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Review: M.B.B. Biskupski, The United States And The Rebirth Of Poland, 1914-1918, Robin Lauermann
Review: M.B.B. Biskupski, The United States And The Rebirth Of Poland, 1914-1918, Robin Lauermann
Educator Scholarship
By the turn of the 20th century, a significant wave of immigrants from Poland had fled their homeland as it marked over one hundred years under partition rule by the Austro-Hungarian, German and Russian empires. As they resettled in diaspora, including a significant number in the United States, they formed a significant base of political activity to influence other nations’ foreign policies In this scrupulously detailed work, M.B.B. Biskupski characterizes the activities by various civic associations of Polonia and their leaders to raise American consciousness, first for relief and military support of the war-ravaged lands of Poland and then for …
Full Correlation In A Multiconfigurational Study Of Bimetallic Clusters : Restricted Active Space Pair-Density Functional Theory Study Of [2fe-2s] Systems, Samuel J. Stoneburner, Davide Presti, Donald G. Truhlar, Laura Gagliardi
Full Correlation In A Multiconfigurational Study Of Bimetallic Clusters : Restricted Active Space Pair-Density Functional Theory Study Of [2fe-2s] Systems, Samuel J. Stoneburner, Davide Presti, Donald G. Truhlar, Laura Gagliardi
Educator Scholarship
Iron-sulfur clusters play a variety of important roles in protein chemistry, and understanding the energetics of their spin ladders is an important part of understanding these roles. Computational modeling can offer considerable insight into such problems; however, calculations performed thus far on systems with multiple transition metals have typically either been restricted to a single-configuration representation of the density, as in Kohn-Sham theory, or been limited to correlating excitations only within an active space, as in active-space self-consistent field methods. For greater reliability, a calculation should include full correlation, i.e., not only correlation internal to the active space but also …
Metal-Organic Frameworks With Metal Catecholates For O2/N2 Separation, Samuel J. Stoneburner, Hakan Demir, Wooseok Jeong, Debmalya Ray, Xuan Zhang, Omar K. Farha, Christopher J. Cramer, Ilja Siepmann, Laura Gagliardi
Metal-Organic Frameworks With Metal Catecholates For O2/N2 Separation, Samuel J. Stoneburner, Hakan Demir, Wooseok Jeong, Debmalya Ray, Xuan Zhang, Omar K. Farha, Christopher J. Cramer, Ilja Siepmann, Laura Gagliardi
Educator Scholarship
Oxygen and nitrogen are widely produced feedstocks with diverse fields of applications, but are primarily obtained via the energy-intensive cryogenic distillation of air. More energy-efficient processes are desirable, and materials such as zeolites and metal-organic frameworks (MOFs) have been studied for air separation. Inspired by recent theoretical work identifying metal-catecholates for enhancement of O2 selectivity MOFs, in this work the computation-ready experimental (CoRE) database of MOF structures was screened to identify promising candidates for incorporation of metal catecholates. Based on structural requirements, preliminary Grand-Canonical Monte Carlo simulations, and further constraints to ensure the computational feasibility, over 5,000 structures were eliminated …
Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis, Samuel J. Stoneburner, Carlo Alberto Gaggioli, Christopher J. Cramer, Laura Gagliardi
Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis, Samuel J. Stoneburner, Carlo Alberto Gaggioli, Christopher J. Cramer, Laura Gagliardi
Educator Scholarship
Catalytic processes are crucially important for many practical chemical applications. Heterogeneous catalysts are especially appealing because of their high stability and the relative ease with which they may be recovered and reused. Computational modeling can play an important role in the design of more catalytically active materials through the identification of reaction mechanisms and the opportunity to assess hypothetical catalysts in silico prior to experimental verification. Kohn-Sham density functional theory (KS-DFT) is the most used method in computational catalysis because it is affordable and it gives results of reasonable accuracy in many instances. Furthermore, it can be employed in a …