Ushering in Ab Initio Quantum Chemistry.

Hydroxynitrile lyases are versatile enzymes that enantiospecifically cope with cyanohydrins, important intermediates in the production of various agrochemicals or pharmaceuticals. We determined four atomic resolution crystal structures of hydroxynitrile lyase from Hevea brasiliensis: one native and three complexes with acetone, isopropyl alcohol, and thiocyanate. We observed distinct distance changes among the active site residues related to proton shifts upon substrate binding. The combined use of crystallography and ab initio quantum chemical calculations allowed the determination of the protonation states in the enzyme active site. We show that His(235) of the catalytic triad must be protonated in order for catalysis to proceed, and we could reproduce the cyanohydrin synthesis in ab initio calculations. We also found evidence for the considerable pK(a) shifts that had been hypothesized earlier. We envision that this knowledge can be used to enhance the catalytic properties and the stability of the enzyme for industrial production of enantiomerically pure cyanohydrins.

The following essay discusses liberal (arts) education from critical discourse analysis perspective. After a historical and philosophical introduction, three examples of liberal education discourse are discussed: 1) ‘liberal arts’ vs. ‘liberal education’, 2) ‘liberal arts’ and ‘neoliberal arts’ and 3) descriptions of liberal education at Wagner College in 1970 and 2013. The article concludes with a general reflection on liberal education in the current educational landscape and a tentative agenda for using the critical discourse analysis toolbox in further studies.

The SIGCSE Committee on Computing Education in the Liberal Arts seeks to identify distinctive needs of arts computing educators, and to suggest ways of addressing those needs. This session will be the initial presentation of the Committee's findings and recommendations, and a chance for the community to comment on the results prior to our final written report. The Committee found considerable variety among arts computing programs, but enough common features to consider liberal arts computing program to be a distinct category with needs that arise from its shared features. The arts computing community expressed a very strong desire for a permanent organization to support its members and represent its interests to the rest of the world. Conversely, we see evidence that the computing education community as a whole values arts computing perspectives and would benefit from a well-defined source for those perspectives. The Committee's main recommendation is therefore to establish a permanent arts computing organization that can serve both to support computing education in the arts and to represent that community in larger conversations.

This study aims to improve the efficiency of learning by analyzing program development plans and field practice effects through college students' field practice projects in culture and arts education with the community based on the subject of ‘Understanding and Practicing Fields of Culture and Arts Education’ in liberal arts education at universities. It aims to elevate The subjects of the study were six students who took the liberal arts course of ‘Understanding and Practice in the Field of Culture and Arts Education’ at a four-year university located in S city. Class operation was conducted for 15 weeks, understanding and exploring the field of cultural arts education, preparation and planning for field practice, and field practice project. As for the research method, qualitative research was conducted through individual interviews and focus group interviews (FGI). As a result of the study, first, it confirmed that self-confidence was improved through the application of programs for field practice and case analysis in cultural arts education with the local community. Second, through cultural arts education field practice project activities, the study confirmed that students found their identity in the process of interaction and developed character. Third, it served as an opportunity to imprint the importance of arts and culture education, and helped them to have a vision for career and employment decision-making in the field of culture and arts education. The implication of this study is that college students were motivated to practice cultivating their character and instilling confidence in the development of cultural and arts programs. In addition, awareness of cultural arts education with the local community as a liberal arts education has increased, and interest in career and employment in the field of cultural arts education has increased. Therefore, it is considered that ‘understanding and practice of cultural arts education field’ in cultural arts education with the local community will be helpful as basic data for operating job competency liberal arts courses.

Redefining liberal arts education in the twenty-first century

Liberal Arts at the Brink

Adsorption of polyacrylic acid on aluminium oxide: DRIFT spectroscopy and ab initio calculations

Traditionally, the liberal arts are those subjects or skills that were thought, in ancient times, to be essential for a free person, i.e. a citizen, to know in order to take an active part in civic life, and thus become a virtuous, knowledgeable, and articulate person. What constituted the liberal arts evolved, from a core of grammar, rhetoric and logic (called the trivium), to include 4 more subjects (the quadrivium), namely, arithmetic, geometry, music, and astronomy (Schneider, 2004). Interestingly, 3 of 4 of these subjects in the quadrivium would now be considered to be part of the sciences. In the Renaissance, history, languages (Greek and Latin), moral philosophy (ethics), and poetry featured strongly, whereas in our modern times, a liberal arts education is thought to focus on literature, languages, philosophy, history, mathematics, psychology, and science (Scott, 2006). (Abstract taken from first paragraph of document)

The article presents the case study of Wagner College curriculum as an example of paradoxical transformation within contemporary liberal education. The Wagner Plan for Practical Liberal Arts is an important example of overcoming the traditional liberal/vocational distinction in higher education, that has been increasingly challenged by both the economic condition of colleges and wider changes in skills required by the workforce of developed countries. The Wagner College case is not widely acknowledged, yet it may be important for European liberal education institutions. Even though they are mostly public colleges/programs, they operate in a context that has become increasingly similar to that which Wagner College was facing in the early 1990s. Calls for more liberal education go against governmental expectations, study choices and disciplinary traditions of institutions. Wagner buildson the triple assumption that learning is really practical, that higher education can have a practical impact on a local community and that broad interdisciplinary knowledge is even more useful preparation for a future career. Such claims, even though controversial, fit well with the pragmatic consensus in American “pragmatic consensus” that strengthened around liberal arts in last three decades. For Eastern European liberal education, which is a growing field, Wagner provides an interesting example of holistic educational vision that was implemented with relatively limited resources. Apart from administrators, this study may also be of interest to teachers and students who consider the traditional academic setting due to be revamped, even in liberal education programs. Any strategy of development of liberal education in Eastern Europe require scaling up and making it more relevant for major stakeholders (as happened in the Netherlands and is now taking place in the UK), as well as overcoming the neoliberal pressures and academic reluctance. The Wagner case example may spark much needed discussionon how to accomplish it without losing our soul. Eastern Europe, civic engagement, liberal education, liberal arts education, pragmatism, higher education, practical liberal arts.

Molecular structures and conformational compositions of 2-chlorobutane and 2-bromobutane; an investigation using gas-phase electron-diffraction data and ab initio molecular orbital calculations

The reaction energy profile for H2 + OH → H + H2O was computed using HF, MP2, MP4, QCISD, G1, G2, and G2MP2 ab initio methods. In addition, the B3LYP, B3P86, B3PW91, BLYP, BP291, and SVWN density functional theory (DFT) methods were also used. All the ab initio methods, with the exception of the G series, produced much higher activation barriers and heats of reaction than the experimental values. On the other hand, the DFT methods produced negative forward and reverse barriers which were too low, with the exception of the hybrid DFT methods. The G2 ab initio method generated energies which deviated from the experimental values by ∼ 1 kcal/mol and therefore should be considered a very accurate computational method. The hybrid DFT methods produced positive forward reaction barriers with energies that were 2–4 kcal/mol lower than the experimental values. The geometries of the transition state and energies computed by the ab initio and DFT methods were compared. These results suggest that, in the hybrid exchange functional, the portion of the Slater exchange term should be increased. This may be the reason why the computed energies were too low. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 639–644, 1997

The microwave spectrum of 2-chloroacetamide (ClCH2CONH2) has been investigated at room temperature in the 19-80 spectral range. Spectra of the 35ClCH2CONH2 and 37ClCH2CONH2 isotopomers of one conformer, which has a symmetry plane (Cs symmetry), were assigned. The amide group is planar, and an intramolecular hydrogen bond is formed between the chlorine atom and the nearest hydrogen atom of the amide group. The ground vibrational state, six vibrationally excited states of the torsional vibration about the CC bond, as well as the first excited state of the lowest bending mode were assigned for the 35ClCH2CONH2 isotopomer, whereas the ground vibrational state of 37ClCH2CONH2 was assigned. The CC torsional fundamental vibration has a frequency of 62(10) cm(-1), and the bending vibration has a frequency of 204(30) cm(-1). The rotational constants of the ground and of the six excited states of the CC torsion were fitted to the potential function Vz = 16.1(<z4> + 2.3<z2>) cm(-1), where z is a dimensionless parameter. This function indicates that the equilibrium conformation has Cs symmetry. Rough values of the chlorine nuclear quadrupole coupling constants were derived as chi(aa) = -47.62(52) and chi(bb) = 8.22(66) MHz for the 35Cl nucleus and chi(aa) = -34.6(10) and chi(bb) = 6.2(11) MHz for the 37Cl nucleus. Ab initio and density functional theory quantum chemical calculations have been performed at several levels of theory to evaluate the equilibrium geometry of this compound. The density functional theory calculations at the B3LYP/6-311++G(3df,2pd) and B3LYP/cc-pVTZ levels of theory as well as ab initio calculations at the MP2(F)/cc-pVTZ level predict correct lowest-energy conformation for the molecule, whereas the ab initio calculations at the QCISD(FC)/6-311G(d) and MP2(F)/6-311++G(d,p) levels predict an incorrect equilibrium conformation.

Reviewed by: Liberal Arts at the Brink Patrick E. Connelly (bio) Victor E. Ferrall Jr. (2011). Liberal Arts at the Brink. Cambridge: Harvard University Press. 167 pages. ISBN 978-0-674-04972-7. $25.95. While liberal arts colleges account for only 2 percent of the total college enrollment in the United States, the image of the liberal arts campus is now synonymous with higher education as a whole. College is imagined as the student wandering a bucolic campus, learning from dedicated teachers, and experiencing residential living—all hallmarks of a liberal arts college. Yet education at liberal arts colleges is under attack. Most institutions face increasing competition for a limited pool of students, operate with undersized endowments, live with the financial drain of facility- and teaching-heavy environs, and exist with confusion over what defines the liberal arts. Put simply, liberal arts institutions face enormous challenges. Victor Ferrall Jr.’s book Liberal Arts at the Brink examines the obstacles facing liberal arts colleges today, as well as the role they play in U.S. society. Ferrall’s thesis is simple: liberal arts colleges are worth saving. In his words, “Society needs well and broadly educated citizens. . . . Liberal arts colleges, while not the only vehicles for producing liberally educated citizens are among the best” (16). Using the 2009 U.S. News and World Report list of the “Best Liberal Arts Colleges,” Ferrall looks at 225 private liberal arts colleges divided into four tiers based on ranking. Examining these institutions, Ferrall identifies a number of challenges faced universally by liberal arts colleges, including a failed budget model, decreased demand for a liberal arts education, increased competition among peer institutions for the same students, curriculum design, and an inability to develop cooperative strategies. Using specific examples from liberal arts colleges as well as data from 225 liberal arts colleges compiled from the Department of Education’s National Center for Education Statistics, he looks at internal and external barriers to the [End Page 527] long-term success of liberal arts colleges. These barriers include limited finances, the increasing vocationalization of the undergraduate education, and the obstacle of infusing an understanding of the goals and mission of the liberal arts education into societal discourse. Ferrall paints a picture of David versus Goliath, with liberal arts colleges fighting for their survival against the behemoth that research universities have become, as well as the rapid rise of for-profit colleges in the United States. What becomes apparent in Ferrall’s discussion is that research institutions and for-profit colleges would benefit from becoming more liberal-arts-like in their culture and structure. Ferrall defines liberal arts in two distinct ways, as an institution and as an ideal. For most people in the United States, the liberal arts is viewed as a small, residential college with caring faculty and staff who are committed to teaching over research and educating the whole student (18). Yet the liberal arts as an ideal is larger, and Ferrall challenges his reader to look at the core concepts of the liberal arts: a sense of intimacy in education, a community where learning is a value in and of itself, where curiosity, creativity, and questioning are celebrated. These are the concepts that make the liberal arts so important to a democratic society. While Ferrall’s focus is on the liberal arts, many of his critiques of the role of teaching, tenure, publication, and the goals of education are universal and can be broadly applied across higher education. Is the goal of higher education to prepare students for a singular job, or is it to help students acquire the core knowledge and skills allowing them success no matter their life path? Ferrall passionately argues, “Learning is of value in and of itself, without regard to whether it is directly linked to a marketable skill” (18). While Ferrall does a good job discussing the importance of academic faculty to the liberal arts, he ignores the role played by other college personnel. Today’s liberal arts colleges have vibrant out-of-class curricula that enhance student learning and support the core tenets of the liberal arts. By not discussing the role played by other areas within...

In a volume about integrating leadership into the liberal arts, this chapter thinks otherwise. It agrees with the other contributions to this volume that an education in the liberal arts is critical for meeting the leadership challenges of today’s world. However, it diverges from the mainstream in two respects: first, it portrays education in the liberal arts less as an academic venture and more akin to the development of the ability to respond to opportunities in a creative and moral manner; second, it asserts that, contrary to preconceptions and stereotypes, studying management, as a discipline of thinking and action, is central to realizing the ancient promise of leadership, which is the liberal arts as a practical wisdom aimed at doing good things in the world.

Liberal arts educationLiberal arts education emphasizes student-oriented teaching and learning, placing a high value on close relationships between faculty and students. This interactive teaching and learning mode plays a significant role in facilitating whole-person educationwhole-person education. However, given the unprecedented COVID-19 pandemic, the higher education sector has been forced to adopt online teaching and learningonline teaching and learning, which typically reduce the effectiveness of personal interactions, thus potentially bringing difficulties especially in liberal arts education. This chapter aims to examine how liberal arts colleges and liberal arts programs within large comprehensive/research universities in Asia innovate student learning experiences when the study mode shifts from face-to-face mode to online. On the basis of the comparative analyses of selected liberal arts institutions and literature review about the implementation on innovating education, the chapter explores how these institutions have adopted innovationsinnovations to enhance student learning experience but still maintain the liberal arts education tradition. While the return of face-to-face learning and teaching is highly anticipated, the values of online teaching and learning still need to be reimagined and reinterpreted.