Journal ArticleDOI
Mechanism of the Diels-Alder reaction studied with the united reaction valley approach: Mechanistic differences between symmetry-allowed and symmetry-forbidden reactions
TLDR
In this article, the authors used the unified reaction valley approach (URVA) to investigate the mechanism of the reaction between ethene and 1,3-butadiene.Abstract:
The unified reaction valley approach (URVA) was used to investigate the mechanism of the reaction between ethene and 1,3-butadiene. The reaction valley was explored using different methods (Hartree...read more
Citations
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Bifurcations on Potential Energy Surfaces of Organic Reactions
TL;DR: This Minireview covers recent investigations of organic reactions exhibiting reaction pathway bifurcations, which are surprisingly general and affect experimental observables such as kinetic isotope effects and product distributions.
Journal ArticleDOI
Unraveling the Reactions that Unravel Cellulose
TL;DR: A concerted reaction mechanism is discovered that is more favorable than previously proposed mechanisms and is in better alignment with experimental findings, which opens the door to accurate process modeling and educated catalyst design, which are vital steps toward producing more cost-efficient renewable energy.
Journal ArticleDOI
Do we fully understand what controls chemical selectivity
Julia Rehbein,Barry K. Carpenter +1 more
TL;DR: This Perspective has the intention to provide an overview of how far the understanding and the development of the theoretical foundation have progressed in kinetically controlled reactions.
Journal ArticleDOI
Computational analysis of the mechanism of chemical reactions in terms of reaction phases: hidden intermediates and hidden transition States.
Elfi Kraka,Dieter Cremer +1 more
TL;DR: URVA can show the mechanism of a reaction expressed in terms of reaction phases, revealing the sequence of chemical processes in the reaction complex and making it possible to determine those electronic factors that control the mechanism and energetics of the reaction.
Journal ArticleDOI
From Molecular Vibrations to Bonding, Chemical Reactions, and Reaction Mechanism
TL;DR: In this article, a unified approach to the study of reaction mechanism is discussed that is based extensively on the analysis of vibrational modes and that is aimed at detailed understanding of chemical reactions with the goal of controlling them.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Journal ArticleDOI
The influence of polarization functions on molecular orbital hydrogenation energies
P. C. Hariharan,John A. Pople +1 more
TL;DR: In this paper, a split-valence extended gaussian basis set was used to obtain the LCAO-MO-SCF energies of closed shell species with two non-hydrogen atoms.
Journal ArticleDOI
A fifth-order perturbation comparison of electron correlation theories
TL;DR: In this paper, a new augmented version of coupled-cluster theory, denoted as CCSD(T), is proposed to remedy some of the deficiencies of previous augmented coupledcluster models.
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