J. Morales

发表

The onset of dissociation in the aqueous LiOH clusters: a solvation study with the effective fragment potential model and quantum mechanics methods

Akihiko Yoshikawa, Jorge A. Morales, A. Yoshikawa, 2004 .

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

J. Morales, A. Perera, 2016 .

New massively parallel linear-response coupled-cluster module in ACES III: application to static polarisabilities of closed-shell molecules and oligomers and of open-shell radicals

J. Morales, A. Perera, P. Verma, 2015 .

Some Recent Developments in the Simplest-Level Electron Nuclear Dynamics Method: Theory, Code Implementation, and Applications to Chemical Dynamics

J. Morales, Christopher Stopera, Thomas V. Grimes, 2013 .

A theoretical investigation on the Ti(H2O)n0,1+(n=1–5) clusters by density functional theory methods

J. Morales, Ju-Guang Han, 2006 .

A theoretical investigation on the Cr(H2O)n0,1+(n=1–4) clusters by density functional theory methods

J. Morales, Ju-Guang Han, 2005 .

Flow dynamics and magnetic induction in the von-Kármán plasma experiment

J. Pinton, W. Bos, J. Morales, 2014, Journal of Plasma Physics.

The effect of shaping on RFP dynamics

K. Schneider, W. Bos, J. Morales, 2017 .

Magnetohydrodynamically generated velocities in confined plasma

K. Schneider, W. Bos, J. Morales, 2015 .

Structure and photochemistry of a bio-inspired model for photocatalytic H2O splitting: Improved calculations of the Sobolewski and Domcke's Chlorophyll-Imidazole-Benzoquinone model complex

J. Morales, A. Perera, 2014 .

Massively parallel implementations of coupled-cluster methods for electron spin resonance spectra. I. Isotropic hyperfine coupling tensors in large radicals.

J. Morales, A. Perera, P. Verma, 2013, The Journal of chemical physics.

In honour of N. Yngve Öhrn: surveying proton cancer therapy reactions with Öhrn's electron nuclear dynamics method. Aqueous clusters radiolysis and DNA-base damage by proton collisions1

J. Morales, A. Perera, Christopher Stopera, 2015 .

A computational study on CunN0,±1 (n=1–4) clusters by density functional methods

J. Morales, Liu-si Sheng, Yunwu Zhang, 2003 .

Electron nuclear dynamics of proton collisions with DNA/RNA bases at ELab = 80 keV: A contribution to proton cancer therapy research

J. Morales, A. Privett, A. J. Privett, 2014 .

Dynamics for the dynamic Frank Harris: Exploring H+ + CF4 at Elab = 20 and 30 eV

J. Morales, B. Maiti, S. Perera, 2009 .

Electron nuclear dynamics of H+ + H2O collisions

E. Deumens, J. Morales, Y. Öhrn, 1997 .

INVITED ARTICLE Some coherent-states aspects of the electron nuclear dynamics theory: past and present

J. Morales, 2010 .

Electron nuclear dynamics with plane wave basis sets: complete theory and formalism

J. Morales, Erico S. Teixeira, 2020, Theoretical Chemistry Accounts.

Benchmark coupled-cluster g-tensor calculations with full inclusion of the two-particle spin-orbit contributions.

J. Gauss, J. Morales, A. Perera, 2017, The Journal of chemical physics.

Non-adiabatic molecular dynamics simulations of non-charge-transfer and charge-transfer scattering in H+ +CO2 at ELab=30 eV

Yun-An Yan, J. Morales, 2018, Chinese Journal of Chemical Physics.

Dynamics of H+ + CO at E(Lab) = 30 eV.

J. Morales, B. Maiti, Christopher Stopera, 2012, The Journal of chemical physics.

Dynamics of H+ + N2 at E(Lab) = 30 eV.

J. Morales, B. Maiti, Christopher Stopera, 2011, The Journal of chemical physics.

Electron nuclear dynamics of H+ + CO2 (000) → H+ + CO2 (v1v2v3) at ELab = 20.5-30 eV with coherent-states quantum reconstruction procedure.

J. Morales, Patrick M McLaurin, 2020, Physical chemistry chemical physics : PCCP.

Symmetry-breaking effects on time-dependent dynamics: correct differential cross sections and other properties in H+ + C2H4 at ELab = 30 eV.

J. Morales, Patrick M McLaurin, Erico S. Teixeira, 2019, Physical chemistry chemical physics : PCCP.

Electron nuclear dynamics of proton collisions with methane at 30 eV

E. Deumens, J. Morales, D. Jacquemin, 1997 .

Coherent-states dynamics of the H+ + HF reaction at ELab = 30 eV: A complete electron nuclear dynamics investigation

J. Morales, B. Maiti, R. Sadeghi, 2007 .

Electron Nuclear Dynamics Simulations of Proton Cancer Therapy Reactions: Water Radiolysis and Proton- and Electron-Induced DNA Damage in Computational Prototypes

J. Morales, Karthik Uppulury, Christopher Stopera, 2018, Cancers.

Exploring water radiolysis in proton cancer therapy: Time-dependent, non-adiabatic simulations of H+ + (H2O)1-6

J. Morales, Christopher Stopera, A. Privett, 2017, PloS one.

Electron nuclear dynamics of H++H2 collisions at Elab=30 eV

E. Deumens, J. Morales, Y. Öhrn, 1995 .

The formation of new silicon cages: a semiempirical theoretical investigation

J. Morales, Liu-si Sheng, Yunwu Zhang, 2003 .

H+ + NO(vi = 0) → H+ + NO(vf = 0–2) at ELab = 30 eV with canonical and Morse coherent states

J. Morales, B. Maiti, Christopher Stopera, 2012 .

Coherent-states dynamics of the H+ + C2H2 reaction at ELab = 30 eV : A complete electron nuclear dynamics investigation

Yun-An Yan, J. Morales, B. Maiti, 2005 .

Temporally stable rotational coherent states for molecular simulations. I. Spherical and linear rotor cases.

J. Morales, Christopher Stopera, 2020, The Journal of chemical physics.

Some coherent-states aspects of the electron nuclear dynamics theory: past and present

J. Morales, 2010 .

Time-dependent density-functional theory method in the electron nuclear dynamics framework

J. Morales, S. Perera, Thomas V. Grimes, 2010 .

Valence-bond/coherent-states approach to the charge equilibration model I. Valence-bond models for diatomic molecules.

J. Morales, 2009, The journal of physical chemistry. A.

On rotational coherent states in molecular quantum dynamics

E. Deumens, J. Morales, Y. Öhrn, 1999 .

Molecular vibrational state distributions in collisions

E. Deumens, J. Morales, Y. Öhrn, 1995 .

Coherent states/density functional theory approach to molecular dynamics

Yun-An Yan, J. Morales, K. Tsereteli, 2006 .

Perturbation theory for the Stark effect in a two-dimensional hydrogenlike atom

F. Fernández, J. Morales, 1992 .

Vibrational motion in isotopomers of the HeH+ molecular ion: An application of the electron nuclear dynamics method

J. Morales, G. Bergson, Y. Öhrn, 1997 .

A theoretical investigation on fullerene-like phosphorus clusters

J. Morales, Ju-Guang Han, 2004 .

Dynamics for the Dynamic Frank Harris : Exploring

J. Morales, B. Maiti, S. Perera, 2009 .

Simulation of confined magnetohydrodynamic flows with Dirichlet boundary conditions using a pseudo-spectral method with volume penalization

Kai Schneider, Jorge A. Morales, Matthieu Leroy, 2014, J. Comput. Phys..

Simulation of confined magnetohydrodynamic flows using a pseudo-spectral method with volume penalization

Kai Schneider, Jorge A. Morales, Matthieu Leroy, 2012 .

A New Approach to Reactive Potentials with Fluctuating Charges: Quadratic Valence-Bond Model

T. Martínez, J. Morales, 2004 .