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Journal of Molecular Modeling, ISSN 1610-2940, 1/2015, Volume 21, Issue 1, pp. 1 - 7
...ORIGINAL PAPER Hydrogen bridges of polycyclic aromatic systems with O-H···O bonds — a gas-phase vs. solid-state Car-Parrinello study Jaros aw J. Panek & Aneta... 
Theoretical and Computational Chemistry | Chemistry | Car-Parrinello molecular dynamics | Characterization and Evaluation of Materials | Vibrational features | Molecular Medicine | Naphthol derivatives | Intramolecular O-H···O hydrogen bond | Computer Applications in Chemistry | Computer Appl. in Life Sciences | Original Paper
Journal Article
Journal of Molecular Modeling, ISSN 1610-2940, 3/2017, Volume 23, Issue 3, pp. 1 - 8
Journal Article
Autex Research Journal, ISSN 1470-9589, 12/2019, Volume 19, Issue 4, pp. 312 - 323
In this work, a method for introducing zeolites and mesoporous siliceous materials into the melt-blown process for the production of polypropylene nonwovens... 
polypropylene nonwoven | mesoporous silica | zeolites | melt-blown process | sorption capacity of organic vapors | POLYMERS | IMPROVE | NANOFIBERS | MATERIALS SCIENCE, TEXTILES | PERFORMANCE | FILTERS | EFFICIENCY
Journal Article
Construction & building materials, ISSN 0950-0618, 2018, Volume 183, pp. 270 - 274
•MCM -41 novel additive for WMA.•MCM-41 synthesized from coal fly ash.•3 wt% observed as the optimal concentration of MCM-41 saturated with water. This study... 
Dynamic viscosity | Mesoporous silica material | Asphalt foaming | Warm mix asphalt | ENGINEERING, CIVIL | AREA | CONSTRUCTION & BUILDING TECHNOLOGY | ASH | MATERIALS SCIENCE, MULTIDISCIPLINARY | SUBSTANCES | SBA-15 | ZEOLITE
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2018, Volume 122, Issue 32, pp. 6605 - 6614
First-principle molecular dynamics simulations (CPMD) and electron localization function (ELF) topological analysis were performed for two N-oxides,... 
Journal Article
Materials Science-Poland, ISSN 2083-1331, 06/2015, Volume 33, Issue 2, pp. 363 - 368
Transparent conducting oxide (TCO) films of indium-tin-oxide were evaporated on the surface of silicon wafers after phosphorous diffusion and on the reference... 
transparent counter electrode | crystalline silicon solar cell | transparent conducting oxide | Crystalline silicon solar cell | Transparent counter electrode | Transparent conducting oxide | TIN | MATERIALS SCIENCE, MULTIDISCIPLINARY | INDIUM
Journal Article
Journal of molecular modeling, ISSN 0948-5023, 2020, Volume 26, Issue 2, p. 37
"Proton sponges," derivatives of prototypic 1,8-bis(dimethylamino)naphthalene (DMAN), exhibit remarkable basicity, which made them interesting for various... 
MOLECULAR-DYNAMICS | BASES | "Proton sponge" | SPECTROSCOPIC PROPERTIES | BIOCHEMISTRY & MOLECULAR BIOLOGY | TMGN | BASICITY | 1,8-BIS(DIMETHYLAMINO)NAPHTHALENE | CHEMISTRY, MULTIDISCIPLINARY | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | DFT | BIOPHYSICS | SYSTEMS | CPMD | 2D pmf | Intramolecular hydrogen bond
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2011, Volume 134, Issue 3, pp. 034308 - 034308-10
We have studied substituent effects on the properties of the intramolecular hydrogen bond of some ortho -hydroxy Schiff bases using density functional theory... 
DENSITY | ENERGY | SERINE PROTEASES | CATALYTIC TRIAD | APPROXIMATION | BONDS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYSTEMS | BASIS-SETS | EFFICIENT | PROTON-TRANSFER EQUILIBRIUM | Quantum Theory | Hydrogen Bonding | Schiff Bases - chemistry | Molecular Dynamics Simulation
Journal Article
Advances in Clinical and Experimental Medicine, ISSN 1899-5276, 07/2017, Volume 26, Issue 4, pp. 609 - 613
Journal Article
PHARMACEUTICS, ISSN 1999-4923, 04/2020, Volume 12, Issue 4, p. 314
Recognizing the beta-glucan component of the Candida albicans cell wall is a necessary step involved in host immune system recognition. Compounds that result... 
Candida albicans | surfactin | beta-glucan | RECOGNITION | MECHANISM | ECHINOCANDIN | DRUG-RESISTANCE | MODEL | AZOLE | fluconazole | lipopeptide | GENE | ANTIFUNGALS | CHITIN | ERGOSTEROL | PHARMACOLOGY & PHARMACY | cell wall | Microorganisms | Sterols | Peptides | Mortality | Antifungal agents | Infections | Biosynthesis | Fatty acids | Immune system | β-glucan
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2007, Volume 126, Issue 20, pp. 205101 - 205101-9
Car-Parrinello molecular dynamics (CPMD) study was performed for an anharmonic system-an intramolecularly hydrogen bonded Mannich-base-type compound,... 
Journal Article
Symmetry (Basel), ISSN 2073-8994, 07/2020, Volume 12, Issue 7, p. 1153
Histidine is unique among amino acids because of its rich tautomeric properties. It participates in essential enzymatic centers, such as catalytic triads. The... 
Journal Article