Publications, Presentations, & Posters – Oh, My!

Soumya Ghosh, Samantha Horvath, Alexander V. Soudackov, and Sharon Hammes-Schiffer. “Electrochemical Solvent Reorganization Energies in the Framework of the Polarizable Continuum Model.” J. Chem. Theory Comput. (2014) 10, 2091−2102.

Samantha Horvath, Laura E. Fernandez, Aaron M. Appel, and Sharon Hammes-Schiffer. “pH-dependent Reduction Potentials and Proton-Coupled Electron Transfer Mechanisms in Hydrogen-Producing Nickel Molecular Electrocatalysts.” Inorg. Chem. (2013) 52, 3643–3652. (Experiment-theory collaboration.)

Laura E. Fernandez, Samantha Horvath, and Sharon Hammes-Schiffer. “Theoretical Design of Molecular Electrocatalysts with Flexible Pendant Amines for Hydrogen Production and Oxidation.” J. Phys. Chem. Lett. (2013) 4, 542–546.

Samantha Horvath, Laura E. Fernandez, Alexander V. Soudackov, and Sharon Hammes-Schiffer. “Insights into Proton-Coupled Electron Transfer Mechanisms of Electrocatalytic H2 Oxidation and Production.” Proc. Natl. Acad. Sci. USA (2012) 109, 15663–15668. [Chemical Approaches to Artificial Photosynthesis: Solar Fuels special issue].

Laura E. Fernandez, Samantha Horvath, and Sharon Hammes-Schiffer. “Theoretical Analysis of the Sequential Proton-Coupled Electron Transfer Mechanisms for H2 Oxidation and Production Pathways Catalyzed by Nickel Molecular Electrocatalysts.” J. Phys. Chem. C (2012), 116, 3171–3180.

Leonid Sheps, Elisa M. Miller, Samantha Horvath, Matthew A. Thompson, Robert Parson, Anne B. McCoy, and W. Carl Lineberger. “Solvent-Mediated Charge Redistribution in Photodissociation of IBr− and IBr−(CO2).” J. Chem. Phys. (2011) 134, 184311. (Experiment-theory collaboration; lead theory author.)

Samantha Horvath, Russell M. Pitzer, and Anne B. McCoy. “Theoretical Investigations of the Time-Resolved Photodissociation Dynamics of IBr–.” J. Phys. Chem. A (2010) 114, 11337–11346. [K. Müller-Dethlefs Festschrift].

Leonid Sheps, Elisa M. Miller, Samantha Horvath, Matthew A. Thompson, Robert Parson, Anne B. McCoy, and W. Carl Lineberger. “Solvent-Mediated Electron Hopping: Long-Range Charge Transfer in IBr−(CO2) Photodissociation.” Science (2010) 328, 220–224. (Experiment-theory collaboration; lead theory author.)

Samantha Horvath, Anne B. McCoy, Ben M. Elliot, Gary H. Weddle, Joseph R. Roscioli, and Mark A.  Johnson. “Anharmonicities and Isotopic Effects in the Vibrational Spectra of X–•H2O, •HDO, and •D2O [X = Cl, Br, and I] Binary Complexes.” J. Phys. Chem. A (2010) 114, 1556–1568. [W. C. Lineberger Festschrift]. (Experiment-theory collaboration.)

Samantha Horvath, Anne B. McCoy, Joseph R. Roscioli, and Mark A. Johnson. “Vibrationally Induced Proton Transfer in F–(H2O) and F–(D2O).” J. Phys. Chem. A (2008) 112, 12337–12344. (Experiment-theory collaboration.)

Jack Barbara, Samantha Horvath, Vladimir Dribinski, Anne B. McCoy, and W. Carl Lineberger. “Femtosecond Dynamics of Cu(CD3OD).” J. Chem. Phys. (2007) 126, 084307. (Experiment-theory collaboration; lead theory author.)

Joseph R. Roscioli, Eric G. Diken, Mark A. Johnson, Samantha Horvath, and Anne B. McCoy. “Prying Apart a Water Molecule with Anionic H-Bonding: A Comparative Spectroscopic Study of the X–•H2O (X = OH, O, F, Cl, and Br) Binary Complexes in the 600–3800 cm–1 Region.” J. Phys. Chem. A (2006) 110, 4943–4952. [Feature Article]. (Experiment-theory collaboration; lead theory author.)

1. Chemistry 591 Guest Lecturer, University of Illinois at Urbana–Champaign (Urbana, Ill.): Structuring and Managing Your Graduate Projects: Non-Technical Skills Module, Professional Development for Chemists – Sep 2019, 2021, 2022, 2023
2. Chemistry Joint Safety Team Guest Lecturer, University of Illinois at Urbana–Champaign (Urbana, Ill.): A PM State of Mind: Tips, tricks, gotchas, and hard-earned lessons from a PhD Chemist turned accidental Project Manager – Jun 2019
3. 12th Annual Retreat for Women in Chemistry, University of Illinois at Urbana–Champaign (Urbana, Ill.): Participant and Panelist – Aug 2018
4. Ag & Bio Eng 498 Guest Lecturer, University of Illinois at Urbana–Champaign (Urbana, Ill.): Creating Culture and Building Teams – How to Find Good People and Keep Them – Feb 2018
5. 244th American Chemical Society National Meeting & Exposition (Philadelphia, Pa.): Molecular electrocatalysts for H2 oxidation and production: Proton-coupled electron transfer mechanisms – Aug 2012
6. Alumni Theorist Seminar, The Ohio State University (Columbus, Oh.): Theoretical Studies of Sequential and Concerted PCET Mechanisms in Ni-catalyzed H2 Production & Oxidation – May 2012
7. Yale University Club Med Student Seminar Series, Yale University (New Haven, Conn.): Two-dimensional Studies of the IHB Stretch in F–(H2O) and F–(D2O) – Dec 2007
8. XXI Dynamics of Molecular Collisions Meeting (Sante Fe, N. M.): Spectral Signatures of H-Bonding in X―(H2O) Complexes [X = F, Cl] (hot topics talk) – Jul 2007
9. University of Tampa seminar series (Tampa, Fla.): Dissecting H-bond Effects in X–(H2O) Complexes – Apr 2007

1. Program Kickoff Review, NASA Ames Research Center (Mountain View, Calif.): An Integrated Computational System for Electrochemical Device Design and Simulation (ICED) – Jul 2015
2. NASA SBIR / STTR Workshop, NASA Glenn Research Center (Cleveland, Oh.): An Integrated Computational System for Electrochemical Device Design and Simulation (ICED) – Mar 2015
3. Program Technical Reviews, Redstone Arsenal (Huntsville, Al.): Mesoscale modeling of minimum smoke propellants: Understanding and predicting violence – Mar 2014

1. Electron Structure Interest Group, University of Illinois at Urbana–Champaign (Urbana, Ill.): Proton-coupled electron transfer mechanisms in molecular electrocatalysts for H2 oxidation and production – Jan 2013
2. 65th International Symposium on Molecular Spectroscopy, The Ohio State University (Columbus, Oh.): Solvent-mediated electron leapfrogging: Charge transfer in IBr–(CO2) photodissociation – Jun 2010
3. 65th International Symposium on Molecular Spectroscopy, The Ohio State University (Columbus, Oh.): Theoretical investigations of the time-resolved photodissociation dynamics of IBr– (Rao Prize talk) – Jun 2010
4. Physical Chemistry Student Lecture Series, The Ohio State University (Columbus, Oh.): Electron Leapfrogging: Solvent-Mediated Charge Transfer in IBr−(CO2) Photodissociation – Nov 2009
5. 64th International Symposium on Molecular Spectroscopy, The Ohio State University (Columbus, Oh.): Theoretical Studies of Time-resolved Photoelectron Spectra of IBr– and IBr–(CO2) – Jun 2009
6. Henne Graduate Research Award & Competition, The Ohio State University (Columbus, Oh.): Vibrationally Induced Proton Transfer in F−(H2O) and F−(D2O) – Feb 2009
7. 63rd International Symposium on Molecular Spectroscopy, The Ohio State University (Columbus, Oh.): Understanding the Intramolecular Bending Vibrations of (1,2H2O)X– [X = F,Br,Cl,I] – Jun 2008
8. 2008 Central Region Meeting of the American Chemical Society (Columbus, Oh.): Understanding the H/D Dependence of the IP Bend of (1,2H2O)X– [X = F,Br,Cl,I] – Jun 2008
9. 62nd International Symposium on Molecular Spectroscopy, The Ohio State University (Columbus, Oh.): Unraveling the Intensity Patterns in the Infrared Spectra of X(1,2HO1,2H) [X=F,Cl] – Jun 2007
10. 61st International Symposium on Molecular Spectroscopy, The Ohio State University (Columbus, Oh.): Hydrogen-bonding Effects on the Infrared Intensities of Halide-water Complexes – Jun 2006
11. Physical Chemistry Student Lecture Series, The Ohio State University (Columbus, Oh.): Theoretical and Spectroscopic Implications of Hydrogen-bonding in X–(H2O) – May 2006
12. Femtosecond Dynamics of Ions and Clusters meeting, JILA at the University of Colorado (Boulder, Colo.): Theoretical Studies of Cu0− and Cu–−CD3OD Complexes – Feb 2006

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Moving Protons at the Speed of Life – Frontiers in Energy Research is a quarterly newsletter that disseminates the exciting work being done at the Energy Frontier Research Centers (EFRCs). The EFRCs, funded by the Office of Basic Energy Sciences at the U.S. Department of Energy Office of Science, represent a unique approach, bringing together creative, multidisciplinary scientific teams to perform energy-relevant basic research with a complexity beyond the scope of single-investigator projects.

Collated, formatted, and prepared program booklet for 170+ participants, including designing the cover, as well as adding university maps, local points-of-interest lists, and conference schedules.

Peer reviewer for Journal of Physical Chemistry series of journals (A, B, and C).

Collated, formatted, and prepared program booklet for 170+ participants, including designing the cover, as well as adding university maps, local points-of-interest lists, and conference schedules.

Started as a staff writer, then became Arts & Entertainment section editor, then eventually Assistant Editor-in-Chief. As an editor, we are required to write articles weekly, assign stories to staff writers, and design our papers and prepare our sections for print.