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A major topic of this blog has been the growing body of studies that demonstrate that dynamic effects can control reaction products (see these posts). Often these examples crop up with valley ridge inflection points. Another cause can be bispericyclic transition...
For the past twelve years, I have avoided posting on any of my own papers, but I will stoop to some shameless promotion to mention my latest paper,1 since it touches on some themes I have discussed in the past.Back in 2011, Iwamoto, et al. prepared the complex...
Selecting the appropriate density functional for ones molecular system at hand is often a very confounding problem, especially for non-expert or first-time users of computational chemistry. The DFT zoo is vast and confusing, and perhaps what makes the situation...

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The role of dispersion in understanding organic chemistry, both structure and reactivity, is truly coming into prominence (see for example this blog post for a compound whose stability is the result of dispersion). This has been driven in part by new computational...
A major topic of this blog has been the growing body of studies that demonstrate that dynamic effects can control reaction products (see these posts). Often these examples crop up with valley ridge inflection points. Another cause can be bispericyclic transition...
For the past twelve years, I have avoided posting on any of my own papers, but I will stoop to some shameless promotion to mention my latest paper,1 since it touches on some themes I have discussed in the past.Back in 2011, Iwamoto, et al. prepared the complex...

Latest posts linking here

Xue, X.-S.; Jamieson, C. S.; Garcia-Borrs, M.; Dong, X.; Yang, Z.; Houk, K. N., J. Am. Chem. Soc. 2019, 141, 1217Contributed by Steven BachrachReposted from Computational Organic Chemistry with permissionA major topic of this blog has been the growing body...
Bachrach, S. M., Chem. Commun. 2019, 55, 3650-3653Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionFor the past twelve years, I have avoided posting on any of my own papers, but I will stoop to some shameless promotion...
Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionSelecting the appropriate density functional for ones molecular system at hand is often a very confounding problem, especially for non-expert or first-time users of...