Selected Publications

 

"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)

"Coherent States/Density Functional Theory Approach to Molecular Dynamics", K. Tsereteli, Y. Yan , and J. A. Morales, Chemical Physics Letters 420, 54-59 (2006)

"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. Martínez, Journal of Physical Chemistry A 105, 2842 (2001).

 

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

 

"Electron Nuclear Dynamics of H+ + H2O", M. Hedström, J. A. Morales, E. Deumens and Y. Öhrn, 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. Öhrn, Journal of Chemical Physics 107, 6146 (1997).

 

Endyne: Electron Nuclear Dynamics Simulations, Manual for the Version 2 Release 8”, E. Deumens, T. Helgaker, A. Diz, H. Taylor, J. Oreiro, B. Mogensen, J. A. Morales, R. Longo and Y. Öhrn, 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. Öhrn, 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. Öhrn, Journal of Chemical Physics 103, 9968 (1995).

 

 "Molecular Vibration State Distribution in Collisions", J. A. Morales, A. Diz, E. Deumens and Y. Öhrn, 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).

 

 

 

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