Dr. Jorge A. Morales
Title: 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
 Simulations of Proton Cancer Therapy Reactions
 TimeDependent, Variational, Direct, NonAdiabatic Chemical Dynamics
 Novel CoherentStates Theory for Nuclear and Electronic Degrees of Freedom
 CoupledCluster Theory
 Quantum Computing for Quantum Chemistry
The main focus of our present research efforts is the direct, timedependent simulation of chemical reactions. In that approach, a reaction is simulated in the same way the process evolves in “real life” (i.e. by evaluating instantaneously the reaction evolution and its acting molecular forces “on the fly”, without the cumbersome timeindependent predetermination of potential energy surfaces). In the main, quantum mechanics is the theoretical framework of our simulations. However, even with the current computer technology, full quantummechanics descriptions of large chemical systems remain impractical and recurrences to more feasible classicalmechanics treatments are inevitable. Therefore, we advocate a generalized quantum/classical (Q/C) approach to ab initio molecular mechanics where molecular degrees of freedom and/or molecular regions are distributed into quantum and classical treatments. Degrees of freedom less critical for quantum effects (e.g. nuclear translational, rotational and vibrational motions under some circumstances) and/or a peripheral molecular region not housing quantum processes can be treated via classical mechanics with added quantum corrections. Conversely, the central region containing quantum phenomena (e.g. tunneling) must be described quantummechanically.
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 methods are implemented in our code PACE (PythonAccelerated Coherent states Electronnuclear dynamics). PACE embodies various cuttingedge techniques in computer sciences such as a mixed programming language (Python for logic flow and Fortran and C++ for numerical calculations), intra and internode parallelization, and the OED/ERD atomic integral package from the ACES III/IV program.
Representative Publications
 Temporally Stable Rotational Coherent States for Molecular Simulations I. Spherical and Linear Rotor Cases, C. Stopera and J. A. Morales, Journal of Physical Chemistry152, 134112 (2020).
 Electron Nuclear Dynamics with Plane Wave Basis Sets: Complete Theory and Formalism, E. S. Teixeira and J. A. Morales, Theoretical Chemistry Accounts139, 73 (2020).
 SymmetryBreaking Effects on TimeDependent Dynamics: Correct Differential Cross Sections and Other Properties in H^{+} + C_{2}H_{4} at E_{Lab} = 30 eV, P. M. McLaurin, R. Merritt, J. C. Dominguez, E. S. Teixeira, and J. A. Morales, Physical Chemistry Chemical Physics (2019).
 NonAdiabatic Molecular Dynamics Simulations of NonChargeTransfer and ChargeTransfer Scattering in H^{+} + CO_{2} at E_{Lab} = 30 eV, Y. Yan and J. A. Morales, Chinese Journal of Chemical Physics (2018).
 Electron Nuclear Dynamics Simulations of Proton Cancer Therapy Reactions: Water Radiolysis and Proton and ElectronInduced DNA Damage in Computational Prototypes, E. S. Teixeira, K. Uppulury, A. Privett, C. Stopera, P. M. McLaurin, and J. A. Morales, Cancers10(5), 136 (2018).
 Benchmark CoupledCluster gTensor Calculations with Full Inclusion of the TwoParticle SpinOrbit Contributions, A. Perera, J. Gauss, P. Verma, and J. A. Morales, Journal of Chemical Physics146, 164104 (2017).
 Exploring water radiolysis in proton cancer therapy: Timedependent, nonadiabatic simulations of H^{+} + (H_{2}O)_{16}, A. Privett, E. S. Teixeira, C. Stopera and J. A. Morales, PLOS ONE 12(4): e0174456 (2017).
 "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 
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806.742.3067