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Juan Ignacio Rodríguez Hernández
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ADF2017, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands
EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ...
ADF. Available online: http://www. scm. com (accessed on 20 April 2020), 2014
4902014
Chirality in bare and passivated gold nanoclusters
IL Garzón, JA Reyes-Nava, JI Rodriguez-Hernandez, I Sigal, MR Beltrán, ...
Physical Review B 66 (7), 073403, 2002
2162002
ADF2017
EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ...
SCM, Theoretical Chemistry, 2017
1972017
A high performance grid-based algorithm for computing QTAIM properties
JI Rodríguez, RFW Bader, PW Ayers, C Michel, AW Götz, C Bo
Chemical Physics Letters 472 (1-3), 149-152, 2009
1792009
Indices for predicting the quality of leaving groups
PW Ayers, JSM Anderson, JI Rodriguez, Z Jawed
Physical Chemistry Chemical Physics 7 (9), 1918-1925, 2005
1602005
How ambiguous is the local kinetic energy?
JSM Anderson, PW Ayers, JI Rodriguez Hernandez
The Journal of Physical Chemistry A 114 (33), 8884-8895, 2010
1512010
Chirality, defects, and disorder in gold clusters
IL Garzón, MR Beltrán, G González, I Gutıerrez-González, K Michaelian, ...
The European Physical Journal D-Atomic, Molecular, Optical and Plasma …, 2003
1422003
An efficient method for computing the QTAIM topology of a scalar field: The electron density case
JI Rodríguez
Journal of computational chemistry 34 (8), 681-686, 2013
1022013
Theoretical Chemistry
EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ...
Vrije Universiteit, Amsterdam, The Netherlands https://www. scm. com, 2014
1012014
An efficient grid‐based scheme to compute QTAIM atomic properties without explicit calculation of zero‐flux surfaces
JI Rodríguez, AM Köster, PW Ayers, A Santos‐Valle, A Vela, G Merino
Journal of computational chemistry 30 (7), 1082-1092, 2009
822009
Virial theorem in the Kohn–Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies
JI Rodríguez, PW Ayers, AW Götz, FL Castillo-Alvarado
The Journal of chemical physics 131 (2), 2009
582009
ADF2014. SCM. Theoretical Chemistry. Vrije Universiteit. Amsterdam
EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, O Baseggio, D Bashford, ...
The Netherlands, 2014
412014
Numerical integration of exchange-correlation energies and potentials using transformed sparse grids
JI Rodriguez, DC Thompson, PW Ayers, AM Köster
The Journal of chemical physics 128 (22), 2008
392008
Amsterdam Density Functional, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands
EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ...
URL http://www. scm. com. Accessed 3, 17, 2006
332006
Amsterdam density functional, SCM, theoretical chemistry
EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ...
Vrije Universiteit, Amsterdam, The Netherlands, URL http://www. scm. com …, 2013
312013
SM, M
EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ...
Swart, D. Swerhone, G. te Velde, V. Tognetti, P. Vernooijs, L. Versluis, L …, 2017
272017
ADF2008. 01
EJ Baerends, J Autschbach, A Berces, FM Bickelhaupt, C Bo, ...
SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands …, 2008
262008
Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands
EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ...
Manuscript received: January 28, 2019
252019
ADF2009. 01
EJ Baerends, J Autschbach, D Bashford, A Bérces, FM Bickelhaupt, C Bo, ...
SCM, Theoretical Chemistry, VrijeUniversiteit, Amsterdam, The Netherlands, 2009
252009
Structural and electronic properties of the P3HT–PCBM dimer: A theoretical Study
I Gutiérrez-González, B Molina-Brito, AW Götz, FL Castillo-Alvarado, ...
Chemical Physics Letters 612, 234-239, 2014
242014
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