Reliable and practical computational description of molecular crystal polymorphs

Reliable prediction of the polymorphic energy landscape of a molecular crystal would yield profound insight into drug development in terms of the existence and likelihood of late-appearing polymorphs. However, the computational prediction of molecular crystal polymorphs is highly challenging due to the high dimensionality of conformational and crystallographic space accompanied by the need for relative free energies to within 1 kJ/mol per molecule. In this study, we combine the most successful crystal structure sampling strategy with the most successful first-principles energy ranking strategy of the latest blind test of organic crystal structure prediction methods. Specifically, we present a hierarchical energy ranking approach intended for the refinement of relative stabilities in the final stage of a crystal structure prediction procedure. Such a combined approach provides excellent stability rankings for all studied systems and can be applied to molecular crystals of pharmaceutical importance

Expanding crystal structure prediction to larger and more flexible molecules of pharmaceutical interest

The use of Crystal Structure Prediction (CSP) studies in the pharmaceutical industry is currently limited by computational cost, which scales badly with molecular size and flexibility. This thesis seeks to develop new methods that would allow to perform CSP studies on larger, more flexible pharmaceutical-like molecules. First, a full CSP workflow was successfully used to predict the crystal structure of a large flexible molecule for the 6th Blind Test and in a joint computational-experimental study of the antihelminthic drug mebendazole. These CSP studies were integrated with three previously published computational analyses of flexible pharmaceuticals and used to benchmark the development of new methods. Successively, knowledge-based conformational information retrieved from the Cambridge Structural Database (CSD) was used to facilitate the generation of candidate crystal structures of these five molecules. Millions of crystal structures were generated at a reduced computational cost, but with an equally effective coverage of the conformational search space, compared to the original CSP efforts. The importance of treating conformational flexibility when optimising search-generated crystal structures was then assessed. This led to using dispersion-corrected density functional tight-binding (DFTB-D) as an intermediate step to minimise all intra- and intermolecular degrees of freedom of several thousands of search-generated crystal structures. DFTB-D reduced the cost of the final lattice energy evaluations by providing better starting points, and results of similar quality to the original CSP studies were obtained after optimising only the intermolecular interactions with a higher quality wave-function. Finally, a CSD survey was performed to determine thresholds that can discriminate the great majority of polymorphs from duplicate determinations. These thresholds and comparison methods were implemented in a Python programme that can be used in CSP studies to perform clustering and to interpret the results more effectively. The prospects for expanding the use of CSP to pharmaceutical development are discussed

The Russian Empire, Slaving and Liberation, 1480–1725

The monograph realigns political culture and countermeasures against slave raids, which rose during the breakup of the Golden Horde. By physical defense of the open steppe border and embracing the New Israel symbolism (exodus from slavery in Egypt/among the Tatars), Muscovites found a defensive model to expand the empire. Recent debates on slaving are introduced to Russian and imperial history, while challenging entrenched perceptions of Muscovy

Japan’s foreign policy towards India : a neoclassical realist analysis of the policymaking process

This thesis analyses the formation of Japanese foreign policy through the case study of relations with India. The study concentrates on three streams of Japanese diplomacy; namely economic relations, nuclear policy and security issues through the theoretical framework of neoclassical realism (NCR). This approach, considered the ‘third generation’ of the mainstream paradigm, utilises neo-realism’s focus on structural factors and ultimately places primacy on systemic forces. Yet NCR seeks a more nuanced appraisal of foreign policy and incorporates internal structures into analysis. The dissertation argues that structural factors including India’s economic growth, the rise of China and facilitation provided by the US, initiated interest in India and continues to shape the development of policy. ‘China-hedging’ does not provide the only rationale. Furthermore, whilst structure is vital, with differing influential weight dependent on policy, it is unable alone to explain the exact nature and timing of policy decisions. In order to achieve this, the domestic ‘black box’ needs to be explored through analysis of unit-level variables such as policymakers’ perceptions, business interests, public opinion and norms. Elites in Japan have been particularly slow to appreciate India’s strategic worth despite favourable environmental conditions. The business community is noted as an important influence but whilst public opinion plays a minimal role overall, the prevalence of norms is able to dictate how policy is framed. The scope of the research project is confined to approximately the past two decades, though attention is given to historical relations to place contemporary analysis in context. Empirical data was sourced from academic, government and media outlets in addition to extensive interview fieldwork in Tokyo, Delhi, London and Washington DC. This thesis contributes to a nascent literature on an increasingly important area of not only Japan’s diplomacy but the regional dynamics of region no scholar of international relations can ignore

Bowdoin Orient v.112, no.1-25 (1982-1983)

https://digitalcommons.bowdoin.edu/bowdoinorient-1980s/1003/thumbnail.jp

The Russian Empire, Slaving and Liberation, 1480–1725

The monograph realigns political culture and countermeasures against slave raids, which rose during the breakup of the Golden Horde. By physical defense of the open steppe border and embracing the New Israel symbolism (exodus from slavery in Egypt/among the Tatars), Muscovites found a defensive model to expand the empire. Recent debates on slaving are introduced to Russian and imperial history, while challenging entrenched perceptions of Muscovy

Why We Fought : America\u27s Wars in Film and History

Film moves audiences like no other medium; both documentaries and feature films are especially remarkable for their ability to influence viewers. Best-selling author James Brady remarked that he joined the Marines to fight in Korea after seeing a John Wayne film, demonstrating how a motion picture can change the course of a human life—in this case, launching the career of a major historian and novelist. In Why We Fought: America’s Wars in Film and History, editors Peter C. Rollins and John E. O’Connor explore the complexities of war films, describing the ways in which such productions interpret history and illuminate American values, politics, and culture. This comprehensive volume covers representations of war in film from the American Revolution in the 18th century to today’s global War on Terror. The contributors examine iconic battle films such as The Big Parade (1925), All Quiet on the Western Front (1930), From Here to Eternity (1953), and Platoon (1986), considering them as historical artifacts. The authors explain how film shapes our cultural understanding of military conflicts, analyzing how war is depicted on television programs, through news media outlets, and in fictional and factual texts. With several essays examining the events of September 11, 2001, and their aftermath, the book has a timely relevance concerning the country’s current military conflicts. Jeff Chown examines controversial documentary films about the Iraq War, while Stacy Takacs considers Jessica Lynch and American gender issues in a post-9/11 world, and James Kendrick explores the political messages and aesthetic implications of United 93. From filmmakers who reshaped our understanding of the history of the Alamo, to Ken Burns’s popular series on the Civil War, to the uses of film and media in understanding the Vietnam conflict, Why We Fought offers a balanced outlook— one of the book’s editors was a combat officer in the United States Marines, the other an antiwar activist—on the conflicts that have become touchstones of American history. As Air Force veteran and film scholar Robert Fyne notes in the foreword, American war films mirror a nation’s past and offer tangible evidence of the ways millions of Americans have become devoted, as was General MacArthur, to “Duty, honor, and country.” Why We Fought chronicles how, for more than half a century, war films have shaped our nation’s consciousness. Peter C. Rollins is Regents Professor Emeritus of English and American Film Studies at Oklahoma State University and is former editor of the journal Film & History. He is the coeditor of numerous books, including Hollywood’s Indian: The Portrayal of the Native American in Film. John E. O’Connor is professor emeritus of the Federated Department of History at New Jersey Institute of Technology and Rutgers University. He is also a founding editor of Film & History and the coeditor of several books. “Why We Fought is not only a thoughtful reading of war films and history, but it is a significant contribution to scholarship. Understanding why we fight is more relevant today than ever before since Americans continue to explore their national identity, their country, and themselves.”—Michael K. Schoenecke, coeditor of All-Stars and Movie Stars: Sports in Film and History Although it is sometimes waged for selfish and extraneous ends, warfare is fundamental to developing human cultures. Regardless of its end, warfare continues to be depicted in documentaries and analyzed more in the imagination than on the battlefield. Battles that are re-created on the stage and silver screen depict the motivations, actual experiences, and consequences of combat. . . . This penetrating collection of essays by two of the best editors of history and film looks deeply into movies\u27 interpretations of why we have fought and examines the ways in which war has been presented to us. --Ray B. Browne, Professor of Popular Culture, Emeritus, Bowling Green State University Peter C. Rollins and John E. O\u27Connor have compiled a historically sound, inclusive, and diverse, interdisciplinary portrait of American wars in film. Each essay has its own bibliography, and the ending filmography is nothing short of superb. Technically and conceptually, this book is, perhaps, the most powerful of its kind produced to date, and it will doubtlessly be lauded as a breakthrough in the studies of war films. --Robert C. Doyle, author of Voices from Captivity: Interpreting the American POW Narrative “This wide-ranging and sophisticated anthology incorporates a broad spectrum of analytical perspectives that establish major film treatments of America’s wars in cinematic and historical contexts, while demonstrating the synergistic relationships between the two approaches.”—Dennis Showalter, Patton and Rommel: Men of War in the Twentieth Century “A useful addition to an academic, arts, or film library, this book covers films based on every war fought by the United States.” --Xpress Reviews Rollins and O’Connor’s finished product is a great resource. It is chronologically organized, and uses a variety of mediums and types of analysis. This collection provides an appropriately complete illustration of how war has been depicted and its role in understanding American history. --David R. Buck, southwestjournalofcultures.blogpsot.com Rollins and O’Connor have assembled a rich, varied collection of essays that explore all US wars in order, from the American Revolution to Iraq. Essential. --R. D. Sears, Choice Not only will you learn a lot about the movies, but you’ll also re-examine the context of the film’s creation. . . . A fascinating book. --Book Bit for WTBF- AM/FM These outstanding essays provide proof of the war film genre’s lasting legacy in American history and cinema. --History News Network, hnn.us “The book takes on depictions of every conflict from the American Revolution to September 11 and its aftermath, showing how films have shaped America’s understanding of its history.” --Colloquy “An excellent compilation of essays on war films.” --VVA Veteran Rollins and O’Connor have provided a starting point with which to analyze the influence of wars and conflicts in movies, documentaries, and television shows. --On Point The methodology is to examine a particular film, a pair of films or series to explore the reasons given for having to fight it, the portrayal of combat, and the other political and social implications. --NYMAS Named as a Choice Outstanding Academic Titles. Winner of the 2008 Ray and Pat Browne Award.https://uknowledge.uky.edu/upk_film_and_media_studies/1023/thumbnail.jp

A Holmes and Doyle Bibliography, Volume 9: All Formats—Combined Alphabetical Listing

This bibliography is a work in progress. It attempts to update Ronald B. De Waal’s comprehensive bibliography, The Universal Sherlock Holmes, but does not claim to be exhaustive in content. New works are continually discovered and added to this bibliography. Readers and researchers are invited to suggest additional content. This volume contains all listings in all formats, arranged alphabetically by author or main entry. In other words, it combines the listings from Volume 1 (Monograph and Serial Titles), Volume 3 (Periodical Articles), and Volume 7 (Audio/Visual Materials) into a comprehensive bibliography. (There may be additional materials included in this list, e.g. duplicate items and items not yet fully edited.) As in the other volumes, coverage of this material begins around 1994, the final year covered by De Waal's bibliography, but may not yet be totally up-to-date (given the ongoing nature of this bibliography). It is hoped that other titles will be added at a later date. At present, this bibliography includes 12,594 items

Bowdoin Orient v.113, no.1-25 (1983-1984)

https://digitalcommons.bowdoin.edu/bowdoinorient-1980s/1004/thumbnail.jp

A Holmes and Doyle Bibliography, Volume 5: Periodical Articles--Secondary References, Alphabetical Listing

This bibliography is a work in progress. It attempts to update Ronald B. De Waal’s comprehensive bibliography, The Universal Sherlock Holmes, but does not claim to be exhaustive in content. New works are continually discovered and added to this bibliography. Readers and researchers are invited to suggest additional content. Volume 5 includes "passing" or "secondary" references, i.e. those entries that are passing in nature or contain very brief information or content