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Variational transition state theory: theoretical framework and recent developments
This article reviews the fundamentals of variational transition state theory (VTST), its recent
theoretical development, and some modern applications. The theoretical methods reviewed …
theoretical development, and some modern applications. The theoretical methods reviewed …
Density functional theory for transition metals and transition metal chemistry
We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results†
S Canneaux, F Bohr, E Henon - Journal of computational …, 2014 - Wiley Online Library
Kinetic and Statistical Thermodynamical Package (KiSThelP) is a cross‐platform free open‐
source program developed to estimate molecular and reaction properties from electronic …
source program developed to estimate molecular and reaction properties from electronic …
Computational design of functionalized metal–organic framework nodes for catalysis
Recent progress in the synthesis and characterization of metal–organic frameworks (MOFs)
has opened the door to an increasing number of possible catalytic applications. The great …
has opened the door to an increasing number of possible catalytic applications. The great …
Tunneling control of chemical reactions: the third reactivity paradigm
This Perspective describes the emergence of tunneling control as a new reactivity paradigm
in chemistry. The term denotes a tunneling reaction that passes through a high but narrow …
in chemistry. The term denotes a tunneling reaction that passes through a high but narrow …
Quantum Tunneling Instability in Pericyclic Reactions
Several cycloreversion reactions of the retro-Diels–Alder type were computationally
assessed to understand their quantum tunneling (QT) reactivity. N2, CO, and other leaving …
assessed to understand their quantum tunneling (QT) reactivity. N2, CO, and other leaving …
The DBH24/08 database and its use to assess electronic structure model chemistries for chemical reaction barrier heights
The diverse barrier height database DBH24 is updated by using W4 and W3. 2 data (Karton,
A.; Tarnopolsky, A.; Lamère, J.-F.; Schatz, GC; Martin, JMLJ Phys. Chem. A 2008, 112 …
A.; Tarnopolsky, A.; Lamère, J.-F.; Schatz, GC; Martin, JMLJ Phys. Chem. A 2008, 112 …
Symmetry numbers and chemical reaction rates
This article shows how to evaluate rotational symmetry numbers for different molecular
configurations and how to apply them to transition state theory. In general, the symmetry …
configurations and how to apply them to transition state theory. In general, the symmetry …
Chemical kinetics and mechanisms of complex systems: A perspective on recent theoretical advances
This Perspective presents a personal overview of the current status of the theory of chemical
kinetics and mechanisms for complex processes. We attempt to assess the status of the field …
kinetics and mechanisms for complex processes. We attempt to assess the status of the field …
Reaction coordinates and mechanistic hypothesis tests
Reaction coordinates are integral to several classic rate theories that can (a) predict kinetic
trends across conditions and homologous reactions,(b) extract activation parameters with a …
trends across conditions and homologous reactions,(b) extract activation parameters with a …