Advances in modeling hydrocarbon cracking kinetic predictions by quantum chemical theory: A review

2018 ◽  
Vol 42 (10) ◽  
pp. 3164-3181 ◽  
Author(s):  
Shuo Shi
Keyword(s):  
Quantum Chemical ◽  
Hydrocarbon Cracking ◽  
Chemical Theory ◽  
Kinetic Predictions

Reply to the ‘Comment on “Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory”’ by S. A. Glover, Phys. Chem. Chem. Phys., 2019, 21, 18012

2019 ◽  
Vol 21 (45) ◽  
pp. 25513-25517
Author(s):  
Zoltan Mucsi ◽  
Gregory A. Chass ◽  
Imre G. Csizmadia
Keyword(s):  
Quantum Chemical ◽  
Catalytic Mechanism ◽  
Chem Phys ◽  
Chemical Theory ◽  
Phys Chem Chem Phys

Herein we comparatively comment on the molecular metric ‘amidicity’, a descriptor of amide reactivity, and differing methods to determining it; with focus on lactam-rings.

Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory

2013 ◽  
Vol 15 (47) ◽  
pp. 20447-20455 ◽  
Author(s):  
Zoltán Mucsi ◽  
Gregory A. Chass ◽  
Péter Ábrányi-Balogh ◽  
Balázs Jójárt ◽  
De-Cai Fang ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Catalytic Mechanism ◽  
Dynamic Structure ◽  
Structure Activity Relationship ◽  
Enzyme Inactivation ◽  
Activity Relationship ◽  
Chemical Theory ◽  
Structure Activity ◽  
Bacterial Enzyme ◽  
Geometric Changes

Penicillin's dynamic structure–activity relationship resolved by inelastic neutrons kinetics, NMR and QM/MM-theory. Self-activating geometric changes catalyse bacterial enzyme inactivation.

Li and Na Diffusion in TiO2from Quantum Chemical Theory versus Electrochemical Experiment

1997 ◽  
Vol 119 (31) ◽  
pp. 7374-7380 ◽  
Author(s):  
Sten Lunell ◽  
Arvids Stashans ◽  
Lars Ojamäe ◽  
Henrik Lindström ◽  
Anders Hagfeldt
Keyword(s):  
Quantum Chemical ◽  
Chemical Theory ◽  
Theory Versus

A study using quantum chemical theory methods on the intrinsic fluorescence emission and the possible emission mechanisms of PAMAM

RSC Advances ◽  
2014 ◽  
Vol 4 (102) ◽  
pp. 58788-58794 ◽  
Author(s):  
Yan Ji ◽  
Ying Qian
Keyword(s):  
Quantum Chemical ◽  
Fluorescence Emission ◽  
Pamam Dendrimers ◽  
Intrinsic Fluorescence ◽  
Structural Units ◽  
Chemical Theory

Structural units imidic acid (HO–CN) and tertiary ammonium in PAMAM dendrimers were proven to give fluorescence emission by TDDFT methods.

A simple quantum chemical theory of dissociative adsorption

1978 ◽  
Vol 74 (2) ◽  
pp. 497-523 ◽  
Author(s):  
A.R. Gregory ◽  
A. Gelb ◽  
R. Silbey
Keyword(s):  
Quantum Chemical ◽  
Dissociative Adsorption ◽  
Chemical Theory ◽  
Simple Quantum

scholarly journals Mechanistic investigation of CO generation by pyrolysis of furan and its main derivatives

RSC Advances ◽  
2019 ◽  
Vol 9 (16) ◽  
pp. 9099-9105 ◽  
Author(s):  
Baizhong Sun ◽  
Honglin Liang ◽  
Deyong Che ◽  
Hongpeng Liu ◽  
Shuai Guo
Keyword(s):  
Quantum Chemical ◽  
Ring Opening ◽  
Reaction Pathways ◽  
Pyrolysis Reaction ◽  
Chemical Theory ◽  
Mechanistic Investigation

Quantum chemical theory has been used to study the furan and its derivatives pyrolysis reaction, nine possible reaction pathways has been studied. Results show that decarbonylation of CO after ring opening is easier than direct decarbonylation.

Sign in / Sign up

Export Citation Format

Share Document