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View the most read articles from the Journal of Chemical Theory and Computation

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

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