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The Astrophysical journal, ISSN 1538-4357, 2005, Volume 632, Issue 1, pp. 316 - 332
... TION Douglas M. Hudgins, 1,2 Charles W. Bauschlicher, Jr., 3 and L. J. Allamandola 1 Received 2005 January 31; accepted 2005 May 31 ABSTRACT This paper presents... 
Infrared: ISM | Astrochemistry | Molecular processes | ISM: lines and bands ISM: molecules | Dust, extinction
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 09/2014, Volume 118, Issue 38, pp. 11295 - 11309
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 11/2015, Volume 119, Issue 46, pp. 14705 - 14719
Journal Article
Journal of the American Ceramic Society, ISSN 1551-2916, 2019, Volume 102, Issue 7, pp. 3836 - 3842
Tantalum pentoxide and water vapor are predicted to react at elevated temperatures to form TaO(OH)3(g), TaO2(OH)(g), and Ta(OH)5(g). The thermochemistry of... 
thermodynamics | hydroxides | vaporization | tantalum/tantalum compounds | Thermodynamics | Hydroxides | Thermochemistry | Flat plates | Quantum chemistry | Vapor pressure | Enthalpy | Tantalum oxides | Fluxes | High temperature | Water vapor | Steam jets | Organic chemistry | Tantalum | Mathematical analysis | Open systems
Journal Article
Polymer, ISSN 0032-3861, 04/2015, Volume 62, pp. 39 - 49
Algorithms to generate atomistic models of cross-linked phenolic resins suitable for molecular dynamics simulations were investigated. The influence of five... 
Molecular dynamics | Thermosetting polymer | Phenolic resins | TRANSPORT-COEFFICIENTS | POLYMER SCIENCE | BEHAVIOR | MECHANICAL-PROPERTIES | ELASTIC-MODULI | COMPUTER-SIMULATION | FORCE-FIELD | ABLATION | IRREVERSIBLE-PROCESSES | FORMALDEHYDE | CROSS-LINKED EPOXY | Thermal expansion | Balancing | Computer simulation | Crosslinking | Mathematical models | Density
Journal Article
The Astrophysical journal, ISSN 1538-4357, 2018, Volume 854, Issue 2, p. 115
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 11/2018, Volume 711, pp. 27 - 31
[Display omitted] •The 3Π state of MgO is well described by the CCSD(T) approach.•The 1Σ+ state of MgO is shows significant differences between the CCSDT and... 
Core correlation | CCSD(T) | CCSDT | CCSDTQ | BORON | CORRELATED MOLECULAR CALCULATIONS | THERMOCHEMISTRY | FIELD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | WAVE-FUNCTIONS | NEON | AFFINITIES | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 02/2018, Volume 694, pp. 86 - 92
[Display omitted] •Li cation ligand binding energies are computed using DFT.•The perfluoro versions are compared to their parents.•The trends in binding... 
DFT binding energies | ETHER | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | CHEMISTRY, PHYSICAL | AB-INITIO THEORY | COLLISION-INDUCED DISSOCIATION | LI-O-2 BATTERIES | AFFINITIES | SOLVATION | GAUSSIAN-BASIS SETS
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 09/2017, Volume 683, pp. 62 - 67
[Display omitted] •MRCI potentials and transition moments are computed.•Lifetime of B state in excellent agreement with two of the three experiment.•Lifetime... 
Spectroscopic constants | Electronic transitions | Lifetimes | BORON | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ARGON | RADIATIVE LIFETIMES | NEON | SPECTROSCOPY | GAUSSIAN-BASIS SETS | MOMENTS
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 04/2017, Volume 121, Issue 13, pp. 2839 - 2851
Interactions between pre-cured phenolic polymer chains and a solvent have a significant impact on the structure and properties of the final postcured phenolic... 
CHEMISTRY, PHYSICAL | FORCE-FIELD | ALGORITHMS | FORMULATION | RESINS | BRAKE PAD | Molecular simulation | Water | Ethylene glycol | Usage | Chemical reactions | Chemical properties | Research
Journal Article
Polymer (Guilford), ISSN 0032-3861, 2015, Volume 80, pp. 265 - 274
The stretching of a single chain of phenolic polymer is studied using density functional theory (DFT) and the reactive force field (ReaxFF) potential. The most... 
Density functional theory | Linking groups | Strain | REAXFF | POLYMER SCIENCE | APPROXIMATION | REACTIVE FORCE-FIELD | TOTAL-ENERGY CALCULATIONS | MOLECULAR-DYNAMICS SIMULATIONS | EXCHANGE | WAVE BASIS-SET | Density functionals | Alternative energy sources | Breaking | Crosslinking | Chains (polymeric) | Dynamical systems | Ring opening | Failure | Stretching
Journal Article
The Astrophysical journal, ISSN 1538-4357, 2009, Volume 697, Issue 1, pp. 311 - 327
... Charles W. Bauschlicher Jr. 1 , Els Peeters 2,3 , and Louis J. Allamandola 4 1 NASA-Ames Research Center, Space Technology Division, Mail Stop 230-3, Moffet Field, CA... 
Line: identification | ISM: lines and bands | ISM: molecules | Infrared: ISM | Astrochemistry | Techniques: spectroscopic | Molecular data | MICRON REGION | REFLECTION NEBULAE | MIDINFRARED SPECTRA | infrared: ISM | MOLECULES | FEATURES | molecular data | SPECTROSCOPY | techniques: spectroscopic | ASTRONOMY & ASTROPHYSICS | line: identification | GALAXIES | astrochemistry | HII-REGIONS | BANDS | INTERSTELLAR-EMISSION FEATURE
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 04/2017, Volume 121, Issue 13, pp. 2852 - 2863
Ab initio techniques are used to study the interaction of ethylene glycol and water with a phenolic polymer. The water bonds more strongly with the phenolic OH... 
TRANSITION | MOLECULAR-DYNAMICS | THERMOCHEMISTRY | CHEMISTRY, PHYSICAL | FORCE-FIELD | TOTAL-ENERGY CALCULATIONS | BASIS-SETS | ALGORITHMS | SIMULATION | EFFICIENT | ELECTRON CORRELATION | Water | Molecular dynamics | Ethylene glycol | Usage | Chemical properties | Polymers
Journal Article