Density-functional thermochemistry. III. The role of exact exchange
Despite the remarkable thermochemical accuracy of Kohn–Sham density-functional theories with gradient corrections for exchange-correlation [see, for example, A. D. Becke, J. Che...
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441 publications
Cutoff criteria for fit indexes in covariance structure analysis: Conventional criteria versus new alternatives
This article examines the adequacy of the "rules of thumb" conventional cutoff criteria and several new alternatives for various fit indexes used to evaluate model fit in practi...
From ultrasoft pseudopotentials to the projector augmented-wave method
The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energ...
Comparison of simple potential functions for simulating liquid water
Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for t...
Self-determination theory and the facilitation of intrinsic motivation, social development, and well-being.
Human beings can be proactive and engaged or, alternatively, passive and alienated, largely as a function of the social conditions in which they develop and function. Accordingl...
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
Generalized gradient approximations (GGA’s) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang...
GRADE: an emerging consensus on rating quality of evidence and strength of recommendations
Guidelines are inconsistent in how they rate the quality of evidence and the strength of recommendations. This article explores the advantages of the GRADE system, which is incr...
Development and testing of a general amber force field
Abstract We describe here a general Amber force field (GAFF) for organic molecules. GAFF is designed to be compatible with existing Amber force fields for proteins and nucleic a...
Wireless communications principles and practice
From the Publisher: The indispensable guide to wireless communicationsnow fully revised and updated! Wireless Communications: Principles and Practice, Second Edition is the...
A new mixing of Hartree–Fock and local density-functional theories
Previous attempts to combine Hartree–Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of th...