Our research scientists are constantly developing new ideas and producing publications. Read on to learn about some of their most recent significant papers.

Spectra and Chirality

P. J. Stephens, D. M. McCann, J. R. Cheeseman, M. J. Frisch, "The determination of the absolute configurations of chiral molecules using ab initio time-dependent density functional theory calculations of optical rotation: How reliable are absolute configurations obtained for molecules with small rotations?" Chirality, 17 (2005) S52-S64.

K. B. Wiberg, Y. Wang, P. Vaccaro, J. R. Cheeseman, G. Trucks, M. J. Frisch, "Optical Activity of 1-Butene, Butane, and related hydrocarbons", Journal of Physical Chemistry A, 108 (2004) 32-38.

P. J. Stephens, D. M. McCann, F. J. Devlin, J. R. Cheeseman, M. J. Frisch, "Determination of the absolute configuration of [3₂](1,4) barrelenophanecarbonitrile using concerted time-dependent density functional theory calculations of optical rotation and electronic circular dichroism", Journal of the Amer. Chem. Soc., 126 (2004) 7514-7521.

P. J. Stephens, D. M. McCann, E. Butkus, S. Stoncius, J. R. Cheeseman, M. J. Frisch, "Determination of absolute configuration using concerted ab initio DFT calculations of electronic circular dichroism and optical rotation: Bicyclo[3.3.1]nonane diones", Journal of Organic Chemistry, 69 (2004) 1948-1958.

Anharmonic Frequencies

V. Barone, J. Chem. Phys. 120, 3059 (2004).

V. Barone, J. Chem. Phys. 122, 014108 (2005).

Basis Sets

G. A. Petersson, S. Zhong, J. A. Montgomery, Jr,. M. J. Frisch, "On the optimization of Gaussian basis sets", J. Chem. Phys., 118 (2003) 1101.

A. J. Austin, M. J. Frisch, J. A. Montgomery, Jr., G. A Petersson, "An overlap criterion for selection of core orbitals", Theor. Chem. Acc., 107 (2002) 180.

CBS Methods

J. A. Montgomery, Jr., M. J. Frisch, J. W. Ochterski, G. A. Petersson, "A complete basis set model chemistry VII: Use of the minimum population localization method", J. Chem. Phys., 112 (2000) 6532.

PCM Models

G. Scalmani, V. Barone, K. N. Kudin, C. S. Pomelli, G. E. Scuseria, M. J. Frisch, "Achieving linear scaling computational cost for the polarizable continuum model of solvation", Theor. Chem. Acc., 111 (2004) 90-100.

ONIOM Method and Applications

Cross, J.B., Vreven, T., Meroueh, S.O., Mobashery, S., Schlegel, H.B., "Computational Investigation of Irreversible Inactivation of the Zinc-Dependent Protease Carboxypeptidase A", J. Phys. Chem. B, (2005).

Vreven, T., Morokuma, K., "Investigation of the S0 -> S1 Excitation in Bacteriorhodopsin with the ONIOM(MO:MM) Hybrid Method" Theoretical Chemistry Accounts, 109 (2003) 125-132.

Vreven, T., Morokuma, K., Farkas, Ö., Schlegel, H.B., Frisch, M.J., "Geometry Optimization with QM/MM, ONIOM, and Other Combined Methods. I. Microiterations and Constraints" Journal of Computational Chemistry, 24 (2003) 760-769.