.
Langmuir
; 31(23): 6321-31, 2015 Jun 16.
Article
in English
| MEDLINE | ID: mdl-26010674
7.
Silica-based materials as drug adsorbents: first principle investigation on the role of water microsolvation on Ibuprofen adsorption.
J Phys Chem A
; 118(31): 5801-7, 2014 Aug 07.
Article
in English
| MEDLINE | ID: mdl-24467179
8.
Theoretical prediction of nanosizing effects and role of additives in the decomposition of Mg(BH4)2.
RSC Adv
; 14(9): 6398-6409, 2024 Feb 14.
Article
in English
| MEDLINE | ID: mdl-38380234
9.
Experimental and theoretical studies of the LiBH4-LiI phase diagram.
RSC Adv
; 14(17): 12038-12048, 2024 Apr 10.
Article
in English
| MEDLINE | ID: mdl-38623301
10.
Unveiling the synergy: a combined experimental and theoretical study of ß-cyclodextrin with melatonin.
J Mater Chem B
; 12(16): 4004-4017, 2024 Apr 24.
Article
in English
| MEDLINE | ID: mdl-38568714
11.
DFT modeling of 45S5 and 77S soda-lime phospho-silicate glass surfaces: clues on different bioactivity mechanism.
Langmuir
; 29(19): 5749-59, 2013 May 14.
Article
in English
| MEDLINE | ID: mdl-23594027
12.
Computational Study on the Water Corrosion Process at Schreibersite (Fe2NiP) Surfaces: from Phosphide to Phosphates.
ACS Earth Space Chem
; 7(10): 2050-2061, 2023 Oct 19.
Article
in English
| MEDLINE | ID: mdl-37876665
13.
A Comparison between the Molecularly Imprinted and Non-Molecularly Imprinted Cyclodextrin-Based Nanosponges for the Transdermal Delivery of Melatonin.
Polymers (Basel)
; 15(6)2023 Mar 20.
Article
in English
| MEDLINE | ID: mdl-36987322
14.
Can Mesoporous Silica Speed Up Degradation of Benzodiazepines? Hints from Quantum Mechanical Investigations.
Materials (Basel)
; 15(4)2022 Feb 12.
Article
in English
| MEDLINE | ID: mdl-35207897
15.
Water Interaction with Fe2NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective.
J Phys Chem C Nanomater Interfaces
; 126(4): 2243-2252, 2022 Feb 03.
Article
in English
| MEDLINE | ID: mdl-35145576
16.
Molecular recognition between membrane epitopes and nearly free surface silanols explains silica membranolytic activity.
Colloids Surf B Biointerfaces
; 217: 112625, 2022 Sep.
Article
in English
| MEDLINE | ID: mdl-35738078
17.
Affinity of hydroxyapatite (001) and (010) surfaces to formic and alendronic acids: a quantum-mechanical and infrared study.
Phys Chem Chem Phys
; 13(3): 1099-111, 2011 Jan 21.
Article
in English
| MEDLINE | ID: mdl-21076734
18.
Balancing Cost and Accuracy in Quantum Mechanical Simulations on Collagen Protein Models.
J Chem Theory Comput
; 17(4): 2566-2574, 2021 Apr 13.
Article
in English
| MEDLINE | ID: mdl-33754704
19.
Solid-State Conformational Flexibility at Work: Energetic Landscape of a Single Crystal-to-Single Crystal Transformation in a Cyclic Hexapeptoid.
Cryst Growth Des
; 21(2): 897-907, 2021 Feb 03.
Article
in English
| MEDLINE | ID: mdl-33584152
20.
Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules.
Phys Chem Chem Phys
; 12(24): 6309-29, 2010 Jun 28.
Article
in English
| MEDLINE | ID: mdl-20485772