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Guías Practicas De Fisicoquímica Usando Electronic Supplementary Material (ESI) for Chemistry Education Research and Practice. This journal is © The Royal Society of Chemistry 2020 APPENDIX 1. COMPUTATIONAL CHEMISTRY INTO THE CHEMISTRY CURRICULUM – A SUMMARY OF EARLIER RESEARCH Type of Course Place RGCCS* Title of Article Ref. Implementation Into chemistry Computational Chemistry University of North PCModel, HyperChem, Integration of (Martin, curriculum / Organic Chemistry Carolina at Alchemy2000, Spartan, Computational Chemistry 1998) Laboratory Wilmington, USA Gaussian94, Spreadsheet into the Chemistry Excel. Curriculum Into chemistry Computational Chemistry University of Mathematica, Insight II Computational Chemistry (Gasyna and curriculum Chicago, USA suite of programs, GAMESS in the Undergraduate Rice, 1999) Chemistry Curriculum: Development of a Comprehensive Course Formula Into chemistry General Chemistry Humboldt State PC Spartan Pro, Gaussian Molecular Modeling and (Paselk and curriculum Laboratories/ Organic University, Arcata, 98W and GaussView, Computational Chemistry Zoellner, Chemistry Laboratories/ California, USA Mathematica, Jaguar, at Humboldt State 2002) Inorganic Chemistry GAMESS, AIMPRO University Course and Laboratory/ Analytical Chemistry Course/ Biochemistry Courses Into the chemical Computational Chemistry Worcester Gaussian98, gOpenMol, Incorporating (Wilcox, 2006) engineering Polytechnic MATLAB, WebMO 4.1 Computational Chemistry curriculum Institute, into the Chemical Worcester Engineering Curriculum Massachusetts, USA Into chemistry Laboratory course Kenyon College, Berkeley Madonna An Educational Approach (Chodroff, et curriculum Gambier, Ohio, USA to Computationally al., 2009) Modeling Dynamical Systems Into pharmaceutical Medicinal Chemistry Monash University, HyperChem Conformational Analysis of (Yuriev, et al., science (medicinal Course (Parkville Campus) Drug Molecules: A Practical 2009) chemistry) Exercise in the Medicinal undergraduate Chemistry Course program Into course Physical Chemistry University of Spartan Student Edition, Integrating Computational (Johnson and curriculum Washington, GAMESS, Ghemical Chemistry into the Physical Engel, 2011) Seattle, Chemistry Curriculum Washington, USA Into upper-level Quantum Chemistry and Northwestern NUITNS Northwestern University (Simeon, et course for Spectroscopy for University, (https://nanohub.org), Initiative for Teaching al., 2011) engineering Engineering Evanston, Illinois, GAMESS, MacMolPlt, NanoSciences (NUITNS): students Undergraduate Students USA Molden An Approach for Teaching Computational Chemistry to Engineering Undergraduate Students Into Physical Physical chemistry University of Spartan Integrating Computational (Johnson and chemistry Washington, Chemistry into the Physical Engel, 2011) curriculum Seattle, USA Chemistry Curriculum Into course Physical Chemistry Grand Valley State Gaussian, The Molecular Integrating Computational (Karpen, et curriculum Laboratory University, Modeling Workbook for Chemistry into the Physical al., 2004) Allendale, Organic Chemistry Chemistry Laboratory Michigan, USA Curriculum: A Wet Lab/Dry Lab Approach Into course syllabus Organic Chemistry Randolph-Macon PC Spartan Plus An Integrated Molecular (Poon, et al., Laboratory College, Ashland, Modeling and Melting 1999) Virginia, USA Point Experiment for the Organic Chemistry Laboratory Into course syllabus Organic chemistry course Poznan University ALOGPS 2.1 Prediction of log P: (Kujawski, et of Medical Sciences ALOGPS Application in al., 2011) Medicinal Chemistry Education Into course syllabus Organic chemistry Boise State Spartan Modeling SN2 and E2 (Csizmar, et laboratory University, USA Reaction Pathways and al., 2013) Other Computational Exercises in the Undergraduate Organic Chemistry Laboratory Into course syllabus Physical Organic University of Gaussina09 Theoretical Hammett Plot (Ziegler, 2013) Chemistry Waterloo, for the Gas-Phase Waterloo, Ontario, Ionization of Benzoic Acid Canada versus Phenol: A Computational Chemistry Lab Exercise Into course syllabus Physical organic chemistry University of Gaussian09 Theoretical Hammett Plot (Ziegler, 2013) Waterloo, Canada for the Gas-Phase Ionization of Benzoic Acid versus Phenol: A Computational Chemistry Lab Exercise Into course syllabus Physical chemistry Sonoma State Web-based software, Web-Based Job Submission (Perri and laboratory University, Avogdro, MacMolPlt, Interface for the GAMESS Weber, 2014) California, USA GAMESS Computational Chemistry Program Into course syllabus Physical Chemistry Beloit College, Excel Introduction to (Litofsky and Beloit, Wisconsin, Computational Chemistry: Viswanathan, USA Teaching Hü ckel 2015) Molecular Orbital Theory Using an Excel Workbook for Matrix Diagonalization Into course syllabus Physical Chemistry Azusa Pacific Spartan10, Gaussian09 Walsh Diagrams: Molecular (Miller and University, Azusa, Orbital and Structure Ellison, 2015) California, USA Computational Chemistry Exercise for Physical Chemistry Into course syllabus Organic Chemistry University of Gaussian 09, PSI4, GAMESS Integration of (Esselman and Laboratory Wisconsin, Computational Chemistry Hill, 2016) Madison, into the Undergraduate Wisconsin, USA Organic Chemistry Laboratory Curriculum Into course syllabus Physical Chemistry Alma College, Alma, Spartan Student, Spartan Empirically Corrected (Mazzuca, et Laboratory Michigan, USA 14, Maple, Excel Electronic Structure al., 2019) Calculations Applied to the Enthalpy of Combustion Physical Chemistry Laboratory Into course syllabus Analytical Chemistry Taylor University, WebMO, Integrated TGA, FTIR, and (Pemberton, Upland, Indiana, PSI4 Computational Laboratory et al., 2019) USA Experiment Proposed Proposed computational Chemistry WebMO, MOPAC, GAMESS Testing and Extending (McNaught, computational exercises for inorganic Department, VSEPR with WebMO and 2011) exercises chemistry classes Petroleum MOPAC or GAMESS Institute, Abu Dhabi, United Arab Emirates A proposed Physical chemistry Università degli Molden, Visual Molecular Computational Study of (Carlotto and computational Studi di Padova, Dynamics (VMD), NAMD, Environmental Effects on Zerbetto, experiment Italy Gaussian 09, Octave Torsional Free Energy 2013) Surface of N-Acetyl-N′- methyl-l-alanylamide Dipeptide Research Computational- University of Open Babel, Gaussian03 Applied Computational (Wedler, et theoretical chemistry California—Davis, Chemistry for the Blind and al., 2012) laboratory adaptation to USA Visually Impaired blind and visually impaired students interested in research *RGCCS: Research-Grade Computational Chemistry Software References Badrinarayan P. and Sastry G. N., (2012), Virtual screening filters for the design of type II p38 MAP kinase inhibitors: A fragment based library generation approach, Journal of Molecular Graphics and Modelling, 34, 89-100. Carlotto S. and Zerbetto M., (2013), Computational Study of Environmental Effects on Torsional Free Energy Surface of N- Acetyl-N′-methyl-l-alanylamide Dipeptide, J. Chem. Educ., 91, 96-102. Cody J. A. and Wiser D. C., (2003), Laboratory Sequence in Computational Methods for Introductory Chemistry, J. Chem. Educ., 80, 793. Csizmar C. M., Daniels J. P., Davis L. E., Hoovis T. P., Hammond K. A., McDougal O. M. and Warner D. L., (2013), Modeling SN2 and E2 Reaction Pathways and Other Computational Exercises in the Undergraduate Organic Chemistry Laboratory, J. Chem. Educ., 90, 1235-1238. Chodroff L., O'Neal T. M., Long D. A. and Hemkin S., (2009), An Educational Approach to Computationally Modeling Dynamical Systems, J. Chem. Educ., 86, 1072. Di-wu L., Li L.-L., Wang W.-J., Xie H.-Z., Yang J., Zhang C.-H., Huang Q., Zhong L., Feng S. and Yang S.-Y., (2012), Identification of CK2 inhibitors with new scaffolds by a hybrid virtual screening approach based on Bayesian model; pharmacophore hypothesis and molecular docking, Journal of Molecular Graphics and Modelling, 36, 42- 47. Esselman B. J. and Hill N. J., (2016), Integration of Computational Chemistry into the Undergraduate Organic Chemistry Laboratory Curriculum, J. Chem. Educ., 93, 932-936. Feller S. E., Dallinger R. F. and McKinney P. C., (2004), A Program of Computational Chemistry Exercises for the First- Semester General Chemistry Course, J. Chem. Educ., 81, 283. Gascon J., Bern C. and Pinazo M., (2010), Chagas disease in Spain, the United States and other non-endemic countries, Acta Trop., 115, 22-27. Gasyna Z. L. and Rice S. A., (1999), Computational Chemistry in the Undergraduate Chemistry Curriculum: Development of a Comprehensive Course Formula, J. Chem. Educ., 76, 1023. Guadalupe Pérez S. M., Hernández Meléndrez E. and Rodríguez Cabrera A., (2011), La enfermedad de Chagas como un rezago social en salud, Revista Cubana de Salud Pública, 37, 0-0. Johnson L. E. and Engel T., (2011), Integrating Computational Chemistry into the Physical Chemistry Curriculum, J. Chem. Educ., 88, 569-573. Jones M. B., (2001), Molecular Modeling in the Undergraduate Chemistry Curriculum, J. Chem. Educ., 78, 867. Karpen M. E., Henderleiter J. and Schaertel S. A., (2004), Integrating Computational Chemistry into the Physical Chemistry Laboratory Curriculum: A Wet Lab/Dry Lab Approach, J. Chem. Educ., 81, 475. Kujawski J., Bernard M. K., Janusz A. and Kuźma W., (2011), Prediction of log P: ALOGPS Application in Medicinal Chemistry Education, J. Chem. Educ., 89, 64-67. Litofsky J. and Viswanathan R., (2015), Introduction to Computational Chemistry: Teaching Hückel Molecular Orbital Theory Using an Excel Workbook for Matrix Diagonalization,
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