Top 10 Most Read Articles for Q3 2011 for Journal of Chemical Theory and Computation

Early Experiences with Computational Quantum Chemistry
Russell M. Pitzer
DOI: 10.1021/ct200335x

Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms
Satoshi Maeda and Keiji Morokuma
DOI: 10.1021/ct200290m

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
Jan Řezáč, Kevin E. Riley, and Pavel Hobza
DOI: 10.1021/ct2002946

A Failure of DFT Is Not Necessarily a DFT Failure-Performance Dependencies on Model System Choices
Heiko Jacobsen
DOI: 10.1021/ct200476u

Generalized Hartree-Fock Description of Molecular Dissociation
Carlos A. Jiménez-Hoyos, Thomas M. Henderson, and Gustavo E. Scuseria
DOI: 10.1021/ct200345a

Size-Dependent Phase Changes in Water Clusters
Toshihiro Kaneko, Takuma Akimoto, Kenji Yasuoka, Ayori Mitsutake, and Xiao Cheng Zeng
DOI: 10.1021/ct200458m

How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States?
Xuefei Xu, I. M. Alecu, and Donald G. Truhlar
DOI: 10.1021/ct2001057

Comparison of Methods to Obtain Force-Field Parameters for Metal Sites
LiHong Hu and Ulf Ryde
DOI: 10.1021/ct100725a

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions
Ewa Papajak, Jingjing Zheng, Xuefei Xu, Hannah R. Leverentz, and Donald G. Truhlar
DOI: 10.1021/ct200106a

Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions
Kanchana S. Thanthiriwatte, Edward G. Hohenstein, Lori A. Burns, and C. David Sherrill
DOI: 10.1021/ct100469b