Rationale for the acidity of Meldrum's acid. Consistent relation of C-H acidities to the properties of localized reactive orbitalNAKAMURA, Satoshi; HIRAO, Hajime; OHWADA, Tomohiko et al.Journal of organic chemistry. 2004, Vol 69, Num 13, pp 4309-4316, issn 0022-3263, 8 p.Article

Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450HIRAO, Hajime; KUMAR, Devesh; THIEL, Walter et al.Journal of the American Chemical Society. 2005, Vol 127, Num 37, pp 13007-13018, issn 0002-7863, 12 p.Article

Transition-state optimization by the free energy gradient method : Application to aqueous-phase Menshutkin reaction between ammonia and methyl chlorideHIRAO, Hajime; NAGAE, Yukihiko; NAGAOKA, Masataka et al.Chemical physics letters. 2001, Vol 348, Num 3-4, pp 350-356, issn 0009-2614Article

Electrochemical Properties of Phenols and Quinones in Organic Solvents are Strongly Influenced by Hydrogen-Bonding with WaterTESSENSOHN, Malcolm E; HIRAO, Hajime; WEBSTER, Richard D et al.Journal of physical chemistry. C. 2013, Vol 117, Num 2, pp 1081-1090, issn 1932-7447, 10 p.Article

Guanine binding to gold nanoparticles through nonbonding interactionsXI ZHANG; SUN, Chang Q; HIRAO, Hajime et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 44, pp 19284-19292, issn 1463-9076, 9 p.Article

Theoretical analysis of lewis basicity based on local electron-donating ability. Origin of basic strength of cyclic aminesOHWADA, Tomohiko; HIRAO, Hajime; OGAWA, Atsushi et al.Journal of organic chemistry. 2004, Vol 69, Num 22, pp 7486-7494, issn 0022-3263, 9 p.Article

Gauging the relative oxidative powers of compound I, ferric-hydroperoxide, and the ferric-hydrogen peroxide species of cytochrome P450 toward C-H hydroxylation of a radical clock substrateDERAT, Etienne; KUMAR, Devesh; HIRAO, Hajime et al.Journal of the American Chemical Society. 2006, Vol 128, Num 2, pp 473-484, issn 0002-7863, 12 p.Article

Two-state reactivity in alkane hydroxylation by non-heme iron-oxo complexesHIRAO, Hajime; KUMAR, Devesh; QUE, Lawrence et al.Journal of the American Chemical Society. 2006, Vol 128, Num 26, pp 8590-8606, issn 0002-7863, 17 p.Article

Theoretical investigation of C-H hydroxylation by (N4Py)Fe^IV=O² : An oxidant more powerful than P450?KUMAR, Devesh; HIRAO, Hajime; QUE, Lawrence JR et al.Journal of the American Chemical Society. 2005, Vol 127, Num 22, pp 8026-8027, issn 0002-7863, 2 p.Article

First-principles modeling of C₆₀―Cr―graphene nanostructures for supporting metal clustersLE, Hung M; HIRAO, Hajime; KAWAZOE, Yoshiyuki et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 44, pp 19395-19404, issn 1463-9076, 10 p.Article

Proton-shuffle mechanism of O-O activation for formation of a high-valent oxo-iron species of bleomycinKUMAR, Devesh; HIRAO, Hajime; SHAIK, Sason et al.Journal of the American Chemical Society. 2006, Vol 128, Num 50, pp 16148-16158, issn 0002-7863, 11 p.Article

Computational Studies of Bacterial Resistance to β-Lactam Antibiotics: Mechanism of Covalent Inhibition of the Penicillin-Binding Protein 2a (PBP2a)HOA MY, Nguyen; HIRAO, Hajime; UNG VAN, Dang et al.Journal of chemical information and modeling. 2011, Vol 51, Num 12, pp 3226-3234, issn 1549-9596, 9 p.Article

Overcoming hERG issues for brain-penetrating cathepsin S inhibitors: 2-Cyanopyrimidines. Part 2IRIE, Osamu; KOSAKA, Takatoshi; HITOMI, Yuko et al.Bioorganic & medicinal chemistry letters (Print). 2008, Vol 18, Num 19, pp 5280-5284, issn 0960-894X, 5 p.Article

Discovery of Orally Bioavailable Cathepsin S Inhibitors for the Reversal of Neuropathic PainIRIE, Osamu; KOSAKA, Takatoshi; IWASAKI, Genji et al.Journal of medicinal chemistry (Print). 2008, Vol 51, Num 18, pp 5502-5505, issn 0022-2623, 4 p.Article

QM/MM Modeling of Environmental Effects on Electronic Transitions of the FMO ComplexJUNKUO GAO; SHI, Wu-Jun; JUN YE et al.The Journal of physical chemistry. B. 2013, Vol 117, Num 13, pp 3488-3495, issn 1520-6106, 8 p.Article

4-Amino-2-cyanopyrimidines : Novel scaffold for nonpeptidic cathepsin S inhibitorsIRIE, Osamu; YOKOKAWA, Fumiaki; GUNJI, Hiroki et al.Bioorganic & medicinal chemistry letters (Print). 2008, Vol 18, Num 16, pp 4642-4646, issn 0960-894X, 5 p.Article