128 research outputs found
Undergraduate women empowering women in computational chemistry: three perspectives
No full textThis is an accepted manuscript of an article published by Wiley in International Journal of Quantum Chemistry on 25/06/2020, available online: https://doi.org/10.1002/qua.26354
The accepted version of the publication may differ from the final published version.The undergraduate computational chemistry research group headed by Mauricio Cafiero at Rhodes College has a history of including, promoting, and supporting women in this predominantly male field. Alums of this research group from 2004 to 2019 include nine M.Ds, two science researchers, two Ph.D.s, one secondary teacher, two pharmacists, a physical therapist, two nurses, six current medical school students, and five current science graduate students. They have produced 18 peer‐reviewed publications with female undergraduate first authors and over 100 conference presentations, including 9 international conference presentations. While Professor Cafiero does all he can to support these students, he attributes the continuous success of the group in recruiting, retaining, and supporting these women to the students themselves. The students' success and visibility on campus helps to recruit new students. The heavy presence of women in this group provides a strong support system for women who may otherwise feel isolated in a male‐dominated field; and these support groups provide models and support for women to overcome common obstacles that women in science face. We will profile three recent graduates who will discuss how the above points affected them during their time in the research group and discuss their experience in the context of some literature on women in Science, Technology, Engineering and Mathematics.Published onlin
<em>Giuseppe Cafiero sulle orme di Joyce a Roma</em>
No full textIn 2006 Giuseppe Cafiero published James Joyce, Roma & altre storie, a novel with thriller-like undertones that weaves stories around the author of Ulysses. In her conversation with the author, Carla de Petris investigates the genesis of the novel and reflects on the post-modernist stances of its complex plot
2010 URCAS Program
No full textBorn digital. Downloaded from the College website.
2010 URCAS Planning Committee
Lee Boulie
Prof. Sarah Boyle
Prof. Mauricio Cafiero
Prof. Sarah Estelle
Prof. Mistie Germek
Prof. Courtenay Harter
Prof. Jennifer Houghton
Prof. Michael Kirby
Prof. Elizabeth Lucia
Prof. Bernadette McNary-Zak
Stephanie Milazzo „12
Robert Seals
Karen Thomas
Prof. Katie White
Prof. Chris Wetzel
Anne Wilson „12
Prof. Ann Viano, chai
Dataset supporting the article 'Pairwise additivity and three-body contributions for Density Functional Theory-based protein-ligand binding energies'
No full textAll component data for calculating Density Functional Theory-based protein-ligand binding energies using three different approaches: the total energy, a sum of pairwise energies, and a sum of pairwise and three-body energies. Data is also presented comparing three types of basis set superposition error corrections: no-corrections, global corrections, and local corrections. Timings are also given for each type of correction. Finally, a selection of four-body energy terms is given as an example. All calculations performed using Gaussian 16. Raw data for manuscript 'Pairwise additivity and three-body contributions for Density Functional Theory-based protein-ligand binding energies' by Schulze and Cafiero
Mauricio Cafiero
No full textReceived from Communications in 2010. Scanned from a slide in 2012 by Ke Huang, Class of 201
Dataset for an ab initio study of the selectivity of dopamine and other ligands for various dopamine-related enzymes
No full textInteraction energy calculations between the ligands dopamine, L-DOPA, paracetamol, NAPQI, 3-hydroxyparacetamol, phenylalanine, tyrosine, DOPAL, DOPAC, 3-methoxytyramine and homovanilin with the active sites of the enzymes phenylalanine hydroxylase, tyrosine hydroxylase, DOPA decarboxylase, tyrosinase, COMT, MAO, ALDH, and SULT. These calculations performed with M062X/6-31G//M062X/6-311+G*. Also included are desolvation energy calculations for all ligands named here using M062X/cc-pvdz, as well as benchmark MP2 calculations of dopamine and paracetamol with the SULT active site. All calculations performed using Gaussian 16. Complete and raw data for manuscript 'Ab initio study of the selectivity of Dopamine, L-DOPA, Paracetamol and its metabolite NAPQI for various enzymes associated with biosynthesis and metabolism of Dopamine,' by Harle, Slater and Cafiero
Dataset supporting the article 'Evaluation of empirical-dispersion-corrected, range-separated, double hybrid, and Meta-GGA density functional theory methods for interactions important in catecholic ligand/protein binding'
No full text***This dataset has been withdrawn: An updated version of the dataset is available at https://doi.org/10.17864/1947.000532***
Complexation energies and structure descriptors for complexes of four catechols (catechol, dinitrocatechol, dopamine and DOPAC) with eight counter-molecules: Mg(EDA)2(H2O)^2+, Zn(EDA)2(H2O)^2+, methyl amine, methanol, benzene, indole, isobutane and methane thiol. Each complex is optimized and the complexation energy calculated with sixteen DFT methods (M062X, M06, MN15, MN12SX, SVWN, BLYP, B3LYP, CAM-B3LYP, B2PLYP, B97XD, wB97D, wPHEhPHE, LC-wHPBE, tHCTHhyb, LC-wPHE-D, and BMK) as well as HF, MP2 and CCSD, each with the cc-pVDZ basis set. All calculations performed using Gaussian 16. Raw data for manuscript 'Evaluation of empirical-dispersion-corrected, range-separated, double hybrid, and Meta-GGA density functional theory methods for interactions important in catecholic ligand/protein binding', by Harle and Cafiero
‘Prattica della musica’: scuole napoletane e insegnamento della composizione nel XVIII secolo
No full textThe paper focuses on the tradition of composition training at the Conservatories in Naples in the 18th century; an analysis of a counterpoint manuscript (formerly attributed to Giuseppe Giordani, by the author identified as a copy of Zarlino) is included
Dataset supporting the article 'Benchmark CCSD(T) and density functional theory calculations of biologically relevant catecholic systems'
No full textComplexation energies for complexes of four catechols (catechol, dinitrocatechol, dopamine and DOPAC) with eight counter-molecules: Mg(EDA)2(H2O)^2+,Zn(EDA)2(H2O)^2+, methyl amine, methanol, benzene, indole, isobutane and methane thiol. Each complex is optimized with the CCSD/cc-pVDZ method unless noted. The exceptions are optimized with MP2/cc-pVDZ. Approximate complete basis set (CBS) CCSD(T) complexation energies are calculated for each compound and serve as a reference. CBS MP2 and HF complexation energies are also calculated. These benchmark values are then compared against several series of DFT methods to evaluate the effects of exact exchange and empirical dispersion on the functional's ability to replicate the CCSD(T) energies. DFT methods evaluated include: SVWN, M06L, M06, M062X, M06-2X-D3, MN15, MN12SX, BLYP, B3LYP, CAM-B3LYP, CAM-B3LYP-D3, B97XD, wB97D, PBE, LC-wHPBE, HCTH, tHCTHhyb,and BMK. All calculations performed using Gaussian 16. Raw data for manuscript "Benchmark CCSD(T) and density functional theory calculations of biologically relevant catecholic systems.," by Harle and Cafiero
2018 URCAS Program
No full textAcknowledgements and Special Thanks
• Communications, URCAS program cover design and online abstract submissions
• Leah Ford, Office of Academic Affairs, Preparation of the URCAS program
• Catherine Weddig and Meaghan Pickles, Rhodes Student Associates for Fellowships,
App curatorsURCAS Planning Committee
• Mauricio Cafiero, Chair, Department of Chemistry, James H. Daughdrill Professor of
Natural Science, and Special Assistant to the Dean
• Dana Horgen, Assistant Professor, Department of Chemistry
• Laura Loth, Associate Professor, Department of Modern Languages and Literatures
• Jaqueline Oliveira, Assistant Professor, Department of Economics
• David Pike, Assistant Professor, Department of Biology
• Ryan Rasmussen, Assistant Professor, Department of Art & Art History
• Andrey Zagorchev, Assistant Professor, Department of Business
• Caroline Magee, Class of 2019
• AliReza Zaravar, Class of 201
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