Quantum mechanical investigations of organocatalysis: mechanisms, reactivities, and selectivities
PHY Cheong, CY Legault, JM Um… - Chemical …, 2011 - ACS Publications
Organocatalysis has captured the imagination of a significant group of synthetic chemists.
Much of the mechanistic understanding of these reactions has come from computational …
Much of the mechanistic understanding of these reactions has come from computational …
Conceptual, qualitative, and quantitative theories of 1, 3‐dipolar and diels–alder cycloadditions used in synthesis
The application and performance of conceptual and qualitative theories and quantitative
quantum mechanical methods to the study of mechanism, reactivity, and selectivity of 1, 3 …
quantum mechanical methods to the study of mechanism, reactivity, and selectivity of 1, 3 …
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
We present the GMTKN55 benchmark database for general main group thermochemistry,
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …
An atomic-scale view of single-site Pt catalysis for low-temperature CO oxidation
AJ Therrien, AJR Hensley, MD Marcinkowski… - Nature Catalysis, 2018 - nature.com
Single-atom catalysts have attracted great attention in recent years due to their high
efficiencies and cost savings. However, there is debate concerning the nature of the active …
efficiencies and cost savings. However, there is debate concerning the nature of the active …
Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
JJP Stewart - Journal of molecular modeling, 2013 - Springer
Modern semiempirical methods are of sufficient accuracy when used in the modeling of
molecules of the same type as used as reference data in the parameterization. Outside that …
molecules of the same type as used as reference data in the parameterization. Outside that …
The nonlocal kernel in van der Waals density functionals as an additive correction: An extensive analysis with special emphasis on the B97M-V and ωB97M-V …
A Najibi, L Goerigk - Journal of Chemical Theory and …, 2018 - ACS Publications
The development of van der Waals density functional approximations (vdW-DFAs) has
gained considerable interest over the past decade. While in a strictest sense, energy …
gained considerable interest over the past decade. While in a strictest sense, energy …
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
A thorough energy benchmark study of various density functionals (DFs) is carried out with
the new GMTKN30 database for general main group thermochemistry, kinetics and …
the new GMTKN30 database for general main group thermochemistry, kinetics and …
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry …
We present an extended and improved version of our recently published database for
general main group thermochemistry, kinetics, and noncovalent interactions [J. Chem …
general main group thermochemistry, kinetics, and noncovalent interactions [J. Chem …
Why the standard B3LYP/6-31G* model chemistry should not be used in DFT calculations of molecular thermochemistry: understanding and correcting the problem
We analyze the error compensations that are responsible for the relatively good
performance of the popular B3LYP/6-31G* model chemistry for molecular thermochemistry …
performance of the popular B3LYP/6-31G* model chemistry for molecular thermochemistry …
Computational chemistry
EG Lewars - Introduction to the theory and applications of molecular …, 2011 - Springer
Every attempt to employ mathematical methods in the study of chemical questions must be
considered profoundly irrational and contrary to the spirit of chemistry. If mathematical …
considered profoundly irrational and contrary to the spirit of chemistry. If mathematical …