<p>The reaction enthalpies (Δ<i>H</i>), reaction Gibbs energies (Δ<i>G</i>) and energy barrier heights with ZPE corrections (Δ<i>E</i>+ZPE), at 298 K, for the reactions of SA with ·NO<sub>2</sub> in the gas phase and water phase (in kJ/mol).</p
<p>Δ<i>E</i><sub>ELE</sub> = electrostatic energy, Δ<i>E</i><sub>VDW</sub> = van der Waals energ...
<p>The relative energies (in kJ/mol) were calculated at the M05-2X/6-311++G(d,p) + ZPE level. To fac...
Accurate gas-phase enthalpies of formation (Δ<sub>f</sub><i>H</i><sub>298</sub><sup>°</sup>) of 20 c...
<p>The reaction enthalpies at 298K for reactions of PIC and ISO with •OOH in the gas phase and water...
<p>The reaction Gibbs energies for reactions of PIC and ISO with •OH in the gas phase and water (in ...
<p>The reaction Gibbs energies for reactions of PIC and ISO with •OOH in the gas phase and water (in...
<p>The barrier heights of TS with zero-point energy corrections for reactions of PIC and ISO with •O...
<p>The barrier heights of TS with zero-point energy corrections for reactions of PIC and ISO with •O...
<p>The calculated ICVT/SCT rate constant (<i>k</i>) and branching ratios (Γ) for SA scavenging ·NO<s...
Heat of formation is one of several important parameters used to assess the performance of energetic...
We have calculated the thermochemical parameters for the reactions H2SO4 + H2O T H2SO4âH2O and H2-SO...
Enthalpies of formation, Δ<sub>f</sub><i>H</i><sub>298</sub><sup>°</sup>, in both the gas and conde...
The standard molar enthalpies of dissolution of {ZnSO(4)(.)7H(2)O(S)+Val(s)}, {ZnSO(4)(.)7H(2)O(S)+M...
Sierra Raynea, * and Kaya Forestb Ground and excited state hydrogen atom abstraction reactions play ...
<p>The relative energies (in kJ/mol) were calculated at the M05-2X/6-311++G(d,p) + ZPE level. To fac...
<p>Δ<i>E</i><sub>ELE</sub> = electrostatic energy, Δ<i>E</i><sub>VDW</sub> = van der Waals energ...
<p>The relative energies (in kJ/mol) were calculated at the M05-2X/6-311++G(d,p) + ZPE level. To fac...
Accurate gas-phase enthalpies of formation (Δ<sub>f</sub><i>H</i><sub>298</sub><sup>°</sup>) of 20 c...
<p>The reaction enthalpies at 298K for reactions of PIC and ISO with •OOH in the gas phase and water...
<p>The reaction Gibbs energies for reactions of PIC and ISO with •OH in the gas phase and water (in ...
<p>The reaction Gibbs energies for reactions of PIC and ISO with •OOH in the gas phase and water (in...
<p>The barrier heights of TS with zero-point energy corrections for reactions of PIC and ISO with •O...
<p>The barrier heights of TS with zero-point energy corrections for reactions of PIC and ISO with •O...
<p>The calculated ICVT/SCT rate constant (<i>k</i>) and branching ratios (Γ) for SA scavenging ·NO<s...
Heat of formation is one of several important parameters used to assess the performance of energetic...
We have calculated the thermochemical parameters for the reactions H2SO4 + H2O T H2SO4âH2O and H2-SO...
Enthalpies of formation, Δ<sub>f</sub><i>H</i><sub>298</sub><sup>°</sup>, in both the gas and conde...
The standard molar enthalpies of dissolution of {ZnSO(4)(.)7H(2)O(S)+Val(s)}, {ZnSO(4)(.)7H(2)O(S)+M...
Sierra Raynea, * and Kaya Forestb Ground and excited state hydrogen atom abstraction reactions play ...
<p>The relative energies (in kJ/mol) were calculated at the M05-2X/6-311++G(d,p) + ZPE level. To fac...
<p>Δ<i>E</i><sub>ELE</sub> = electrostatic energy, Δ<i>E</i><sub>VDW</sub> = van der Waals energ...
<p>The relative energies (in kJ/mol) were calculated at the M05-2X/6-311++G(d,p) + ZPE level. To fac...
Accurate gas-phase enthalpies of formation (Δ<sub>f</sub><i>H</i><sub>298</sub><sup>°</sup>) of 20 c...