Group of Theoretical Chemical Physics
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Group of Theoretical Chemical Physics
Carlos Alberto Cárdenas Valencia
Assistant Professor.
Departamento de Física, Facultad de Ciencias, Universidad de Chile
Las Palmeras 3425, Ñuñoa, Santiago, Chile
Postal Code: Casilla 653, Santiago, Chile
cacarden@gmail.com
cardena@macul.ciencias.uchile.cl
http://tayrona.ciencias.uchile.cl
I am a leader of the group of Theoretical Chemical Physics at the University of
Chile. What it is done in my group quite summarizes my expertise, interests and
achievements. Therefore, as a introduction of myself I prefer to give a short overview of
my group, which I lead with Prof. Patricio Fuentealba. The goals of our group are mainly
the development and application of theoretical methods to study the electronic structure and
dynamics of atoms, molecules, clusters and materials. We are interested in the application
of electronic-structure/quantum-chemistry, in especial density functional theory (DFT), to
understand and quantify phenomena that happen at the atomistic level. Among my research
interests are: i) To give a rational framework with sound physical and mathematical basis to
empirical concepts in chemistry such as electronegativity, hardness, chemical bond,
reactivity, etc. ii) to use ab initio, and lately classical, molecular dynamics to understand
complex phenomena in small to medium systems such a dynamics of chemical reactions
and surfaces, clusters collision and Coulomb explosion of highly charged clusters and
molecules. Lately I have dedicated an important effort to the development of first principle
methods and tools for smart molecular/materials design. Smart molecular design aims for
the inverse development (reverse engineering) of molecules/materials with optimized
properties needed for a given application. For instance, optimizing the fundamental gap of
molecules of semiconductor to achieve a specific application as an optic material or solar
cell, optimize catalytic properties and energy storage capacity.
Our group is highly collaborative and focuses not only on formal aspects but we are always
looking for putting hands on applied problems that ranges from solid state materials, exotic
liquids, molecules, clusters and systems of biological relevance. The group hosts undergrad
and grad students as well as postdoctoral associates which I(had) supervise(d).
I am researcher open to collaborations, most of which I lead, as it can be seen from
the fact that my publications involve more 50 coauthors from every continent and all levels
of seniority. Training and outreach are also priority areas for me. I lecture undergraduate
and graduated courses in physics, chemistry and material sciences. I am currently in charge
of coordinating the renovation and implementation of new laboratories for education in
classical and modern physics of my Department. At the graduate level, every year I lecture
courses on Atomic and molecular physics, Density Functional Theory and atomistic
simulations in several scales.Group of Theoretical Chemical Physics
Besides my own research group I am also member of two outstanding
multidisciplinary Institutes of research. One of them is the Center for the Development of
Nanoscience and Nanotechnology (CEDENNA . http://cedenna.cl), and the other one is
Centro Interdiciplinario de Líquidos Iónicos (CILIS. http://www.cilis.cl). In those groups I
contribute with my expertise in simulations of the matter in the atomistic scale. In
CEDDENA I am a member of the division of physics of clusters and nanostructures and in
CILIS I contribute to develop theoretical strategies to understand the physical chemistry of
ionic liquids and its potential use as nanolubricants.
Every year I organize in Chile “DFT-Days”, an international workshop on
electronic structure. In 2014 it was the fourth edition, which brought together over 20 well
known researchers of the area. I also have good skill “writing” grants which has allowed
me to be granted with about 500000 USD from CONICYT in the last five years.
Background:
Name: Carlos Alberto Cárdenas Valencia (35)
ID document. Colombia: 71315464. Chile: 21525466-6
Date and place of birth: 5 January of 1980 Apartadó, Colombia.
Nationality: Colombian
Current Position:
• Assistant Professor. Department of Physics, Science Faculty, University of Chile
(2010-present)
Educational Background:
• Postdoctoral Associated. Supervisor: Paul Ayers. McMaster University, Canada.
2008-2012.
• Doctor in Molecular Physical Chemistry. Supervisor: Patricio Fuentealba (primary)
and Eduardo Chamorro. Universidad Andrés Bello, Chile. 2004-2007.
• Mechanical Engineer. Supervisor: César Chaves Roldán. Universidad Nacional de
Colombia, Colombia. 1997-2003
Publications:
• Bultinck, P., Jayatilaka, D., & Cárdenas, C. A problematic issue for atoms in
molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in
Molecules and Hirshfeld-I properties. Computational and Theoretical
Chemistry, 2015, 1053, 106–111. doi:10.1016/j.comptc.2014.06.017Group of Theoretical Chemical Physics
• Zadeh, F. H.; Fuentealba, P.; Cardenas, C. A.; Ayers, P., An
Information-Theoretic Resolution of the Ambiguity in the Local Hardness.
Phys. Chem. Chem. Phys. 2014, 16, 6019-6026.
• Echegaray, E.; Rabi, S.; Cárdenas, C.; Zadeh, F. H.; Rabi, N.; Lee, S.;
Anderson, J. S. M.; Toro-Labbe, A.; Ayers, P. W., In pursuit of negative Fukui
functions: molecules with very small band gaps. J Mol Model 2014, 20 (3),
2162.
• Donoso, R.; Cárdenas, C.; Fuentealba, P., Ab InitioMolecular Dynamics
Study of Small Alkali Metal Clusters. The Journal of Physical Chemistry A
2014, 118 (6), 1077-1083.
• Cerda-Monje, A.; Ormazabal-Toledo, R.; Cárdenas, C.; Fuentealba, P.;
Contreras, R., Regional Electrophilic and Nucleophilic Fukui Functions
Efficiently Highlight the Lewis Acidic/Basic Regions in Ionic Liquids. The
journal of physical chemistry B 2014, 118 (13), 3696-3701.
• Bultinck, P.; Cárdenas, C.; Fuentealba, P.; Johnson, P. A.; Ayers, P. W.,
How to Compute the Fukui Matrix and Function for Systems with (Quasi-
)Degenerate States. J Chem Theory Comput 2014, 10 (1), 202-210.
• Aliaga, C.; Fuentealba, P.; Rezende, M. C.; Cárdenas, C., Mechanism of
fluorophore quenching in a pre-fluorescent nitroxide probe: A theoretical
illustration. Chem. Phys. Lett. 2014, 593 (C), 89-92.
• Muñoz, M.; Varas, A.; Cárdenas, C.; Rogan, J.; Fuentealba, P., Performance
of modified Lennard–Jones potential to seed ab initio calculations of small
Cadmium clusters. COMPUTATIONAL AND THEORETICAL CHEMISTRY
2013, 1021 (C), 249-255.
• Bultinck, P., Cárdenas, C., Fuentealba, P., Johnson, P. A., & Ayers, P. W.
(2013). Atomic Charges and the Electrostatic Potential Are Ill-Defined in
Degenerate Ground States. Journal Of Chemical Theory And Computation, In
press, DOI 10.1021–ct4005454. doi:10.1021/ct4005454
• Ayers, P. W., & Cárdenas, C. (2013). Communication: A case where the
hard⁄soft acid⁄base principle holds regardless of acid⁄base strength. THE
JOURNAL OF CHEMICAL PHYSICS, 138(18), 181106.
doi:10.1063/1.4805083
• Echegaray, E., Cárdenas, C., Rabi, S., Rabi, N., Lee, S., Zadeh, F. H., et al.
(2012). In pursuit of negative Fukui functions: examples where the highest
occupied molecular orbital fails to dominate the chemical reactivity. Journal of
Molecular Modeling, 19(7), 2779–2783. doi:10.1007/s00894-012-1637-3Group of Theoretical Chemical Physics
• Cárdenas, C., & Ayers, P. W. (2013). How reliable is the hard–soft
acid–base principle? An assessment from numerical simulations of electron
transfer energies. Physical Chemistry Chemical Physics.
doi:10.1039/c3cp51134k
• Rogelio Cuevas-Saavedra, Debajit Chakraborty, Sandra Rabi, Carlos
Cárdenas, and Paul W. Ayers. Symmetric Nonlocal Weighted Density
Approximations from the Exchange-Correlation Hole of the Uniform Electron
Gas. Journal of Chemical Theory and Computation , 8 (11): 4081-4093, 2012.
DOI: 10.1021/ct300325t.
• Muñoz, F., Cárdenas, C., Rogan, J., Valdivia, J. A., Fuentealba, P., & Kiwi,
M. (2013). Ab Initio Molecular Dynamics Simulations of Ti2 on C20 Collisions
and C20Ti 2 Configurations. The Journal of Physical Chemistry C, 117(8),
4287–4291. doi:10.1021/jp3120786
• Fuentealba, P., & Cárdenas, C. (2013). On the exponential model for energy
with respect to number of electrons. Journal of Molecular Modeling, 19(7),
2849–2853. doi:10.1007/s00894-012-1708-5
• Chakraborty, D., C. Cárdenas, et al. (2012). "Understanding chemical
binding using the Berlin function and the reaction force." Chemical Physics
Letters 539–540(0): 168-171.
• Edison Osorio, Marta B. Ferraro, Ofelia B. Oña, Carlos Cardenas, Patricio
Fuentealba§, and William Tiznado, Assembling small silicon clusters using
criteria of maximum mismatch of the Fukui functions. J. Chem. Theory
Comput., 2011, 7 (12), pp 3995–4001
• C. Cardenas, W. Tiznado, P. W. Ayers and P. Fuentealba. "The Fukui
Potential and the Capacity of Charge and the Global Hardness of Atoms." The
Journal of Physical Chemistry A 115(11): 2325-2331.(2011)
• C. Cardenas, P. W. Ayers and A. Cedillo. "Reactivity indicators for
degenerate states in the density-functional theoretic chemical reactivity theory."
The Journal of Chemical Physics 134(17): 174103-174113.(2011)
• C. Cardenas, P. Ayers, F. De Proft, D. Tozer and P. Geerlings. "Should
negative electron affinities be used for evaluating the chemical hardness?"
Physical Chemistry Chemical Physics 13(6): 2285-2293.(2011)
• C. Cardenas. "The Fukui Potential is a Measure of the Chemical Hardness."
Chemical Physics Letters 513: 127-129.(2011)
• C. Cardenas, N. Rabi, P. W. Ayers, C. Morell, P. Jaramillo and P.
Fuentealba. "Chemical Reactivity Descriptors for Ambiphilic Reagents: DualGroup of Theoretical Chemical Physics
Descriptor, Local Hypersoftness, and Electrostatic Potential." Journal of
Physical Chemistry A 113(30): 8660-8667.(2009)
• C. Cardenas, E. Echegaray, D. Chakraborty, J. S. M. Anderson and P. W.
Ayers. "Relationships between the third-order reactivity indicators in chemical
density-functional theory." Journal of Chemical Physics 130(24): 244105.(2009)
• C. Cardenas, F. De Proft, E. Chamorro, P. Fuentealba and P. Geerlings.
"Theoretical study of the surface reactivity of alkaline earth oxides: Local
density of states evaluation of the local softness." Journal of Chemical Physics
128(3): 034708.(2008)
• P. Fuentealba, E. Chamorro and C. Cardenas. "Further exploration of the
Fukui function, hardness, and other reactivity indices and its relationships
within the Kohn-Sham scheme." International Journal of Quantum Chemistry
107: 37-45.(2007)
• C. Cardenas, E. Chamorro, M. Galvan and P. Fuentealba. "Nuclear fukui
functions from nonintegral electron number calculations." International Journal
of Quantum Chemistry 107: 807-815.(2007)
• C. Cardenas, A. M. Lamsabhi and P. Fuentealba. "Nuclear reactivity indices
in the context of spin polarized density functional theory." Chemical Physics
322: 303-310.(2006)
• E. Chamorro, M. Duque, C. Cardenas, C. Santos, W. Tiznado and P.
Fuentealba. "Condensation of the highest occupied molecular orbital within the
electron localization function domains." Journal of Chemical Sciences 117: 419-
424.(2005)
• C. Cardenas, E. Chamorro and R. Notario. "Nature of bonding in the
cyclization reactions of (2-ethynylphenyl)triazene and 2-ethynylstyrene."
Journal of Physical Chemistry A 109(19): 4352-4358.(2005)
• Paul W. Ayers, Carlos Cárdenas, Allison E. A. Chapman, Shubin Liu, and
Christophe Morell. Molecular Interactions from the Density Functional Theory
for Chemical Reactivity: The Interaction Energy Between Two-Reagents.
Physical Chemistry Chemical Physics, 2012. In Press.
Book Chapters:
• P. Fuentalba and C. Cardenas. ”Density functional theory of chemical
reactivity” in Chemical Modelling: Volume 11, The Royal Society of Chemistry: 2015;
Vol. 11, pp 151-174Group of Theoretical Chemical Physics
• Cardenas, C.; Fuentealba, P. “Isomorphic Local Hardness and
Possible Local Version of Hard–Soft Acids–Bases Principle” in Concepts and Methods
in Modern Theoretical Chemistry, Volume 1: Electronic Structure and Reactivity 2013,
65. Ghosh, Swapan Kumar, and Pratim Kumar Chattaraj Editors. CRC Press.
• P. Fuentealba, C. Cárdenas, and W. Tiznado. “Topological Analysis of the
Fukui Function” in Challenges and Advances in Computational Chemistry and Physics:
Applications of Topological Methods in Molecular Chemistry. 2015, Bernard Silvi et
al. Editors, Springer.
Current Grants:
• Fondecyt Grant 1140313: “Navigating the Chemical Space: A Perturbative
Approach”. Departamento de Física. Facultad de Ciencias. Universidad de Chile.
(2014- 2018) . 250.000 USD
• Fondecyt Grant 11090013: “Describing the Reactivity of Complex Molecular
Systems”. Departamento de Física. Facultad de Ciencias. Universidad de Chile.
(2009- 2013) 250.000 USD
• Associated Researcher: “Theoretical Modeling of Ionic Liquids”. “Interdisciplinary
Center for Ionic Liquids (http://www.cilis.cl)”. (2014-2017), (2011-2014)
• Associated Researcher: “Quantum Chemistry Simulation of Clusteres”. Center for
the Development of Nanoscience and Nanotechnology (http://cedenna.cl/en). (2015-
2019),(2010-2014):
• Coreseracher. Fondecyt Grant 1130202. Exploring the Dynamics and Reactivity of
Atomic and Molecular Clusters. Departamento de Física. Facultad de Ciencias.
Universidad de Chile. (2013-2016). 200.000 USD
Participation in International Meetings (Since 2009).
As an speaker or invited speaker:
• XL Congress of Theoretical Chemists of the Latin Expression QUITEL 2014.
Galápagos, Ecuador. Nov. 23-30, 2014. How reliable is the hard–soft acid–base
principle?
• DFT-Days IV: New Approaches in Theoretical Chemistry. Santiago, Chile, Oct. 3-
4. DFT-Response Functions to Navigate the Chemical Space.Group of Theoretical Chemical Physics
• Congreso Peruano de Química. Arequipa, Perú. Oct. 17-19. Chemical
reactivity descriptors applied to the problem of finding optimal doping positions of
small metal clusters.
• Kathmandu 2012 Workshop on Theoretical Chemistry. Atoms, molecules and
solids: models and concepts. Kathmandu, Nepal. Apr. 30 - May 4, 2012. Navigating
the Hard-Soft Acids-Bases Principle.
• XXXVII Congress of Theoretical Chemists of Latin Expresión. México. Dec. 4-9,
2011. Describing the Reactivity of Complex Molecular Systems: The Balance
Between Electron Transfer and Electrostatic Effects.
• Third International Symposium on Molecular Dynamics and Reactivity. McMaster
University. Canada Jun 24, 2011. A new Strategy to Describe Chemical Reactivity
of Complex Systems
• Navigating Chemical Compound Space for Materials and Bio Design.Workshop IV:
Physical Frameworks for Sampling Chemical Compound Space. IPAM, University
of California Los Angeles. May 16 - 20, 2011. Chemical reactivity descriptors
applied to the problem of finding optimal doping positions of small metal clusters..
• DFT Days: Talks on Density Functional Theory and Electronic Structure. March 31,
2011 A new Strategy to Describe Chemical Reactivity with DFT
• The Seventh Canadian Computational Chemistry Conference (CCCC7) July 20 to
24, 2009. Dalhousie in Halifax, Nova Scotia. Fukui Function and MEP on
Degenerate States
• 92nd Canadian Chemistry Conference and Exhibition. May 30 – June 3, 2009,
Hamilton, Ontario, Canada.
• Chemistry Department. Duke University. Durham, USA. Jul. 30. Navigating the
Hard-Soft Acids-Bases Principle.
As participant and posters.
• 9th Workshop of Computational Chemistry and Molecular Spectroscopy. Oct. 13-
16, 2014, Punta de Tralca, Chile. Roberto Donso, Carlos Cárdenas, and Patricio
Fuentealba. Coulomb Fission of Na8+q Multicharged Cluster.
• 10th Congress of the World Association of Theoretical and Computational Chemists
(WATOC 2014). Oct. 5-10, 2014. Santiago, Chile. Numerical Exploration On The
Lieb-Thirring Bound.
• 10th Congress of the World Association of Theoretical and Computational Chemists
(WATOC 2014). Oct. 5-10, 2014. Santiago, Chile. How Reliable Is The Hard-Soft
Acid-Base Principle.Group of Theoretical Chemical Physics
• March Meeting. American Physical Society. March 3-7. 2014. Denver. USA.
• 5th International Conference on Density Functional Theory and its Applications.
September, 9-11. 2013. Durham, UK.
• 44th World Chemistry Congress. 11th to 16 th August 2013. Istanbul, Turkey.
• XXXVII Congress of Theoretical Chemists of Latin Expresión. Dec. 2-7, 2012.
Natal, Brazil.
• XXXVII Congress of Theoretical Chemists of Latin Expresión. México. Dec. 4-9,
2011. P. Fuentealba, C. Cárdenas and R. Donoso. The richness of the dynamic of
clusters.
• IV Reunión Nacional Sólidos 2011. Tucuman, Argentina. Nov 8-11, 2011. Carlos
Cárdenas, Fannsisco Muñoz, Alejandro Bernardin y Patricio Fuentealba. Hallazgo
Afortunado de un Nuevo Isómero de C20 y una Propuesta para una Macrobucky
ball C240.
• IX Girona Seminar on Electron Density, Density Matrices, and Density Functional
Theory, Girona, Spain. July 5-8. 2010.
• 13th edition of the International Conference on the Applications of Density
Functional Theory in Chemistry and Physics, Lyon 2009 - DFT 2009. C Cardenas
and P. Ayers. Response Function on Degenerate States.
• The Seventh Canadian Computational Chemistry Conference (CCCC7) July 20 to
24, 2009. Dalhousie in Halifax, Nova Scotia. Fukui Function and MEP on
Degenerate States
• 92nd Canadian Chemistry Conference and Exhibition. May 30 – June 3, 2009,
Hamilton, Ontario, Canada.
• 12th International Conference on the applications of Density Functional Theory in
Physics and Chemistry. Ámsterdam August 26-30. 2007. N. Sablon, T. Fievez, C.
Cárdenas, F. De Prof., P.W. Ayers and P. Geerlings.Calculation of Functional
Derivatives with Respect to the External Potential.
• Apropos of Lemaître...Present and future of high-performance computing. Leuven,
Belgium. Wednesday November 15. 2006. C Cárdenas, P. Mignon, N. Sablon, F. de
Prof. And P. Geerlings. Calculation of DFT–Based Reactivity Indexes in Alkaline
Earth Oxide Surfaces.
• Eighth J. J. Giambagi Winter School Part A: Cluster, Molecules Biomolecules and
Materials. July 24-28 de 2006. Buenos AiresGroup of Theoretical Chemical Physics
Mentoring:
• Macarena del Pilar Muñoz, 2011-2013, Estudio de nanoestructuras de Cd y Hg
mediante métodos computacionales, Maestría en Ciencias con mención en Física,
Universidad de Chile.
• Roberto Simon Donoso, 2011-2015, Aplicación de dinámica molecular ab initio en
clusters atómicos. Doctorado en Ciencias con mención en Física, Universidad de
Chile.
• Macarena del Pilar Muñoz, 2013-presente, Diseño molecular mediante derivadas
alquímicas. Doctorado en Ciencias con mención en Física, Universidad de Chile.
• Alejandro Bernardin, 2012. Diseño de pseudoátomos. Física, Universidad de Chile.
• David Inostroza Rojas. Diseño Molecular: Efecto de la Polarizabilidad, 2012.
Física, Universidad de Chile.
Teaching:
Undergraduate:
• Introducción a la Mecánica. Departamento de Física, Facultad de Ciencias.
Universidad de Chile. Semestre II-2014.
• Optica y electromagnetismo. Departamento de Física, Facultad de Ciencias.
Universidad de Chile. Semestre I-2014.
• Optica y electromagnetismo. Departamento de Física, Facultad de Ciencias.
Universidad de Chile. Semestre II-2013.
• Electromagnetismo. Escuela Ciencias Exactas, Departamento de Física, Facultad de
Ciencias. Universidad de Chile. Semestre I-2013.
• Física de Ondas, Oscilaciones y Óptica. Escuela Ciencias Exactas, Departamento de
Física, Facultad de Ciencias. Universidad de Chile. Semestre II-2012.
• Introducción a la Teoría del Funcional de la Densidad. Departamento de Física.
Facultad de Ciencias. Universidad de Chile. Semestre II-2012.
• Electromagnetismo. (FE-303-1). Escuela Ciencias Exactas, Departamento de Física,
Facultad de Ciencias. Universidad de Chile. Semestre I-2012.
• Física de Ondas, Oscilaciones y Óptica.. Escuela Ciencias Exactas, Departamento
de Física, Facultad de Ciencias. Universidad de Chile. Semestre II-2011.
• Física Contemporánea (C-29). Escuela Ciencias Exactas, Departamento de Física,
Facultad de Ciencias. Universidad de Chile. Semestre I-2011.Group of Theoretical Chemical Physics
• Estructura electrónica de la Materia. Departamento de Física. Facultad de
Ciencias. Universidad de Chile. Semestre I-2011.
• Física de Ondas, Oscilaciones y Óptica. Escuela Ciencias Exactas, Departamento de
Física, Facultad de Ciencias. Universidad de Chile. Semestre II-2010.
• Química General. Escuela Ciencias Exactas, Departamento de Física, Facultad de
Ciencias, Universidad de Chile. Semestre I-2010.
• Quantum Chemistry. Department of Chemsitry, Faculty of Science, McMaster
University. Fall 2009.
• Física de Ondas. Departamento de Física, Facultad de Ingeniería, Universidad
Andrés Bello. Semestre II-2007.
• Ayudante de los cursos: Química General, Fisicoquímica y Química Ambiental.
Facultad de Ecología y Recursos Naturales. Universidad Andrés Bello. 2004-2007
Graduate:
• Teoría del Funcional de la Densidad. Departamento de Física. Facultad de Ciencias.
Universidad de Chile. Semestre II-2014.
• Teoría del Funcional de la Densidad. Departamento de Física. Facultad de Ciencias.
Universidad de Chile. Semestre II-2013.
• Introducción a la Física Atómica y Molecular. Departamento de Física. Facultad de
Ciencias. Universidad de Chile. Semestre II-2012.
• Teoría del Funcional de la Densidad. Departamento de Física. Facultad de Ciencias.
Universidad de Chile. Semestre II-2012.
• Teoría del Funcional de la Densidad. Departamento de Física. Facultad de Ciencias.
Universidad de Chile. Semestre II-2011.
• Teoría del Funcional de la Densidad. Departamento de Física. Facultad de Ciencias.
Universidad de Chile. Semestre II-2010.
• Estructura electrónica de la Materia. Departamento de Física. Facultad de Ciencias.
Universidad de Chile. Semestre II-2010.
• Fisicoquímica Avanzada. Departamento de Química, Facultad de Ciencias.
Universidad de Chile. Semestre II-2010.
Awards:
• Sharcnet Reaserch Fellowship: Posdoctoral. McMaster University and Shared
Hierarchical Academia Research Computing Network. Canada. Enero 2008 –
Febrero 2010
• Ph. D. Fellowship. Universidad Andrés Bello. Chile. Abril 2004 – Noviembre 2007Group of Theoretical Chemical Physics
• Ph. D. Fellowship. CONICYT. Chile. 2005.
• Ph. D. Thesis “Chemical Reactivity in the Framework of the Density Functional
Theory”. Summa cum laude”. Universidad Andrés Bello. 2007.
• Mejor Graduado en Ingeniaría Mecánica, cohorte 2003. Universidad Nacional de
Colombia, Sede Medellín. Otorgado por obtener el 4to mejor puntaje nacional en
los “Exámenes de Calidad Para la Educación Superior (ECAES)”. Diciembre 2003
Leadership.
I serve as a reviewer in the following journals:
• Journal of Chemical Physics
• The Journal of Physical Chemistry Letters
• The Journal of Chemical Theory and Computation
• New Journal of Chemistry
• ChemComm
• Journal of Molecular Modeling
Carlos Cárdenas Valencia February 2015.You can also read
