@article {201,
	title = {Adjustable N:P2O5 Ratio Urea Phosphate Fertilizers for Sustainable Phosphorus and Nitrogen Use: Liquid Phase Equilibria via Solubility Measurements and Raman Spectroscopy.},
	journal = {ACS Sustainable Chemistry \& Engineering},
	volume = {5},
	year = {2016},
	note = {CAPLUS AN 2016:2113531(Journal)},
	month = {2016///},
	pages = {1747{\textendash}1754},
	publisher = {American Chemical Society},
	abstract = {Design and use of the adjustable N:P2O5 ratio fertilizers is crucial in proper nutrient management if sustainable phosphorus use is to be ensured.  Overfertilization with phosphorus can lead to its fixation in soil, as well as the unwanted environmental phenomena, such as eutrophication.  Urea phosphate, CO(NH2)2{\textperiodcentered}H3PO4, based liq. fertilizers were synthesized in this work, and their resulting physicochem. properties were detd.  For this purpose, phase compn. information on the CO(NH2)2{\textperiodcentered}H3PO4-CO(NH2)2-H2O ternary system was analyzed, and crit. points on the polytherm were detd.  Liq. fertilizer compns. were detd. and their corresponding physicochem. properties established.  Raman spectroscopy showed that CO(NH2)2{\textperiodcentered}H3PO4 partially retains its strong bonding interactions between both mol. adducts in aq. solns. suggesting their improved nitrogen management efficiency in soils.  Effect of these acidic pH fertilizer solns. on the pH of soil was detd. and was found negligible.  The potential of these fertilizers for reducing the loss of nitrogen from the wet soil is also discussed. [on SciFinder(R)]},
	isbn = {2168-0485},
	author = {Navizaga, Criztel and Boecker, Jennifer and Sviklas, Alfredas Martynas and Galeckiene, Jolanta and Baltrusaitis, Jonas}
}
@article {76,
	title = {Absolute Organic Crystal Thermodynamics: Growth of the Asymmetric Unit into a Crystal via Alchemy.},
	journal = {Journal of Chemical Theory and Computation},
	volume = {10},
	year = {2014},
	note = {CAPLUS AN 2014:831069(Journal; Online Computer File)},
	pages = {2781 - 2791},
	publisher = {American Chemical Society},
	abstract = {The soly. of org. mols. is of crit. importance to the pharmaceutical industry; however, robust computational methods to predict this quantity from first-principles are lacking.  Soly. can be computed from a thermodn. cycle that decomps. std. state soly. into the sum of solid-vapor sublimation and vapor-liq. solvation free energies ΔG{\textdegree}solubility = ΔG{\textdegree}sub + ΔG{\textdegree}solv.  Over the past few decades, alchem. simulation methods to compute solvation free energy using classical force fields have become widely used.  However, analogous methods for detg. the free energy of the sublimation/deposition phase transition are currently limited by the necessity of a priori knowledge of the at. coordinates of the crystal.  The authors describe progress toward an alternative scheme based on growth of the asym. unit into a crystal via alchemy (GAUCHE).  GAUCHE computes deposition free energy ΔG{\textdegree}dep = -ΔG{\textdegree}sub = -kBT ln(Vc/Vg) + ΔGAU + ΔGAU{\textrightarrow}UC as the sum of an entropic term to account for compressing a vapor at 1 M std. state (Vg) into the molar volume of the crystal (Vc), where kB is Boltzmann{\textquoteright}s const. and T is temp. in K, plus two simulation steps.  In the first simulation step, the deposition free energy ΔGAU for a system composed of only NAU asym. unit (AU) mol.(s) is computed beginning from an arbitrary conformation in vacuum.  In the second simulation step, the change in free energy ΔGAU{\textrightarrow}UC to expand the asym. unit degrees of freedom into a unit cell (UC) composed of NUC independent mols. is computed.  This latter step accounts for the favorable free energy of removing the constraint that every symmetry mate of the asym. unit has an identical conformation and intermol. interactions.  The current work is based on NVT simulations, which requires knowledge of the crystal space group and unit cell parameters from expt., but not a priori knowledge of cryst. at. coordinates.  GAUCHE was applied to 5 org. mols. whose sublimation free energy has been measured exptl., based on the polarizable AMOEBA force field and more than a microsecond of sampling per compd. in the program Force Field X.  The mean unsigned and RMS errors were only 1.6 and 1.7 kcal/mol, resp., which indicates that GAUCHE is capable of accurate prediction of abs. sublimation thermodn. [on SciFinder(R)]},
	keywords = {abs org crystal thermodn growth asym unit crystal alchemy, simulation free energy soly thermodn cycle sublimation solvation},
	isbn = {1549-9618},
	author = {Park, Jooyeon and Nessler, Ian and McClain, Brian and Macikenas, Dainius and Baltrusaitis, Jonas and Schnieders, Michael J.}
}
@article {77,
	title = {Ag2S deposited on oxidized polypropylene as composite material for solar light absorption.},
	journal = {Applied Surface Science},
	volume = {301},
	year = {2014},
	note = {CAPLUS AN 2014:372582(Journal; Online Computer File)},
	pages = {134 - 141},
	publisher = {Elsevier B.V.},
	abstract = {Thin film metal chalcogenides are superior solar light absorbers and can be combined into a functional material when deposited on polymeric substrates.  Ag2S composite materials were synthesized on oxidized polypropylene using chem. bath deposition method and their properties were explored using XRD, XPS, AFM and UV-Vis.  Polypropylene surfaces were modified using soln. methods to introduce hydrophilicity via carboxylic group formation which resulted in Ag2S film deposition and adhesion.  These films showed slightly sulfur enriched compn. from XPS anal. with the sulfate-like species forming, presumably at the oxidized polymer surface sites.  Ag2S particle growth mechanism included nucleation and rather large (few μm) aggregate formation eventually covering the complete polymer surface, as inferred from AFM anal.  Absorption edge of the composite material shifted toward the higher wavelength in UV-Vis spectrum with the no. of Ag2S exposure times showing a decreasing bandgap and the possibility of obtaining tunable optical property Ag2S-polymer composites using CBD methods. [on SciFinder(R)]},
	keywords = {silver sulfide oxidized polypropylene chem bath deposition light absorption},
	isbn = {0169-4332},
	author = {Krylova, Valentina and Milbrat, Alexander and Embrechts, Anika and Baltrusaitis, Jonas.}
}
@article {126,
	title = {Aflaquinolones A-G: Secondary metabolites from marine and fungicolous isolates of Aspergillus spp.},
	journal = {Journal of Natural Products},
	volume = {75},
	year = {2012},
	note = {CAPLUS AN 2012:163288(Journal; Online Computer File)},
	pages = {464 - 472},
	publisher = {American Chemical Society-American Society of Pharmacognosy},
	abstract = {Seven new compds. (aflaquinolones A-G; 1-7) contg. dihydroquinolin-2-one and terpenoid units have been isolated from two different fungal sources.  Two of these metabolites (1 and 2) were obtained from a Hawaiian fungicolous isolate of Aspergillus sp. (section Flavipedes; MYC-2048 = NRRL 58570), while the others were obtained from a marine Aspergillus isolate (SF-5044) collected in Korea.  The structures of these compds. were detd. mainly by anal. of NMR and MS data.  Relative and abs. configurations were assigned on the basis of NOESY data and 1H NMR J-values, comparison of calcd. and exptl. ECD spectra, and anal. of a Mosher{\textquoteright}s ester deriv. of 2.  Several known compds., including alantrypinone, aspochalasins I and J, Me 3,4,5-trimethoxy-2((2-((3-pyridinylcarbonyl)amino)benzoyl)amino)benzoate, and trans-dehydrocurvularin were also encountered in the ext. of the Hawaiian isolate. [on SciFinder(R)]},
	keywords = {aflaquinolone Aspergillus},
	isbn = {0163-3864},
	author = {Neff, Scott A. and Lee, Sang Un and Asami, Yukihiro and Ahn, Jong Seog and Oh, Hyuncheol and Baltrusaitis, Jonas and Gloer, James B. and Wicklow, Donald T.}
}
@article {127,
	title = {Atomic force microscopy and X-ray photoelectron spectroscopy evaluation of adhesion and nanostructure of thin Cr films.},
	journal = {Thin Solid Films},
	volume = {520},
	year = {2012},
	note = {CAPLUS AN 2012:853984(Journal; Online Computer File)},
	pages = {6328 - 6333},
	publisher = {Elsevier B.V.},
	abstract = {Cr thin films were deposited on float glass using electron beam (e-beam) phys. vapor deposition and radio frequency (RF) magnetron sputtering techniques.  Surface morphol. of these Cr films was studied using AFM.  The e-beam deposited Cr films consisted of isolated surface mounds while in RF sputtered samples, these mounds combined to form larger islands.  However surface adhesive properties were obsd. for e-beam deposited films, as detd. from AFM force-distance curves, presumably due to the nanostructural differences.  Similar amts. of adsorbed atm. carbonaceous contaminants and water vapor were detected on samples deposited using both methods with e-beam deposited samples having addnl. carbide species, as detd. by XPS data.  The dominant crystallog. plane in both e-beam deposited and RF sputtered Cr thin films was (110) of body-centered cubic Cr metal structure as detd. from x-ray diffraction data.  Weak (211) reflection was also obsd. in RF sputtered samples and was attributed to a different thin Cr film condensation and growth mechanism which resulted in nanostructural differences between films deposited using two different methods. [on SciFinder(R)]},
	keywords = {chromium nanofilm deposition surface compn roughness},
	isbn = {0040-6090},
	author = {Lazauskas, A. and Grigaliunas, V. and Guobiene, A. and Andrulevicius, M. and Baltrusaitis, J.}
}
@article {128,
	title = {Atomic Force Microscopy and X-ray Photoelectron Spectroscopy Study of NO2 Reactions on CaCO3 (101̅4) Surfaces in Humid Environments.},
	journal = {Journal of Physical Chemistry A},
	volume = {116},
	year = {2012},
	note = {CAPLUS AN 2012:1112006(Journal; Online Computer File)},
	pages = {9001 - 9009},
	publisher = {American Chemical Society},
	abstract = {A.c. (a.c.) mode at. force microscopy (AFM) combined with phase imaging and XPS were used to study the effect of nitrogen dioxide (NO2) adsorption on calcium carbonate (CaCO3) (101̅4) surfaces at 296 K in the presence of relative humidity (RH).  At 70\% RH, CaCO3 (101̅4) surfaces undergo rapid formation of a metastable amorphous calcium carbonate layer, which in turn serves as a substrate for recrystn. of a nonhydrated calcite phase, presumably vaterite.  The adsorption of nitrogen dioxide changes the surface properties of CaCO3 (101̅4) and the mechanism for formation of new phases.  In particular, the 1st calcite nucleation layer serves as a source of material for further island growth; when it is depleted, there is no change in total vol. of nitrocalcite, Ca(NO3)2, particles formed whereas the total no. of particles decreases.  These particles are mobile and coalesce.  Phase imaging combined with force curve measurements reveals areas of inhomogeneous energy dissipation during the process of water adsorption in relative humidity expts., as well as during nitrocalcite particle formation.  Potential origins of the different energy dissipation modes within the sample are discussed.  Finally, XPS anal. confirms that NO2 adsorbs on CaCO3 (101̅4) as nitrate (NO3-) regardless of environmental conditions or the pretreatment of the calcite surface at different relative humidity. [on SciFinder(R)]},
	keywords = {atomic force microscopy XPS nitrogen oxide adsorption calcium carbonate},
	isbn = {1089-5639},
	author = {Baltrusaitis, Jonas and Grassian, Vicki H.}
}
@article {182,
	title = {Adsorption of sulfur dioxide on hematite and goethite particle surfaces.},
	journal = {Physical Chemistry Chemical Physics},
	volume = {9},
	year = {2007},
	note = {CAPLUS AN 2007:1196084(Journal)},
	month = {2007///},
	pages = {5542 - 5554},
	publisher = {Royal Society of Chemistry},
	abstract = {The adsorption of sulfur dioxide (SO2) on iron oxide particle surfaces at 296 K has been investigated using XPS.  A custom-designed XPS ultra-high vacuum chamber was coupled to an environmental reaction chamber so that the effects of adsorbed water and mol. oxygen on the reaction of SO2 with iron oxide surfaces could be followed at atmospherically relevant pressures.  In the absence of H2O and O2, exposure of hematite (α-Fe2O3) and goethite (α-FeOOH) to SO2 resulted predominantly in the formation of adsorbed sulfite (SO32-), although evidence for adsorbed sulfate (SO42-) was also found.  At satn., the coverage of adsorbed sulfur species was the same on both α-Fe2O3 and α-FeOOH as detd. from the S2p:Fe2p ratio.  Equivalent satn. coverages and product ratios of sulfite to sulfate were obsd. on these oxide surfaces in the presence of water vapor at pressures between 6 and 18 Torr, corresponding to 28 to 85\% relative humidity (RH), suggesting that water had no effect on the adsorption of SO2.  In contrast, mol. oxygen substantially influenced the interactions of SO2 with iron oxide surfaces, albeit to a much larger extent on α-Fe2O3 relative to α-FeOOH.  For α-Fe2O3, adsorption of SO2 in the presence of mol. oxygen resulted in the quant. formation of SO42- with no detectable SO32-.  Furthermore, mol. oxygen significantly enhanced the extent of SO2 uptake on α-Fe2O3, as indicated by the greater than two-fold increase in the S2p:Fe2p ratio.  Although SO2 uptake is still enhanced on α-Fe2O3 in the presence of mol. oxygen and water, the enhancement factor decreases with increasing RH.  In the case of α-FeOOH, there is an increase in the amt. of SO42- in the presence of mol. oxygen, however, the predominant surface species remained SO32- and there is no enhancement in SO2 uptake as measured by the S2p:Fe2p ratio.  A mechanism involving mol. oxygen activation on oxygen vacancy sites is proposed as a possible explanation for the non-photochem. oxidn. of sulfur dioxide on iron oxide surfaces.  The concn. of these sites depends on the exact environmental conditions of RH. [on SciFinder(R)]},
	keywords = {adsorption sulfur dioxide hematite goethite particle surface},
	isbn = {1463-9076},
	author = {Baltrusaitis, Jonas and Cwiertny, David M. and Grassian, Vicki H.}
}
