Search Results - "Homayoon, Zahra"

Quasiclassical Trajectory Study of CH3NO2 Decomposition via Roaming Mediated Isomerization Using a Global Potential Energy Surface by Homayoon, Zahra, Bowman, Joel M

“…We report a global potential energy surface (PES) for CH3NO2 based on fitting roughly 114 000 density functional theory (UB3LYP/6-311+g(d,p)) electronic…”
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Visible/Infrared Dissociation of NO3: Roaming in the Dark or Roaming on the Ground? by Fernando, Ravin, Dey, Arghya, Broderick, Bernadette M, Fu, Bina, Homayoon, Zahra, Bowman, Joel M, Suits, Arthur G

“…We present a DC slice imaging study of roaming dynamics in the photodissociation of the nitrate radical, NO3, contrasting pure visible excitation with a…”
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A Global Potential Energy Surface Describing the N(2D) + H2O Reaction and a Quasiclassical Trajectory Study of the Reaction to NH + OH by Homayoon, Zahra, Bowman, Joel M

“…We report a global potential energy surface (PES) for the N(2D) + H2O reaction based on fitting roughly 312 000 UCCSD(T)-F12/aug-cc-pVTZ electronic energies…”
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Direct Chemical Dynamics Simulations by Pratihar, Subha, Ma, Xinyou, Homayoon, Zahra, Barnes, George L, Hase, William L

“…In a direct dynamics simulation, the technologies of chemical dynamics and electronic structure theory are coupled so that the potential energy, gradient, and…”
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Acute Effect of Aged Garlic Extract and High-Intensity Interval Exercise on Metabolic Rate, Substrate Oxidation and Salivary Cortisol in Inactive Women by Mohsen Mohammadnia Ahmadi, Zahra Homayoon, Saeed Ilbeigi, Seyede Fatemeh Rezaeian

“…Background and purpose: Nowadays, the use of traditional herbal remedies along with exercise has become very popular for the prevention and treatment of…”
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A Global Potential Energy Surface Describing the N( 2 D) + H 2 O Reaction and a Quasiclassical Trajectory Study of the Reaction to NH + OH by Homayoon, Zahra, Bowman, Joel M.

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A Global Potential Energy Surface Describing the N( super(2)D) + H sub(2)O Reaction and a Quasiclassical Trajectory Study of the Reaction to NH + OH by Homayoon, Zahra, Bowman, Joel M

“…We report a global potential energy surface (PES) for the N( super(2)D) + H sub(2)O reaction based on fitting roughly 312 000 UCCSD(T)-F12/aug-cc-pVTZ…”
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Quasiclassical Trajectory Study of CH 3 NO 2 Decomposition via Roaming Mediated Isomerization Using a Global Potential Energy Surface by Homayoon, Zahra, Bowman, Joel M

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Model Simulations of the Thermal Dissociation of the TIK(H+)2 Tripeptide: Mechanisms and Kinetic Parameters by Homayoon, Zahra, Pratihar, Subha, Dratz, Edward, Snider, Ross, Spezia, Riccardo, Barnes, George L, Macaluso, Veronica, Martin Somer, Ana, Hase, William L

“…Direct dynamics simulations, utilizing the RM1 semiempirical electronic structure theory, were performed to study the thermal dissociation of the doubly…”
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Ab initio computational spectroscopy and vibrational dynamics of polyatomic molecules: Applications to syn and anti-CH3CHOO and NO3 by Bowman, Joel M., Wang, Xiaohong, Homayoon, Zahra

“…[Display omitted] This article describes theoretical/computational techniques that are aimed at addressing both vibrational spectroscopy and large-amplitude…”
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Quasiclassical Trajectory Study of CH sub(3)NO sub(2) Decomposition via Roaming Mediated Isomerization Using a Global Potential Energy Surface by Homayoon, Zahra, Bowman, Joel M

“…We report a global potential energy surface (PES) for CH sub(3)NO sub(2) based on fitting roughly 114 000 density functional theory (UB3LYP/6-311+g(d,p))…”
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Quasiclassical Trajectory Calculations of the N(2D) + H2O Reaction Elucidating the Formation Mechanism of HNO and HON Seen in Molecular Beam Experiments by Homayoon, Zahra, Bowman, Joel M, Balucani, Nadia, Casavecchia, Piergiorgio

“…The N(2D) + H2O is a reaction with competitive product channels, passing through several intermediates. Dynamics of this reaction had been investigated by two…”
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Multichannel RRKM-TST and CVT Rate Constant Calculations for Reactions of CH 2 OH or CH 3 O with HO 2 by Mousavipour, S. Hosein, Homayoon, Zahra

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Calculations of Mode-Specific Tunneling of Double-Hydrogen Transfer in Porphycene Agree with and Illuminate Experiment by Homayoon, Zahra, Bowman, Joel M, Evangelista, Francesco A

“…We report a theoretical study of mode-specific tunneling splittings in double-hydrogen transfer in trans-porphycene. We use a novel, mode-specific “Q im path…”
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Multichannel RRKM-TST and CVT Rate Constant Calculations for Reactions of CH2OH or CH3O with HO2 by Mousavipour, S. Hosein, Homayoon, Zahra

“…The kinetics and mechanism of the gas-phase reactions between hydroxy methyl radical (CH2OH) or methoxy radical (CH3O) with hydroproxy radical (HO2) have been…”
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Quasiclassical Trajectory Calculations of the N( 2 D) + H 2 O Reaction Elucidating the Formation Mechanism of HNO and HON Seen in Molecular Beam Experiments by Homayoon, Zahra, Bowman, Joel M., Balucani, Nadia, Casavecchia, Piergiorgio

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A combined crossed molecular beam and quasiclassical trajectory study of the Titan-relevant N(2D) + D2O reaction by Balucani, Nadia, Cartechini, Laura, Casavecchia, Piergiorgio, Homayoon, Zahra, Bowman, Joel M.

“…Following a recent investigation on the N( 2 D) + H 2 O reaction [Homayoon et al., J. Phys. Chem. Lett. 5, 3508 (2014)], we report on an experimental and…”
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Quasi-classical trajectory and direct-dynamics CVT study on the initiation steps of methanol combustion by Mousavipour, S. Hosein, Homayoon, Zahra

“…Direct-dynamics canonical variational transition-state theory (CVT) and quasi-classical trajectory (QCT) calculations have been performed to study the dynamics…”
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Visible/Infrared Dissociation of NO 3 : Roaming in the Dark or Roaming on the Ground? by Fernando, Ravin, Dey, Arghya, Broderick, Bernadette M., Fu, Bina, Homayoon, Zahra, Bowman, Joel M., Suits, Arthur G.

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A combined crossed molecular beam and quasiclassical trajectory study of the Titan-relevant N( 2 D) + D 2 O reaction by Balucani, Nadia, Cartechini, Laura, Casavecchia, Piergiorgio, Homayoon, Zahra, Bowman, Joel M.

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