University of Colorado Colorado Springs

About: University of Colorado Colorado Springs is a education organization based out in Colorado Springs, Colorado, United States. It is known for research contribution in the topics: Population & Poison control. The organization has 6664 authors who have published 10872 publications receiving 323416 citations. The organization is also known as: UCCS & University of Colorado at Colorado Springs.

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters.

Abstract: Modern semiempirical methods are of sufficient accuracy when used in the modeling of molecules of the same type as used as reference data in the parameterization. Outside that subset, however, there is an abundance of evidence that these methods are of very limited utility. In an attempt to expand the range of applicability, a new method called PM7 has been developed. PM7 was parameterized using experimental and high-level ab initio reference data, augmented by a new type of reference data intended to better define the structure of parameter space. The resulting method was tested by modeling crystal structures and heats of formation of solids. Two changes were made to the set of approximations: a modification was made to improve the description of noncovalent interactions, and two minor errors in the NDDO formalism were rectified. Average unsigned errors (AUEs) in geometry and ΔHf for PM7 were reduced relative to PM6; for simple gas-phase organic systems, the AUE in bond lengths decreased by about 5 % and the AUE in ΔHf decreased by about 10 %; for organic solids, the AUE in ΔHf dropped by 60 % and the reduction was 33.3 % for geometries. A two-step process (PM7-TS) for calculating the heights of activation barriers has been developed. Using PM7-TS, the AUE in the barrier heights for simple organic reactions was decreased from values of 12.6 kcal/mol-1 in PM6 and 10.8 kcal/mol-1 in PM7 to 3.8 kcal/mol-1. The origins of the errors in NDDO methods have been examined, and were found to be attributable to inadequate and inaccurate reference data. This conclusion provides insight into how these methods can be improved.

Evidence for terror management theory II: The effects of mortality salience on reactions to those who threaten or bolster the cultural worldview.

Abstract: Three experiments were conducted to test the hypothesis, derived from terror management theory, that reminding people of their mortality increases attraction to those who consensually validate their beliefs and decreases attraction to those who threaten their beliefs. In Study 1, subjects with a Christian religious background were asked to form impressions of Christian and Jewish target persons. Before doing so, mortality was made salient to half of the subjects. In support of predictions, mortality salience led to more positive evaluations of the in-group member (the Christian) and more negative evaluations of the out-group member (the Jew). In Study 2, mortality salience led to especially negative evaluations of an attitudinally dissimilar other, but only among subjects high in authoritarianism. In Study 3, mortality salience led to especially positive reactions to someone who directly praised subjects' cultural worldviews and especially negative reactions to someone who criticized them. The implications of these findings for understanding in-group favoritism, prejudice, and intolerance of deviance are discussed.

Terror Management Theory of Self-Esteem and Cultural Worldviews: Empirical Assessments and Conceptual Refinements

Abstract: Publisher Summary This chapter proposes that the potential for abject terror created by the awareness of the inevitability of death in an animal instinctively programmed for self-preservation and continued experience lies at the root of a great deal of human motivation and behavior. This chapter presents the results of a substantial body of research that attests to the broad influence of the problem of death on human social behavior and illuminates the processes through which concerns about mortality exert their influence. The chapter overviews the primary assumptions and propositions of terror management theory and a description of the initial research conducted to test the theory. It presents a detailed consideration of more recent research that establishes the convergent and discriminant validity of the mortality salience treatment and the robustness of its effects through the use of alternative mortality salience treatments and comparison treatments, and replications by other researchers; it extends the range of interpersonal behaviors that are demonstrably influenced by terror management concerns. Moreover, it demonstrates the interaction of mortality salience with other theoretically relevant situational and dispositional variables, and provides an account of the cognitive processes through which mortality salience produces its effects. Finally, this chapter discusses the relation of terror management motives to other psychological motives and gives a consideration of issues requiring further investigation.