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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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...
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
A correlation-energy formula due to Colle and Salvetti [Theor. Chim. Acta 37, 329 (1975)], in which the correlation energy density is expressed in terms of the electron density ...
Global cancer statistics 2018: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries
Abstract This article provides a status report on the global burden of cancer worldwide using the GLOBOCAN 2018 estimates of cancer incidence and mortality produced by the Inter...
Projector augmented-wave method
An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural wa...
Preferred reporting items for systematic reviews and meta-analyses: the PRISMA statement
David Moher and colleagues introduce PRISMA, an update of the QUOROM guidelines for reporting systematic reviews and meta-analyses
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...
Fitting Linear Mixed-Effects Models Using<b>lme4</b>
Maximum likelihood or restricted maximum likelihood (REML) estimates of the parameters in linear mixed-effects models can be determined using the lmer function in the lme4 packa...
Using multivariate statistics
In this Section: 1. Brief Table of Contents 2. Full Table of Contents 1. BRIEF TABLE OF CONTENTS Chapter 1 Introduction Chapter 2 A Guide to Statistical Techniques: Using the Bo...