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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
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
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 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
Journal of the American Ceramic Society, ISSN 0002-7820, 10/2011, Volume 94, Issue 10, pp. 3494 - 3499
A comprehensive ab initio analysis of the ultra high temperature ceramics ZrB2 and HfB2 is presented. Density functional theory (DFT) computations were... 
LOCALIZATION | TOTAL-ENERGY CALCULATIONS | DIBORIDES | ZIRCONIUM | MATERIALS SCIENCE, CERAMICS | Thermal properties | Density of states | Point defects | Computation | Electronics | Ceramics | Dispersions | Position (location)
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 12/2017, Volume 121, Issue 51, pp. 28214 - 28234
...) stability could in part be governed by the anions. Room temperature AIMD simulations reveal rapid decomposition of the TFSI anion initiated by C–S and/or... 
BATTERY | METAL-ELECTRODES | ELECTROCHEMICAL PROPERTIES | SOLID-ELECTROLYTE INTERPHASE | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | THERMAL-DECOMPOSITION | GENERALIZED GRADIENT APPROXIMATION | CARBONATE | POLARIZABLE FORCE-FIELDS | DENSITY-FUNCTIONAL THEORY | LI
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
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
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
The Journal of Physical Chemistry C, ISSN 1932-7447, 12/2017, Volume 121, Issue 51, pp. 28235 - 28248
This is Part 2 of a two part series of papers on decomposition of two ionic liquids at lithium metal interfaces. In Part 1 of this series, ab initio molecular... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | ELECTROCHEMICAL STABILITY | AB-INITIO | ELECTRODES | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | ELECTROLYTES | BATTERIES | TRANSPORT | MOLTEN-SALTS | POLARIZABLE FORCE-FIELDS | METAL | MOLECULAR-DYNAMICS SIMULATIONS
Journal Article