scholarly journals Free energy of reaction by density functional theory: oxidative addition of ammonia by an iridium complex with PCP pincer ligands

2011 ◽  
Vol 1 (8) ◽  
pp. 1526 ◽  
Author(s):  
Boris B. Averkiev ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Density Functional ◽  
Oxidative Addition ◽  
Iridium Complex ◽  
Pincer Ligands ◽  
Functional Theory ◽  
Pcp Pincer

scholarly journals Application of reference-modified density functional theory: Temperature and pressure dependences of solvation free energy

2017 ◽  
Vol 39 (4) ◽  
pp. 202-217 ◽  
Author(s):  
Tomonari Sumi ◽  
Yutaka Maruyama ◽  
Ayori Mitsutake ◽  
Kenji Mochizuki ◽  
Kenichiro Koga
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Density Functional ◽  
Solvation Free Energy ◽  
Functional Theory ◽  
Temperature And Pressure

scholarly journals Thermodynamic Parameters of PbTe Crystals: DFT-Calculations

2015 ◽  
Vol 16 (1) ◽  
pp. 28-33
Author(s):  
D. M. Freik ◽  
B. P. Volochanska ◽  
T. O. Parashchuk
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Electronic Structure ◽  
Thermodynamic Parameters ◽  
Quantum Chemical ◽  
Density Functional ◽  
Cubic Phase ◽  
Functional Theory ◽  
Temperature Dependences ◽  
Analytical Expressions

Based on the analysis of the crystal NaCl type and electronic structure of cubic phase CdS crystals the cluster models have been built for calculation of the geometric and thermodynamic parameters. According to density functional theory (DFT) and using the hybrid valence base set B3LYP the temperature dependence of the energy ΔE and the enthalpy ΔH of formation, Gibbs free energy ΔG, entropy ΔS, specific heat at constant volume CV and pressure CP of the crystals have been found. The analytical expressions of the temperature dependences of presented thermodynamic parameters which was approximated from the quantum- chemical calculations data and with using mathematical package Maple 14 have been received.

Catalytic performance of graphene quantum dot supported manganese phthalocyanine for efficient oxygen reduction: density functional theory approach

2019 ◽  
Vol 43 (1) ◽  
pp. 348-355 ◽  
Author(s):  
Nguyet N. T. Pham ◽  
Jong S. Park ◽  
Hee-Tak Kim ◽  
Hyoung-Juhn Kim ◽  
Young-A Son ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Quantum Dot ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Catalytic Performance ◽  
Theory Approach ◽  
Functional Theory ◽  
Graphene Quantum Dot ◽  
Orr Activity

The thermodynamic free-energy diagrams predict that MnPc/GQD is more active toward ORR than the isolated MnPc, clearly highlighting the effect of the GQD matrix on ORR activity from a thermodynamic perspective.

A reaction density functional theory study of the solvent effect in prototype SN2 reactions in aqueous solution

2019 ◽  
Vol 21 (45) ◽  
pp. 24876-24883 ◽  
Author(s):  
Cheng Cai ◽  
Weiqiang Tang ◽  
Chongzhi Qiao ◽  
Peng Jiang ◽  
Changjie Lu ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Free Energy ◽  
Solvent Effect ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Sn2 Reactions ◽  
Energy Profiles ◽  
Free Energy Profiles

Reaction density functional theory (RxDFT), combining quantum DFT with classical DFT, has been employed to investigate the solvent effect and free energy profiles of SN2 reactions in aqueous solution.

Sign in / Sign up

Export Citation Format

Share Document