Journal Articles

 

26.  "Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH5 Potential Energy Surface," Titus V. Albu, Joaquin Espinosa-Garcia, Donald G. Truhlar, Chemical Reviews 2007, 107, 5101-5132.

DOI URL: http://dx.doi.org/10.1021/cr078026x

 

25.  "Hybrid Density Functional Theory with a Specific Reaction Parameter: Hydrogen Abstraction Reaction of Difluoromethane by the Hydroxyl Radical," Titus V. Albu, Saravanan Swaminathan, Journal of Molecular Modeling 2007, 13, 1109-1121.

DOI URL: http://dx.doi.org/10.1007/s00894-007-0235-2

 

24.  "Association Patterns in (HF)m(H2O)n (m + n = 2-8) Clusters," Barath Baburao, Donald P. Visco Jr., Titus V. Albu, Journal of Physical Chemistry A 2007, 111, 7940-7956.

DOI URL: http://dx.doi.org/10.1021/jp0727648 

 

23.  "A Theoretical Investigation on the Isomerism and the NMR Properties of Thiosemicarbazones," N. W. S. V. Nuwan De Silva, Titus V. Albu, Central European Journal of Chemistry 2007, 5, 396-419.

DOI URL: http://dx.doi.org/10.2478/s11532-007-0012-1

 

22.  "Performance of Hybrid Density Functional Theory Methods toward Oxygen Electroreduction over Platinum," Titus V. Albu, Sean E. Mikel, Electrochimica Acta 2007, 52, 3149-3159.

DOI URL: http://dx.doi.org/10.1016/j.electacta.2006.09.057

 

21.  "Hybrid Density Functional Theory with a Specific Reaction Parameter: Hydrogen Abstraction Reaction of Trifluoromethane by the Hydroxyl Radical," Titus V. Albu, Saravanan Swaminathan, Theoretical Chemistry Accounts 2007, 117, 383-395.

DOI URL: http://dx.doi.org/10.1007/s00214-006-0166-5

 

20.  "The Origin of Shallow n-type Conductivity in Boron-Doped Diamond with H or S Co-Doping: Density Functional Theory Study," Yu Cai, Tianhou Zhang, Alfred B. Anderson, John C. Angus, Lubomir N. Kostadinov, Titus V. Albu, Diamond and Related Materials 2006, 15, 1868-1877.

DOI URL: http://dx.doi.org/10.1016/j.diamond.2006.08.029

 

19.  "Hybrid Density Functional Theory Investigation of a Series of Alloxan-Based Thiosemicarbazones and Semicarbazones," N. W. S. V. Nuwan De Silva, Edward C. Lisic, Titus V. Albu, Central European Journal of Chemistry 2006, 4, 646-665.

DOI URL: http://dx.doi.org/10.2478/s11532-006-0033-1

 

18.  "Hybrid Density Functional Theory with Specific Reaction Parameter: Hydrogen Abstraction Reaction of Fluoromethane by the Hydroxyl Radical," Titus V. Albu, Saravanan Swaminathan, Journal of Physical Chemistry A 2006, 110, 7663-7671.

DOI URL: http://dx.doi.org/10.1021/jp0615454 

 

17.  "Hybrid Density Functional Theory Study of Fragment Ions Generated during Mass Spectrometry of 1,3-Dioxane Derivatives," Titus V. Albu, Rapid Communications in Mass Spectrometry 2006, 20, 1871-1876.

DOI URL: http://dx.doi.org/10.1002/rcm.2530 

 

16.  "Hybrid Density Functional Theory Investigation of the Hydrogen Abstraction Reaction of Fluoromethane by the Hydroxyl Radical," Sean E. Mikel, Titus V. Albu, Journal of Undergraduate Chemistry Research 2006, 5, 75-81.

 

15.  "Efficient Molecular Mechanics for Chemical Reactions: Multiconfiguration Molecular Mechanics Using Partial Electronic Structure Hessians," Hai Lin, Jingzhi Pu, Titus V. Albu, Donald G. Truhlar, Journal of Physical Chemistry A 2004, 108, 4112-4124.

DOI URL: http://dx.doi.org/10.1021/jp049972+ 

 

14.  "Force Filed Variations along the Torsional Coordinates of CH3OH and CH3CHO," Titus V. Albu, Donald G. Truhlar, Journal of Molecular Spectroscopy 2003, 219, 129-131.

DOI URL: http://dx.doi.org/10.1016/S0022-2852(03)00034-1 

 

13.  "Carbon Tunneling from a Single Quantum State," Peter S. Zuev, Robert S. Sheridan, Titus V. Albu, Donald G. Truhlar, David A. Hrovat, Weston Thatcher Borden, Science 2003, 299, 867-870.

DOI URL: http://dx.doi.org/10.1126/science.1079294 

For commentary on this work, also see:

"Chemical Reactions Involving Quantum Tunneling", R. J. McMahon, Science 2003, 299, 833.
"Carbon can tunnel, too" in Science & Technology Concentrates, Chemical and Engineering News 81(6), 24 (Feb. 10, 2003).

"Do Heavy Nuclei See Light at the End of the Tunnel", R. Berger, Angew. Chem. Int. Ed. 2004, 43, 398.

 

12.  "Dynamics of 1,2-Hydrogen Migration in Carbenes and Ring Expansion in Cyclopropylcarbenes," Titus V. Albu, Benjamin J. Lynch, Donal G. Truhlar, Alan C. Goren, David A. Hrovat, Weston Thatcher Borden, Robert A. Moss, Journal of Physical Chemistry A 2002, 106, 5323-5338.

DOI URL: http://dx.doi.org/10.1021/jp020544i 

 

11.  "Dopants in Diamond Nanoparticles and Bulk Diamond. Density Functional Study of Substitutional B, N, P, SB, S, PN, O, NN, and Interstitial H," Titus V. Albu, Alfred B. Anderson, John C. Angus, Journal of The Electrochemical Society 2002, 149, E143-E147.

DOI URL: http://dx.doi.org/10.1149/1.1464122 

 

10.  "Molecular Mechanics for Chemical Reactions: A Standard Strategy for Using Multiconfiguration Molecular Mechanics for Variational Transition State Theory with Optimized Multidimensional Tunneling," Titus V. Albu, Jose C. Corchado, Donald G. Truhlar, Journal of Physical Chemistry A 2001, 105, 8465-8487.

DOI URL: http://dx.doi.org/10.1021/jp011951h 

 

9.  "Studies of Model Dependence in an Ab Initio Approach to Uncatalyzed Oxygen Reduction and the Calculation of Transfer Coefficients," Titus V. Albu, Alfred B. Anderson, Electrochimica Acta 2001, 46, 3001-3013.

DOI URL: http://dx.doi.org/10.1016/S0013-4686(01)00515-1 

 

8.  "Catalytic Effect of Platinum on Oxygen Reduction. An Ab Initio Model Including Electrode Potential Dependence," Alfred B. Anderson, Titus V. Albu, Journal of The Electrochemical Society 2000, 147, 4229-4238.

DOI URL: http://dx.doi.org/10.1149/1.1394046 

 

7.  "Ab Initio Determination of Reversible Potentials and Activation Energies for Outer-Sphere Oxygen Reduction to Water and the Reverse Oxidation Reaction," Alfred B. Anderson, Titus V. Albu, Journal of the American Chemical Society 1999, 121, 11855-11863.

DOI URL: http://dx.doi.org/10.1021/ja992735d 

 

6.  "Ab Initio Approach to Calculating Activation Energies as Functions of Electrode Potential. Trial Application to Four-Electron Reduction of Oxygen," Alfred B. Anderson, Titus V. Albu, Electrochemistry Communications 1999, 1, 203-206.

DOI URL: http://dx.doi.org/10.1016/S1388-2481(99)00039-9 

 

5.  "Thermal Behaviour of Some Solid Coordination Compounds with Malic Acid as Ligand," Titus V. Albu, Ioana Mīndru, Luminita Patron, Eugen Segal, Maria Brezeanu, Thermochimica Acta 1999, 235-240, 340-341.

DOI URL: http://dx.doi.org/10.1016/S0040-6031(99)00268-3 

 

4.  "Thermal Stability and Non-Isothermal Decomposition Kinetics of a Polynuclear Metal-Alkoxide Precursor of Cobalt Ferrite," Ioana Mīndru, Titus V. Albu, Luminita Patron, Eugen Segal, Maria Brezeanu, Revue Roumaine de Chimie 1997, 42, 505-510.

 

3.  "Coordination Compounds with Tartaric Acid as Ligand. I. Homonuclear Coordination Compounds of Co(II)," Corina Onutu, Titus V. Albu, Eugen Segal, Luminita Patron, Revue Roumaine de Chimie 1997, 42, 271-276.

 

2.  "Thermal Behaviour and Non-Isothermal Decomposition Kinetics of Some Nd(III) Coordination Compounds," Titus V. Albu, Silvia Plostinaru, Luminita Patron, Eugen Segal, Journal of Thermal Analysis 1997, 50, 425-430.

DOI URL: http://dx.doi.org/10.1007/BF01980502 

 

1.  "Thermal Behaviour of Some Derivatives of Malic Acid with Calcium and Strontium," Titus V. Albu, Luminita Patron, Eugen Segal, Journal of Thermal Analysis 1997, 48, 359-366.

DOI URL: http://dx.doi.org/10.1007/BF01979280