Selected Publications

      

"Exploring water radiolysis in proton cancer therapy: Time-dependent, non-adiabatic simulations of H+ + (H2O)1-6",  Privett, A., Teixeira, E. S., Stopera, C., Morales, J. A.  PLOS ONE 12(4): e0174456 (2017) https://doi.org/10.1371/journal.pone.0174456

 

"Benchmark coupled-cluster g-tensor calculations with full inclusion of the two-particle spin-orbit contributions",  Perera, A., Gauss, J., Verma, P., Morales, J. A.  Journal of Chemical Physics 146, 164104 (2017). http://doi.org/10.1063/1.4979680

"New Massively Parallel Linear-Response Coupled-Cluster Module in ACES III: Application to Static Polarizabilities of Closed-Shell Molecules and Oligomers and of Open-Shell Radicals", P. Verma, A. Perera and J. A. Morales, Molecular Physics (2016). http://dx.doi.org/10.1080/00268976.2015.1126367

"Implementation of a Parallel Linear-Response Coupled-Cluster-Theory Module in ACES III: First Application to the Static Polarizabilities of the C20 Isomers and of the Biphospholylidene Dioxide and Disulfide Oligomers", A. Perera and J. A. Morales, Advances in Quantum Chemistry, Vol. 72, Chapter 3, Pages: 29-60 (2016), ISSN 0065-3276, ISBN 9780128039847, http://dx.doi.org/10.1016/bs.aiq.2015.06.008 , http://www.sciencedirect.com/science/article/pii/S0065327615000350

 

"In Honor of N. Yngve Íhrn: Surveying Proton Cancer Therapy Reactions with Íhrnĺs Electron Nuclear Dynamics Method. Aqueous Clusters Radiolysis and DNA-Bases Damage by Proton Collisions", P. M. McLaurin, A. Privett, C. Stopera, T. V. Grimes, A. Perera and J. A. Morales, Molecular Physics 113, 297-313 (2015). http://dx.doi.org/10.1080/00268976.2014.938709

 

"Electron Nuclear Dynamics of Proton Collisions with DNA/RNA Bases at ELab =80 keV: A Contribution to Proton Cancer Therapy Research", A. Privett and J. A. Morales, Chemical Physics Letters 603, 82-88, (2014)

 

ôStructure and Photochemistry of a Bio-inspired Model for Photocatalytic H2O Splitting: Improved Calculations of the Sobolewski and Domckeĺs Chl-Im-Q Model Complexö, S. A. Perera and J. A. Morales, Molecular Physics,  112, 863-867 (2014)

 

"Massively Parallel Implementations of Coupled-Cluster Methods for Electron Spin Resonance Spectra I: Isotropic Hyperfine Coupling Tensors in Large Radicals", P. Verma, A. Perera and J. A. Morales, Journal of Chemical Physics 139, 174103 (2013)

 

"Some Recent Developments in the Simplest-Level Electron Nuclear Dynamics Method: Theory, Code Implementation, and Applications to Chemical Dynamics", C. Stopera, T. V. Grimes, P. M. Mclaurin, A. Privett and J. A.  Morales, Advances in Quantum Chemistry, Vol. 66, Chapter 3, 113-194 (2013).

 

"Dynamics of  H+ + NO (vi = 0) = NO (vf = 0-2) at ELab = 30 eV with Canonical and Morse Coherent States", C. Stopera, B. Maiti, and J. A.  Morales, Chemical Physics Letters, 551, 42-49 (2012)

 

"Dynamics of  H+ + CO at ELab = 30 eV", C. Stopera, B. Maiti, T. V. Grimes, P. M. McLaurin and J. A.  Morales, Journal of Chemical Physics 136, 054304 (2012)

 

"Dynamics of H+ + N2 at ELab = 30 eV", C. Stopera, B. Maiti, T. V. Grimes, P. M. McLaurin and J. A. Morales, Journal of Chemical Physics 134, 224308 (2011)

 

 

"Some Coherent-States Aspects of the Electron Nuclear Dynamics Theory: Past and Present", J. A. Morales, Molecular Physics 108, 3199-3211 (2010)

"Time-Dependent Density-Functional Theory Method in The Electron Nuclear Dynamics Framework", S. A. Perera, P. M. McLaurin, T. V. Grimes, and J. A. Morales, Chemical Physics Letters, 496,  188-195 (2010)

"Valence-Bond/Coherent-States Approach to The Charge Equilibration Model I. Valence-Bond Models for Diatomic Molecules", J. A. Morales, Journal of Physical Chemistry A, 113, 6004-6015 (2009)

"Dynamics for the Dynamic Frank Harris: Exploring H+ + CF4 Reaction at ELab = 20 and 30 eV", B. Maiti, P. M. McLaurin, R. Sadeghi, S. A. Perera and J. A. Morales, International Journal of Quantum Chemistry,109, 3026-3035 (2009)

"Coherent-States Dynamics of the H+ + HF Reaction at ELab = 30 eV: A Complete Electron Nuclear Dynamics Investigation", B. Maiti, R. Sadeghi, A. Austin, and J. A. Morales, Chemical Physics 340, 105-119 (2007)

"A Theoretical Investigation on The Ti(H2O)n0,+1  ( n = 1 - 5 ) Clusters by Density Functional Theory Methods", Ju-Guang Han and J. A. Morales, Chemical Physics 323, 249-258 (2006)

 

"Coherent-States Dynamics of the H+ + C2H2 Reaction at ELab = 30 eV: A Complete Electron Nuclear Dynamics Investigation", J. A. Morales, B. Maiti, Y. Yan, K. Tsereteli, J. Laraque, S. Addepalli, and C. Myers, Chemical Physics Letters 414, 405-411 (2005)

"Grid Implementation of The Electron Nuclear Dynamics Theory: A Coherent-States Chemistry", K. Tsereteli, S. Addepalli, J. Perez and J. A. Morales, Concurring Engineering Research and Applications: Next Generation Concurrent Engineering, ISPE, inc. 469-472, (2005).

 

"A Theoretical Investigation on The Cr(H2O)n0,+1  ( n = 1 - 4 ) Clusters by Density Functional Theory Methods", Ju-Guang Han and J. A. Morales, Journal of Molecular Structure (Theochem) 756, 55-61 (2005).

 

"A Theoretical Investigation on Fullerene-like Phosphorus Clusters", J. G. Han and J. A. Morales, Chemical Physics Letters 396/1-3, 27 (2004).

 

"The Onset of Dissociation in The Aqueous LiOH Clusters: A Solvation Study with the Effective Fragment Potential Model and Quantum Mechanics Methods", A. Yoshikawa and J. A. Morales, Journal of Molecular Structure (Theochem) 681, 27 (2004).

 

"New Approach to Reactive Potentials with Fluctuating Charges: Quadratic Valence-Bond Model", J. A. Morales and T. J. Martinez, Journal of Physical Chemistry A 108, 3076 (2004)

 

"A Computational Study on CuN0, ▒1  ( n = 1 - 4 ) by Density Functional Methods ", J. G. Han , L. Sheng and J. A.  Morales, Chemical Physics 294 (2), 211 (2003)

 

"The Formation of New Silicon Cages: A Semiempirical Theoretical Investigation", J. G. Han, Z. Y. Ren, Z. F. Chen, L. S. Sheng, Y. W. Zhang, J. A. Morales and F. Hagellberg, Journal of Molecular Structure (Theochem) 625 (1-3), 47 (2003).

 

"Classical Fluctuating Charge Theories: The Maximum Entropy Valence Bond Formalism and Relationships to Previous Models", J. A. Morales and T. J. MartÝnez, Journal of Physical Chemistry A 105, 2842 (2001).

 

"On The Rotational Coherent State in Molecular Quantum Dynamics", J. A. Morales, E. Deumens and Y. Íhrn, Journal of Mathematical Physics 40(2), 766 (1999). 

 

"Electron Nuclear Dynamics of H+ + H2O", M. Hedstr÷m, J. A. Morales, E. Deumens and Y. Íhrn, Chemical Physics Letters 279, 241 (1997). 

 

"Electron Nuclear Dynamics of Proton with Methane at 30 eV", D. Jaquemin, J. A. Morales, E. Deumens and Y. Íhrn, Journal of Chemical Physics 107, 6146 (1997).

 

ôEndyne: Electron Nuclear Dynamics Simulations, Manual for the Version 2 Release 8ö, E. Deumens, T. Helgaker, A. Diz, H. Taylor, J. Oreiro, B. Mogensen, J. A. Morales, R. Longo and Y. Íhrn, Software Manual, Quantum Theory Project, University of Florida, Gainesville, Fl 32611 (1997).

 

"Vibrational Motion in Isotopomers of the HeH+ Molecular Ion; an Application of the Electron Nuclear Dynamics Method", G. Bergson, J. L. Calais, J. A. Morales and Y. Íhrn, International Journal of Quantum Chemistry 112 (63), 415 (1997).

 

"Electron Nuclear Dynamics of H+ + H2 Collisions at ELab = 30 eV", J. A. Morales, A. Diz, E. Deumens and Y. Íhrn, Journal of Chemical Physics 103, 9968 (1995).

 

 "Molecular Vibration State Distribution in Collisions", J. A. Morales, A. Diz, E. Deumens and Y. Íhrn, Chemical Physics Letters 233, 392 (1995).

 

  "Perturbation Theory without Functions for the Zeeman Effect in Hydrogen", F. M. Fernandez and J. A. Morales, Physics Review A 46, 318 (1992).

 

 "Perturbation Theory for the Stark Effect in a Two-Dimensional Hydrogenlike Atom", F. M. Fernandez and J. A. Morales, Physics Letters A 165, 314 (1992).

 

 

 

1