Publications: 2024
456. Bach, R. D.; Schlegel, H. B.; The Mechanism
of the Sharpless Epoxidation Reaction. A DFT Study. J. Phys. Chem. A 2024, 128, 2072−2091 (https://doi.org/10.1021/acs.jpca.3c08476)
457. Iyengar, S. S.; Schlegel, H. B.; Sumner, I.;
Li, J.; Rare Events Sampling Methods for Quantum and Classical ab initio Molecular Dynamics. J. Phys. Chem. A 2024, 128, 5386-5397 (https://doi.org/10.1021/acs.jpca.3c07385)
458. Durden, A. S.; Schlegel, H. B.; Reducing the
Cost of TD-CI Simulations of Strong Field Ionization. J. Phys. Chem. A 2024, 128, 7440-7450 (https://doi.org/10.1021/acs.jpca.4c01732)
459. Durden, A. S.; Caricato, M.; Schlegel, H. B.;
Structures, energies and vibrational frequencies of the X and A states of
haloacetylene cations, HCCX+ (X = F, Cl, Br, I). Int. J. Mass Spectrom. 2024, 505, 117313 (https://doi.org/10.1016/j.ijms.2024.117313)
(https://chemrxiv.org/engage/chemrxiv/article-details/66a5404b5101a2ffa8422874)
460. Nguyen, H. M.; Alom, N. E.; Rani, N.;
Schlegel, H. B.; Highly Stereoselective Synthesis of a-Glycosylated
Carboxylic Acids by Phenanthroline Catalysis. Org. Chem. Frontiers 2024
(15 pgs) (https://doi:org/10.1039/d4qo00710g)
461. Blum, V.; + 50 co-authors. Roadmap on methods
and software for electronic structure based simulations in chemistry and
materials. Electron. Struct. 2024, 6 042501 (60 pgs) (https://doi.org/10.1088/2516-1075/ad48ec)
462. Ramakrishna, B. S.; Rani, N.; Xu, H.; Alan-Lee,
C.; Schlegel, H. B.; Nguyen, H. M.; Why Is Thiol Unexpectedly Less Reactive But
More Selective Than Alcohol? Mechanistic Insight into Phenanthroline-Catalyzed
1,2-cis O- and S-Furanosylations. Org.Biomol.
Chem. 2024, (https://doi.org/10.1039/d4ob01593b)