RESEARCH AND SCHOLARLY ACTIVITY

Research Interests

 

 

 

 

Publications

Albu, T. V.; Patron, L.; Segal, E. “Thermal Behaviour of Some Derivatives of Malic Acid with Calcium and Strontium,” J. Thermal Anal. 1997, 48, 359-366. [pdf]

Albu, T. V.; Plostinaru, S; Patron, L.; Segal, E. “Thermal Behaviour and Non-Isothermal Decomposition Kinetics of Some Nd(III) Coordination Compounds,” J. Thermal Anal. 1997, 50, 425-430. [pdf]

Onutu, C.; Albu, T. V.; Segal, E.; Patron, L. “Coordination Compounds with Tartric Acid as Ligand. I Homobinuclear Coordination Compounds of Co(II),” Rev. Roum. Chim. 1997, 42, 271-276.

Mindru, I.; Albu, T.; Patron, L.; Segal, E.; Brezeanu, M. “Thermal Stability and Non-Isothermal Decomposition Kinetics of a Polynuclear Metal-Alkoxide Precursor of a Cobalt Ferrite,” Rev. Roum. Chim. 1997, 42, 505-510.

Albu, T. V.; Mindru, I.; Patron, L.; Segal, E.; Brezeanu, M. “Thermal behaviour of some solid coordination compounds with malic acid as ligand,” Thermochim. Acta 1999, 340-341, 235-240. [pdf]

Anderson, A. B.; Albu, T. V. “Ab initio Approach to Calculating Activation Energies as Functions of the Electrode Potential. Trial Application to Four-Electron Reduction of Oxygen,” Electrochem. Comm. 1999, 1, 203-206. [pdf]

Anderson, A. B.; Albu, T. V. “Ab initio Determination of Reversible Potentials and Activation Energies for Outer-Sphere Oxygen Reduction to Water and the Reverse Oxidation Reaction,” J. Am. Chem. Soc. 1999, 121, 11855-11863. [pdf]

Anderson, A. B.; Albu, T. V. “Catalytic Effect of Platinum on Oxygen Reduction: An Ab Initio Model Including Dependence on the Electrode Potential,” J. Electrochem. Soc. 2000, 147, 4229-4238. [pdf]

Albu, T. V.; Anderson, A. B. “Improvements to an Ab initio Model for Electrochemical Processes: Application to the Outer-Sphere Oxygen Reduction,” Electrochim. Acta 2001, 46, 3001-3013. [pdf]

Albu, T. V.; Corchado, J. C.; Truhlar, D. G. “Molecular Mechanics for Chemical Reactions: A Standard Strategy for Using Multiconfiguration Molecular Mechanics for Variational Transition State Theory with Optimized Multidimensional Tunneling,” J. Phys. Chem. A. 2001, 105, 8465-8487. [pdf]

Albu, T. V.; Anderson, A. B.; Angus, J. C. “Dopants in Diamond Nanoparticles and Bulk. Density Functional Study of Substitutional B, N, P, SB, S, PN, O, NN, and Interstitial H,” J. Electrochem. Soc. 2002, 149, E143-E147. [pdf]

Albu, T. V.; Lynch, B. J.; Truhlar, D. G.; Goren, A.; Hrovat, D. A.; Borden, W. T.; Moss, R. A. “Dynamics of 1,2-Hydrogen Migration in Carbenes and Ring Expansion in Cyclopropylcarbenes” J. Phys. Chem. A. 2002, 106, 5323-5338. [pdf]

Zuev, P. S.; Sheridan, R. S.; Albu, T. V.; Truhlar, D. G.; Hrovat, D. A.; Borden, W. T. “Carbon Tunneling from a Single Quantum State,” Science 2003, 299, 867-870. [pdf]

Albu, T. V.; Truhlar, D. G. “Force Filed Variations along the Torsional Coordinates of CH3OH and CH3CHO,” J. Molec. Spectrosc. 2003, 219, 129-131. [pdf]

Lin, H.; Pu, J.; Albu, T. V.; Truhlar, D. G. “Efficient Molecular Mechanics for Chemical Reactions:  Multiconfiguration Molecular Mechanics using Partial Electronic Structure Hessians,” J. Phys. Chem. A. 2004, 108, 4112-4124. [pdf]

Mikel, S. E.; Albu, T. V. “Hybrid Density Functional Theory Investigation of the Hydrogen Abstraction Reaction of Fluoromethane by the Hydroxyl Radical,” J. Undergrad. Chem. Res. 2006, 5, 75-81. [pdf]

Albu, T. V. “Hybrid Density Functional Theory Study of Fragment Ions Generated during Mass Spectrometry of 1,3-Dioxane Derivatives,” Rapid Commun. Mass Spectrom. 2006, 20, 1871-1876. [pdf]

Albu, T. V.; Swaminathan, S. “Hybrid Density Functional Theory with Specific Reaction Parameter: Hydrogen Abstraction Reaction of Fluoromethane by the Hydroxyl Radical,” J. Phys. Chem. A. 2006, 110, 7663-7671. [pdf]

De Silva, N. W. S. V. N.; Lisic, E. C.; Albu, T. V. “Hybrid Density Functional Theory Investigation of a Series of Alloxan-Based Thiosemicarbazones and Semicarbazones,” Central Eur. J. Chem. 2006, 4, 646-665. [pdf]

Cai, Y.; Zhang, T.; Anderson, A. B.; Angus, J. C.; Kostadinov, L. N.; Albu, T. V. “The Origin of Shallow n-type Conductivity in Boron-Doped Diamond with H or S Co-Doping: Density Functional Theory Study,” Diam. Relat. Mater. 2006, 15, 1868-1877. [pdf]

Albu, T. V.; Swaminathan, S. “Hybrid Density Functional Theory with a Specific Reaction Parameter: Hydrogen Abstraction Reaction of Trifluoromethane by the Hydroxyl Radical,” Theor. Chem. Acc. 2007, 117, 383-395. [pdf]

Albu, T. V., Mikel, S. E. “Performance of Hybrid Density Functional Theory Methods toward Oxygen Electroreduction over Platinum,” Electrochim. Acta 2007, 52, 3149-3159. [pdf]

De Silva, N. W. S. V. N.; Albu, T. V. “A Theoretical Investigation on the Isomerism and the NMR Properties of Thiosemicarbazones,” Central Eur. J. Chem. 2007, 5, 396-419. [pdf]

Baburao, B.; Visco, D. P. Jr.; Albu, T. V. “Association Patterns in (HF)m(H2O)n (m + n = 2-8) Clusters,” J. Phys. Chem. A. 2007, 111, 7940-7956. [pdf]

Albu, T. V.; Swaminathan, S. “Hybrid Density Functional Theory with a Specific Reaction Parameter: Hydrogen Abstraction Reaction of Difluoromethane by the Hydroxyl Radical,” J. Molec. Model. 2007, 13, 1109-1121. [pdf]

Albu, T. V., Espinosa-Garcia, J.; Truhlar, D. G. “Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH5 Potential Energy Surface,” Chem. Rev. 2007, 107, 5101-5132. [pdf]

Kim, J.; Vaughn, A. R.; Cho, C.; Albu, T.V.; Carver, E. A. “Modifications of Ribonuclease A Induced by p-Benzoquinone,” Bioorg. Chem. 2012, 40, 92-98. [pdf]

Kim, J.; Albu, T. V.; Vaughn, A. R.; Kang, S. M.; Carver, E. A.; Stickle, D. M. “A Comparison Study on Ribonuclease A Modifications Induced by Substituted p-Benzoquinones,” Bioorg. Chem. 2015, 59, 106-116. [pdf]

Hankins, M. J.; Riner, A. D., Lee, J. P.; Albu, T. V. "Synthetic, Structural and Spectroscopic Studies of Mixed Sandwich Ru(II) Complexes Involving h6-p-Cymene with Monodentate Fluorine-Containing Phosphines or Phosphites," J. Coord. Chem. 2016, 69, 20-38. [pdf]

Kim, J.; Cardenal, A. D.; Greve, H. J.; Chen, W.; Vashi, H.; Grant, G; Albu, T. V. “Interaction with calf-thymus DNA and photoinduced cleavage of pBR322 by rhodium(III) and iridium(III) complexes containing crown thioether ligands,” Inor. Chim. Acta. 2018, 469, 484-494. [pdf]

 

Presentations

Invited Presentations

“Multiconfiguration Molecular Mechanics. The Use of Molecular Mechanics for Fitting Potential Energy Surfaces with Applications to Chemical Dynamics,” Department of Chemistry, Tennessee Technological University, Cookeville, Tennessee, October 2002.

“Dynamics of Carbene Rearrangements,” Sigma Xi, Tennessee Technological University Chapter, Cookeville, Tennessee, October 2003.

“A Molecular Approach to Investigating Electrochemical Processes,” Department of Chemical Engineering, Tennessee Technological University, Cookeville, Tennessee, November 2003.

 “Computational Research at Tennessee Tech University,” Computational Applications and Cyber-infrastructure Symposium, Middle Tennessee State University, Murfreesboro, Tennessee, January 2005.

“An Insight into Chemistry Using Molecular Modeling,” Department of Chemistry, California State University at Long Beach, Long Beach, California, November 2006.

“Chemistry Insights Using Molecular Modeling,” Department of Chemistry, University of Tennessee at Chattanooga, Chattanooga, Tennessee, March 2009.

Student Presentations at State, Regional or National Meetings

 “Oxygen Reduction over Platinum. A Study of the Accuracy of Hybrid Density Functional Theory Methods,” Sean Mikel and Titus V. Albu, Computational Chemical Dynamics Conference, University and Minnesota and Minnesota Supercomputing Institute, Minneapolis, Minnesota, October 2004. (poster)

“A Hybrid Density Functional Theory Study of the Hydrogen Abstraction Reaction of Fluoromethane by the Hydroxyl Radical,” Sean Mikel and Titus V. Albu, Computational Chemical Dynamics Conference, University and Minnesota and Minnesota Supercomputing Institute, Minneapolis, Minnesota, October 2004. (poster)

 “A Theoretical Investigation of Electrochemical Oxygen Reduction,” Sean Mikel and Titus V. Albu, Computational Applications and Cyber-infrastructure Symposium, Middle Tennessee State University, Murfreesboro, Tennessee, January 2005. (poster)

“A Hybrid Density Functional Theory Study of Hydrogen Abstraction from Hydrohalocarbons,” Sean Mikel and Titus V. Albu, Computational Applications and Cyber-infrastructure Symposium, Middle Tennessee State University, Murfreesboro, Tennessee, January 2005. (poster)

“A Theoretical Investigation of Hydrogen Abstraction from Hydrohalocarbons,” Sean Mikel and Titus V. Albu, Tennessee EPSCoR Environmental Summit, Tennessee Technological University, Cookeville, Tennessee, February 2005. (poster)

 “Hydrogen Abstraction Reaction of Hydrofluorocarbons by the Hydroxyl Radical.  A Hybrid Density Functional Theory with Specific Reaction Parameter Study,” Saravanan Swaminathan, Sean Mikel, Donald P. Visco Jr., and Titus V. Albu, AIChE Annual Meeting, Cincinnati, Ohio, November 2005. (oral)

“Hydrogen Abstraction Reactions using Hybrid Density Functional Theory with Specific Reaction Parameters,” Nuwan De Silva, Saravanan Swaminathan, and Titus V. Albu, ACS National Meeting, Atlanta, Georgia, March 2006. (poster)

“A Hybrid Meta Density Functional Theory Study Examining the Association Patterns in (HF)n-(H2O)m Clusters,” Barath Baburao, Donald P. Visco Jr., and Titus V. Albu, AIChE Annual Meeting, San Francisco, California, November 2006. (oral)

“Theoretical Studies on Quinone Reactivity,” Roshan Fernando and Titus V. Albu, SERMACS, Nashville, Tennessee, November 2008. (poster)

“Theoretical Studies of Hydrogen Abstraction from Hydrofluoropropanes,” Wasana Senerivathna and Titus V. Albu, Tennessee Academy of Science Meeting, Knoxville, Tennessee, October 2009. (poster)

 “Studies of Ribonuclease A modifications induced by para-benzoquinone,” Chris Cho, Albert R. Vaughn, Ethan A. Carver, Titus V. Albu, and Jisook Kim, ACS National Meeting, San Diego, California, March 2012. (poster)

“Theoretical Investigation of p-Benzoquinone Reactivity with N-containing Nucleophiles,” Lasantha Rathnayake, Scott Northrup, and Titus V. Albu, Tennessee Academy of Science Meeting, Nashville, Tennessee, November 2012. (oral)

 “Theoretical Studies of Hydrogen Abstraction Reactions from Fluoroethanes,” Taylor Dray and Titus V. Albu, SERMACS, Atlanta, Georgia, November 2013. (poster)

“Fluorescence and Electrophoresis Studies of Lysozyme Modifications Induced by p-Benzoquinone,” Jeff McDonald, Hendrik Greve, Jisook Kim, and Titus V. Albu, SERMACS, Atlanta, Georgia, November 2013. (poster)

“Theoretical Studies of Hydrogen Abstraction from Hydrofluoropropanes by Oxygen Atom,” Dylan Bryant and Titus V. Albu, SERMACS, Nashville, Tennessee, October 2014. (poster)

“Fluorescence and UV-Vis Studies of Lysozyme Modifications Induced by Quinones,” Charles Thomas, Jisook Kim and Titus V. Albu, Tennessee Physiological Society Meeting, Chattanooga, Tennessee, October 2015. (poster)

“Fluorescence and UV-Vis Studies of Protein Modifications Induced by Quinones,” Charles Thomas, Mary Booker, Jisook Kim and Titus V. Albu, ACS National Meeting, San Diego, California, March 2016. (poster)

“Fluorescence and UV-Vis Studies of Quinone-Induced Protein Modifications,” Charles Thomas, Mary Booker, Jisook Kim and Titus V. Albu, SERMACS, Columbia, South Carolina, October 2016. (poster)

“Fluorescence & UV-Vis Spectroscopy Studies of Quinone Induced Protein Modifications,” Jacob M. Ewald, Titus V. Albu, Jisook Kim and Charles Thomas, SERMACS, Charlotte, North Carolina, November 2017. (poster)

“Theoretical Studies of Naphthoquinone Reactivity Towards Amino Group,” Kevin Lee and Titus V. Albu, SERMACS, Charlotte, North Carolina, November 2017. (poster)

“Fluorescence & UV-Vis Spectroscopy Studies of Quinone Induced Protein Modifications,” Jacob M. Ewald, Charles A. Thomas, Jisook Kim and Titus V. Albu, ACS National Meeting, Boston, Massachusets, August 2018. (poster)

“Theoretical Study of Reactivity of Naphthoquinones towards Amino Group,” Kevin Lee and Titus V. Albu, SERMACS, Augusta, Georgia, November 2018. (poster)

  

Proposals

External Grant Proposals

 “Theoretical Study of the Electrochemical Processes in Fuel Cells,” Ralph E. Powe Junior Faculty Enhancement Award, Oak Ridge Associated Universities, 2003 – Proposal was funded.

“Oxygen Electroreduction over Platinum and Platinum Alloys: A Quantum Mechanical Study of Electronic and Structural Effects,” Cottrell College Science Award, Research Corporation, 2003 – Proposal was not funded.

“A Systematic Study of Platinum Alloys toward Oxygen Electroreduction,” Petroleum Research Fund (Type G), American Chemical Society, 2003 – Proposal was not funded.

 “Robust Fuel Cell/Supercapacitor Hybrid Power Sources,” (coPI with Dr. C. Wang, Dr. J. Zhu, Dr. V. Subramanian, and Dr. J. Ojo) Tennessee DEPSCoR, 2004 – Proposal was not funded.

“Direct Dynamics Studies of the Atmospheric Degradation of Halocarbons,” Cottrell College Science Award, Research Corporation, 2004 – Proposal was not funded.

“A Quantum Mechanical Study of Oxygen Electroreduction over Platinum Alloys,” Petroleum Research Fund (Type G), American Chemical Society, 2004 – Proposal was not funded.

“RUI: Lysozyme Modifications Induced by Substituted Benzoquinones,” (coPI with Dr. E.A. Carver and Dr. J. Kim) National Science Foundation, 2012 – Proposal was not funded.

“In-depth Analysis of e-Cigarette Filling Solutions and their Biological Implications,” (coPI with Dr. G. Potts, Dr. E. A. Carver and Dr. J. Kim) National Institute of Health, 2013 – Proposal was submitted but was considered ineligible.

“Acquisition of a High Resolution Accurate Mass QTOF-LC Mass,” (coPI with Dr. J. Kim, Dr. E. A. Carver, Dr. K. Knight, Dr. J. Lee, and Dr. S. Symes) National Science Foundation, 2016 – Proposal was recommended but not funded. [reviews]

Acquisition of a High Resolution Accurate Mass QTOF-LC Mass,” (coPI with Dr. J. Kim, Dr. E. A. Carver, Dr. K. Knight, Dr. J. Lee, and Dr. S. Symes) National Science Foundation, 2017 Proposal was recommended but not funded[reviews]

Acquisition of a High Resolution Accurate Mass QTOF-LC Mass,” (coPI with Dr. J. Kim, Dr. E. A. Carver, Dr. K. Knight, Dr. J. Lee, and Dr. S. Symes) National Science Foundation, 2018 Proposal was not funded. [reviews]

Internal Grant Proposals

“Quantum Chemical Investigation of Electrode Processes,” Faculty Research Grant, Tennessee Technological University, 2003 – Proposal was approved but the funds were unavailable.

“Theoretical Investigation of Oxygen Electroreduction over Platinum,” Faculty Research Grant, Tennessee Technological University, 2004 – Proposal was funded.

“A Theoretical Investigation of Hydrogen Abstraction from Hydrohalocarbons,” Faculty Research Initiation Grant, Tennessee Technological University, 2005 – Proposal was funded.

“A Computational Study on the Reactivity of Organic Molecules in Biological Systems,” Faculty Research Initiation Grant, Tennessee Technological University, 2006 – Proposal was submitted but was considered ineligible.

“A Computational Study on the Reactivity of Quinones in Biological Systems,” Faculty Research Initiation Grant, Tennessee Technological University, 2007 – Proposal was funded.

“Direct Dynamics Studies of Hydrogen Abstraction from Hydrofluoropropanes,” Faculty Research Developmental Grant, Tennessee Technological University, 2008 – Proposal was funded.

“A Computational Study on the Nucleophilic Attack on the C=C Double Bond of Quinones,” Faculty Research Developmental Grant, Tennessee Technological University, 2010 – Proposal was approved but forfeited.

“An Investigation in the Biological Activity of Quinones using Fluorescence Techniques,” Non-Instructional Faculty Assignment Grant, Tennessee Technological University, 2010 – Proposal was funded.

 “A Computational Study on the Nucleophilic Attack on the C=C Double Bond of Quinones,” Faculty Research Developmental Grant, Tennessee Technological University, 2011 – Proposal was funded.

“Understanding Biological Activity of Thiosemicarbazones Using Molecular Modeling,” Faculty Research Developmental Grant, Tennessee Technological University, 2012 – Proposal was funded.

“Protein Modifications Induced by Substituted Benzoquinones,” (coPI with Dr. E. A. Carver and Dr. J. Kim) Collaborative Research Initiative for Sponsored Programs, University of Tennessee at Chattanooga, 2012 – Proposal was not funded.

“Investigation on Biological Effects of Odorous PAH Quinones toward Amyloidal Lysozyme,” (coPI with Dr. E. A. Carver and Dr. J. Kim) William H. Wheeler Research Scholar Award, University of Tennessee at Chattanooga, 2012 – Proposal was not funded.

“Fluorescence Spectroscopic and Microscopic Analysis of Modified Lysozyme upon Treatment with Selected Benzoquinones,” Research and Creative Activity Grants, College of Arts and Sciences, University of Tennessee at Chattanooga, 2015 – Proposal was not funded.

“Correlation Study of Odor Intensity and Chemico-Biological Behavior of Odorous Quinones,” (coPI with Dr. J. Kim) William H. Wheeler Research Scholar Award, University of Tennessee at Chattanooga, 2015 – Proposal was funded ($10,000). [pdf]

Directed Student Proposals

“Fluorescence Studies of Lysozyme Modifications Induced by Quinones,” Jeff McDonald, Provost Student Research Awards, UTC, 2013 – Proposal was not funded.

“Theoretical Studies of Hydrogen Abstraction From Hydrofluoropropanes by Oxygen Atom,” Dylan Bryant, Provost Student Research Awards, UTC, 2014 – Proposal was not funded.  

“Fluorescence Studies of Lysozyme Modifications Induced by Quinones,” Charles Thomas, Provost Student Research Awards, UTC, 2015 – Proposal was funded ($1,000). [pdf]

“Fluorescence Studies of Lysozyme Modifications Induced by Quinones,” Jacob Ewald, Provost Student Research Awards, UTC, 2017 – Proposal was funded ($1,000). [pdf]

“Influence of Metals on Protein Modifications Induced by Quinones,” Jacob Ewald, SEARCH Award, UTC, 2018 – Proposal was funded ($1,000). [pdf]

"Theoretical Studies of Naphthoquinone Reactivity towards Amino Group," Kevin Lee, SEARCH Award, UTC, 2018 – Proposal was funded ($900). [pdf]

 

Directed Theses

2007 - MS Thesis - Nuwan De Silva - “Theoretical Studies of Thiosemicarbazones and Hydrofluorocarbons” [pdf]

2009 - MS Thesis - Roshan Fernando -  “Theoretical Studies on Quinone Reactivity” [pdf]

2009 - MS Thesis - Wasana Senevirathna - “Theoretical Studies of Hydrogen Abstraction from Hydrofluoropropanes” [pdf]

2013 - MS Thesis - Lasantha Rathnayake - “Theoretical Investigations of p-Benzoquinones and Thiosemicarbazones” [pdf]

2017 - Honors Thesis - Charles Thomas - “Fluorescence and UV-Vis Studies of Quinone-Induced Protein Modifications[pdf]

 

Software

MCSI 2010: Osanna Tishchenko, Masahiro Higashi, Titus V. Albu, José C. Corchado, Yongho Kim, Jordi Villà, Jinhua Xing, Hai Lin, and Donald G. Truhlar, Minneapolis, Minnesota, October 2010.

MC-TINKERATE 2010: Titus V. Albu, Oksana Tishchenko José C. Corchado, Yongho Kim, Jordi Villà, Jinhua Xing, Hai Lin, Masahiro Higashi, and Donald G. Truhlar, Minneapolis, Minnesota, October 2010.

POLYRATE 17-C: Jingjing Zheng, Junwei Lucas Bao, Rubén Meana-Pañeda, Shuxia Zhang, Benjamin J. Lynch, José C. Corchado, Yao-Yuan Chuang, Patton L. Fast, Wei-Ping Hu, Yi-Ping Liu, Gillian C. Lynch, Kiet A. Nguyen, Charles F. Jackels, Antonio Fernandez Ramos, Benjamin A. Ellingson, Vasilios S. Melissas, Jordi Villà, Ivan Rossi, Elena. L. Coitiño, Jingzhi Pu, Titus V. Albu, Artur Ratkiewicz, Rozeanne Steckler, Bruce C. Garrett, Alan D. Isaacson and Donald G. Truhlar, Minneapolis, Minnesota, June 2018.