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"Symmetry-Breaking Effects on
Time-Dependent Dynamics: Correct Differential Cross Sections and Other
Properties in H+ + C2H4 at ELab
= 30 eV", McLaurin, P. M., Merritt, R., Dominguez, J. C.,
Teixeira, E. S., Morales, J. A. Physical Chemistry Chemical
Physics 21, 5006 (2019)* |
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"Electron Nuclear Dynamics
Simulations of Proton Cancer Therapy Reactions: Water Radiolysis and Proton-
and Electron-Induced DNA Damage in Computational Prototypes", Texeira, E. S., Uppulury, K., Privett, A., Stopera, C.,
McLaurin, P. M., Morales, J. A. Cancers 10(5),
136 (2018) |
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"Non-Adiabatic Molecular
Dynamics Simulations of Non-Charge-Transfer and Charge-Transfer Scattering in
H+ + CO at ELab = 30
eV", Yan, Y., Morales, J. A. Chinese Journal
of Chemical Physics 31, 300 (2018) |
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"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
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"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
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"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
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"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
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"In Honor of N. Yngve Öhrn: Surveying
Proton Cancer Therapy Reactions with Öhrn’s 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
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"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) |
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“Structure and Photochemistry
of a Bio-inspired Model for Photocatalytic H2O Splitting: Improved
Calculations of the Sobolewski and Domcke’s Chl-Im-Q Model Complex”, S. A. Perera and J. A. Morales, Molecular Physics, 112,
863-867 (2014) |
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"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) |
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"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).
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"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)
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"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)
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"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) |
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"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) |
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"Coherent-States Dynamics of the H+
+ C2H2
Reaction at ELab =
30 eV: A Complete Electron Nuclear Dynamics Investigation" |
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"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). |
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"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). |
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"A Theoretical Investigation on |
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"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). |
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"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) |
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"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)
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"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). |
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"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). |
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"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). |
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"Electron Nuclear Dynamics of H+ + H2O", M. Hedström, J. A. Morales, E. Deumens and
Y. Öhrn, Chemical Physics Letters 279, 241
(1997). |
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"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). |
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“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). |
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"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). |
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"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). |
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"Molecular Vibration State Distribution
in Collisions", J. A. Morales, A. Diz, E. Deumens and Y. Öhrn, Chemical
Physics Letters 233, 392 (1995). |
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"Perturbation Theory without
Functions for the Zeeman Effect in Hydrogen", F. M. Fernandez and J. A. Morales, Physics
Review A 46, 318 (1992). |
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"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). |
