Computational organic chemistry: bridging theory and experiment in establishing the mechanisms of chemical reactions
Understanding the mechanisms of chemical reactions, especially catalysis, has been an
important and active area of computational organic chemistry, and close collaborations …
important and active area of computational organic chemistry, and close collaborations …
Quantum chemical calculations for reaction prediction in the development of synthetic methodologies
H Hayashi, S Maeda, T Mita - Chemical Science, 2023 - pubs.rsc.org
Quantum chemical calculations have been used in the development of synthetic
methodologies to analyze the reaction mechanisms of the developed reactions. Their ability …
methodologies to analyze the reaction mechanisms of the developed reactions. Their ability …
Finding reaction mechanisms, intuitive or otherwise
AL Dewyer, PM Zimmerman - Organic & Biomolecular Chemistry, 2017 - pubs.rsc.org
Chemical reaction mechanisms have been frequently studied using computational
simulations, but these tools have been primarily effective at examining reaction paths within …
simulations, but these tools have been primarily effective at examining reaction paths within …
[图书][B] Organic chemistry: theory, reactivity and mechanisms in modern synthesis
Provides the background, tools, and models required to understand organic synthesis and
plan chemical reactions more efficiently Knowledge of physical chemistry is essential for …
plan chemical reactions more efficiently Knowledge of physical chemistry is essential for …
[图书][B] Advanced organic chemistry: part b: reactions and synthesis
FA Carey, RJ Sundberg - 2007 - Springer
Since its original appearance in 1977, Advanced Organic Chemistry has maintained its
place as the premier textbook in the field, offering broad coverage of the structure, reactivity …
place as the premier textbook in the field, offering broad coverage of the structure, reactivity …
[图书][B] Computational organic chemistry
SM Bachrach - 2014 - books.google.com
The Second Edition demonstrates how computational chemistry continues to shed new light
on organic chemistry The Second Edition of author Steven Bachrach's highly acclaimed …
on organic chemistry The Second Edition of author Steven Bachrach's highly acclaimed …
[图书][B] Advanced organic chemistry: reaction mechanisms
R Bruckner - 2001 - books.google.com
A best-selling mechanistic organic chemistry text in Germany, this text's translation into
English fills a long-existing need for a modern, thorough and accessible treatment of …
English fills a long-existing need for a modern, thorough and accessible treatment of …
Navigating molecular space for reaction mechanisms: an efficient, automated procedure
PM Zimmerman - Molecular Simulation, 2015 - Taylor & Francis
Mechanism is a core chemical concept that has vital implications for reaction rate, efficiency
and selectivity. The discovery of mechanism is not easy due to the great diversity of possible …
and selectivity. The discovery of mechanism is not easy due to the great diversity of possible …
[图书][B] Advanced organic chemistry: part A: structure and mechanisms
FA Carey, RJ Sundberg - 2007 - books.google.com
Since its original appearance in 1977, Advanced Organic Chemistry has maintained its
place as the premier textbook in the field, offering broad coverage of the structure, reactivity …
place as the premier textbook in the field, offering broad coverage of the structure, reactivity …
Pitfalls in computational modeling of chemical reactions and how to avoid them
Quantum chemical molecular modeling has become a standard tool in organometallic
chemistry. In particular, density functional theory calculations are now indispensable for …
chemistry. In particular, density functional theory calculations are now indispensable for …