Anastasia G. Yangaki, Ceramics in Plain Sight: The Bacini of the Churches Crete. “Reflections” Late Medieval and Early Modern Material Culture Island. Vol. 1. Regional Unit Chania. pp. 352, 311 figs. Athens: Institute Historical Research, National Hellenic Research Foundation, 2021. ISBN 978-960-7905-70-3, paperback €40.

Most quantum mechanical studies of triterpene synthesis have been done on small models. We calculated mPW1PW91/6-311+G(2d,p)//B3LYP/6-31G* energies for many C30H51O+ intermediates to establish the first comprehensive energy profiles for the cationic cyclization of oxidosqualene to lanosterol, lupeol, and hopen-3beta-ol. Differences among these 3 profiles were attributed to ring strain, steric e...

BACKGROUND In the study of biomolecular structures and interactions the polar hydrogen-π bonds (Hp-π) are an extensive molecular interaction type. In proteins 11 of 20 natural amino acids and in DNA (or RNA) all four nucleic acids are involved in this type interaction. RESULTS The Hp-π in proteins are studied using high level QM method CCSD/6-311 + G(d,p) + H-Bq (ghost hydrogen basis function...

The intermolecular forces between anti–cancer molecules such as Cisplatin, Carboplatin, Oxaliplatin, Nedaplatin, Lobaplatin, Heptaplatin, Dicycloplatin, Eleutherobin, Epothilone B, Discodermolide and Taxol (Figures 1 and 2) and tumor multiple organs or tissues are of great importance in many areas of science including medicine, chemotherapy, pharmacology, medicinal chemistry, pharmaceutical che...

Aggregation of nicotinamide (3-pyridine-carboxamide; NA) and picolinamide (2-pyridine-carboxamide; PA) has been investigated by matrix-isolation, supersonic jet and neat solid state infrared spectroscopy, complemented by DFT(B3LYP)/6-311++G(d,p) calculations. For both compounds, the most stable dimeric structure was shown to be the centrosymmetric dimer where two monomers in their most stable f...

Ab initio geometry optimization was carried out on 10 selected conformations of maltose and two 2-methoxytetrahydropyran conformations using the density functional denoted B3LYP combined with two basis sets. The 6-31G∗ and 6-311++G∗∗ basis sets make up the B3LYP/6-31G∗ and B3LYP/6-311++G∗∗ procedures. Internal coordinates were fully relaxed, and structures were gradient optimized at both levels...

Citation: Jochmans-Lemoine A, Revollo S, Villalpando G, Valverde I, Gonzales M, Laouafa S, Soliz J and Joseph V (2018) Divergent Mitochondrial Antioxidant Activities and Lung Alveolar Architecture in the Lungs of Rats and Mice at High Altitude. Front. Physiol. 9:311. doi: 10.3389/fphys.2018.00311 Divergent Mitochondrial Antioxidant Activities and Lung Alveolar Architecture in the Lungs of Rats ...

Many municipal governments adopted 311 decades ago and have advocated access equality in citizens’ use of 311. However, the role of citizens in the development and usage of 311 remains limited. Channel choices have been discussed in various types of governmental information and communication technologies (ICTs), especially when the innovative technology has just been adopted. Much has supported...

the results of mndo, am1 and pm3 semi-empirical calculations and hf/6-31g*, mp/6-31g*, mp2/6-311+g**, and b3lyp/6-311g** and qcisd/6-31g* ab initio methods for angle strain and conjugation effects in twist-boat, boat, and half-chair geometries of (z,z,z)-cycloocta-1,3,5-triene indicate that all methods, except pm3, predict wrong ordering of the conformations.

Accurate (1)H chemical shifts of the -OH groups of polyphenol compounds can be calculated, compared to experimental values, using a combination of DFT, polarizable continuum model (PCM) and discrete solute-solvent hydrogen bond interactions. The study focuses on three molecular solutes: phenol, 4-methylcatechol and the natural product genkwanin in DMSO, acetone, acetonitrile, and chloroform. Ex...