Dr. Jorge A. Morales
Title: Associate Professor
Education: Ph.D., University of Florida, 1997
Postdoctoral Study, University of Illinois, 19982001
Research Area: Theoretical Chemistry and Chemical Physics
Office: Chemistry 039
Phone: 8068343094
Email: jorge.morales@ttu.edu
Webpage: Research Group
Personal Web Page
Principal Research Interests
 Novel CoherentStates Theory for Nuclear and Electronic Degrees of Freedom
 Direct, TimeDependent, CoherentStates Molecular Dynamics
 Hybrid Quantum/Classical Methods
 Quantum Chemistry Studies of Molecular Clusters
Toward such a goal, we are developing a novel Q/C methodology that permits making transitions from quantum to classical treatments in a gradual and continuous way; we attain such flexibility by exploiting the properties of coherent states (CS). Broadly speaking, CS are sets of quantum states that permit expressing quantum dynamical equations in a classiclike format in terms of generalized positions and momenta. Some CS are also quasiclassical if their generalized positions and momenta obey classical mechanics. A CSformulated dynamics is still quantum but in a classiclike format as close to classical mechanics as possible; furthermore, if a quasiclassical CS is employed for a molecular region and/or a degree of freedom then a classical dynamics with a quantum state is obtained and a Q/C partition is created.
A highlight of creativity in our CS efforts is the original formulation of novel types of CS to implement such a CS dynamics. Whereas nearly all previous chemical research on CS has mostly dealt with the celebrated Glauber CS to describe nuclear motions, we are endeavoring for the creation and/or use of novel types of CS for all types of particles (nuclei and electrons) and for all types of dynamics (translational, rotational, vibrational, electronic). Our CS dynamics is being implemented into the program CSDYN (= CS Dynamics). CSDYN is a complex code that contains original CS capabilities, novel CS/density functional theory routines and libraries, and compute grid implementations for Microsoft Windows® and Red Hat Linux® operating systems inter alia.
Our current projects include:
 A CS/Density Functional Theory Approach to Ab Initio Molecular Dynamics
 A ValenceBond/CS Formulation of a Generalized Charge Equilibration Models
 A CS Transition Probability Amplitude Procedure to Evaluate Reaction Properties
 The Compute Grid Implementation of Our CS Dynamics
 Simulations of Aqueous MetalIon Clusters
 Computational Studies on Pure NonMetal and Metal/NonMetal Clusters
Representative Publications
 "New Massively Parallel LinearResponse CoupledCluster Module in ACES III: Application to Static Polarizabilities of ClosedShell Molecules and Oligomers and of OpenShell 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 LinearResponse CoupledClusterTheory Module in ACES III: First Application to the Static Polarizabilities of the C_{20} Isomers and of the Biphospholylidene Dioxide and Disulfide Oligomers", A. Perera and J. A. Morales, Advances in Quantum Chemistry, Vol. 72, Chapter 3, Pages: 2960 (2016), ISSN 00653276, 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 Öhrn: Surveying Proton Cancer Therapy Reactions with Öhrn's Electron Nuclear Dynamics Method. Aqueous Clusters Radiolysis and DNABases Damage by Proton Collisions", P. M. McLaurin, A. Privett, C. Stopera, T. V. Grimes, A. Perera and J. A. Morales, Molecular Physics 113, 297313 (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, 8288, (2014)
 "Structure and Photochemistry of a Bioinspired Model for Photocatalytic H2O Splitting: Improved Calculations of the Sobolewski and Domcke's ChlImQ Model Complex", S. A. Perera and J. A. Morales, Molecular Physics, 112, 863867 (2014)
 "Massively Parallel Implementations of CoupledCluster Methods for Electron Spin Resonance Spectra I: Isotropic Hyperfine Coupling Tensors in Large Radicals", P. Verma, A. Perera and J. A. Morales, Accepted for Publication in The Journal of Chemical Physics (2013)
 "Some Recent Developments in the SimplestLevel 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, 113194 (2013)
 "Dynamics of H^{+} + NO(v_{i}= 0)=NO(v_{f }(02) at E_{Lab} = 30 eV with Canonical and Morse Coherent States",C. Stopera, B. Maiti, and J. A. Morales, Chemical Physics Letters, 551, 4249 (2012)
 "Dynamics of H^{+} + CO at E_{Lab} = 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^{+} + N_{2} at E_{Lab} = 30 eV", C. Stopera, B. Maiti, T. V. Grimes, P. M. McLaurin and J. A. Morales, Journal of Chemical Physics, 134, 224308 (2011)
 "Some CoherentStates Aspects of the Electron Nuclear Dynamics Theory: Past and Present", J. A. Morales, Molecular Physics, 108, 31993211 (2010)
 "TimeDependent DensityFunctional 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, 188195 (2010)
 "ValenceBond/CoherentStates Approach to The Charge Equilibration Model I. ValenceBond Models for Diatomic Molecules", J. A. Morales, Journal of Physical Chemistry A, 113, 60046015 (2009)
 "A Theoretical Investigation on Fullerenelike Phosphorus Clusters", J. G. Han and J. A. Morales, Chemical Physics Letters, 396/13, 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 ValenceBond Model", J. A. Morales and T. J. Martinez, Journal of Physical Chemistry A, 108, 3076 (2004)
 "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^{+} + H_{2} Collisions at E_{Lab} = 30 eV", J. A. Morales, A. Diz, E. Deumens and Y. Öhrn, Journal of Chemical Physics, 103, 9968 (1995)
 "Perturbation Theory without Functions for the Zeeman Effect in Hydrogen", F. M. Fernandez and J. A. Morales, Physics Review A, 46, 318 (1992)
Department of Chemistry & Biochemistry

Address
1204 Boston Avenue, Lubbock, TX 794091061 
Phone
806.742.3067  Fax: 806.742.1289