Last update : 5 April 2018

Mark E. Casida Doctoral Students

Ala Aldin M. H. M. Darghouth, PhD Chemistry, Université Grenoble Alpes, 22 December 2017

His thesis entitled,

"Photochemical Modeling of the Formation of Conduction Electrons at a Heterojunction in an Organic Solar Cell,"

was financed by the Iraqi Minister of Higher Education and by Campus France.

Associated publications:

1. Ala Aldin M.H.M. Darghouth, Mark E. Casida, Walid Taouali, Kamel Alimi, Mathias P. Ljungberg, Peter Koval, Daniel Sánchez-Portal, and Dietrich Foerster, Computation 3, 616 (2015). (Proceedings of the 16th International Conference on Density Functional Theory and its Applications, 31 August - 4 September 2015, Debrecen, Hungary) "Assessment of Density-Functional Tight-Binding Ionization Potentials and Electron Affinities of Molecules of Interest for Organic Solar Cells Against First-Principles GW Calculations"
2. W. Taouali, Mark E. Casida, Ala Aldin H. M. H. Darghouth, and K. Alimi, Comp. Mater. Sci. 150 54 (2018). "Theoretical design of new molecules with a low band-gap for solar cell applications: DFT and TD-DFT study"

Denis Magero, PhD Chemistry, Université Grenoble Alpes, 14 December 2017

His thesis entitled,

"Electrochemical and Photochemical Studies of Some Remarkable Ruthenium Complexes,"

was financed by the French Embassy in Kenya. He spent 3 months of each year in Grenoble and the other 9 months of the year in Eldoret, Kenya, where he was (unofficially) co-directed by George Amolo, Nicholas Mikau, and Lusweti Kituyi at the Univestiy of Eldoret in Kenya.

Associated publications:

1. Denis Magero, Mark E. Casida, George Amolo, Nicholas Makau, and Lusweti Kituyi, J. Photochem. Photobiol. A, 348, 305 (2017). Preprint: https://arxiv.org/abs/1707.03665 "Partial Density of States Ligand Field Theory (PDOS-LFT): Recovering a LFT-Like Picture and Application to Photoproperties of Ruthenium(II) Polypyridine Complexes"

Cleophas Muhavini Wawire, PhD Chemistry, Université de Grenoble, 18 June 2012

His thesis entitled,

"Theoretical Investigation of Ruthenium Photosensitizers,"

was financed by the French Embassy in Kenya. He spent 3 months of each year in Grenoble and the other 9 months of the year as Lecturer at the Catholic University of Eastern Africa.

Associated publications:

1. Miquel Huix-Rotllant, Bhaarathi Natarajan, Andrei Ipatov, C. Muhavini Wawire, Thierry Deutsch, and Mark E. Casida, Phys. Chem. Chem. Phys., 12, 12811-12825 (2010).
   1. "Assessment of Noncollinear Spin-Flip Tamm-Dancoff Approximation Time-Dependent Density-Functional Theory for the Photochemical Ring-Opening of Oxirane"
2. C. Muhavini Wawire, Damien Jouvenot, Frédérique Loiseau, Pablo Baudin, Sébastien Liatard, Lydia Njenga, Geoffrey Kamau, and Mark E. Casida, J. Photochem. and Photobiol. A in press, 2013.
   1. "Density-Functional Study of Lumininescence in Polypyridine Ruthenium Complexes"

Bhaarathi Natarajan, PhD Chemistry, Université de Grenoble, 19 January 2012

Her thesis entitled,

"Implementation, Testing, and Application of Time-Dependent Density Functional Theory Algorithms for Gaussian- and Wavelet-Based Programs,"

was financed by the Nanosciences Foundation was codirected (50/50) by myself and by Thierry Deutsch at the French Atomic Energy Commission in Grenoble.

Associated publications:

1. Bhaarathi Natarajan, Mark E. Casida, Luigi Genovese, Mark E. Casida, and Thierry Deutsch,
   1. Theoretical and Computational Methods in Modern Density Functional Theory, edited by Amlan K. Roy (Nova Science Publishers: in press)
   2. arXiv:1110.4853v1
   3. "Wavelets for Density-Functional Theory and Post-Density-Functional-Theory Calculations"
2. Bhaarathi Natarajan, Luigi Genovese, Mark E. Casida, Thierry Deutsch, Olga N. Burchak, Christian Philouze, and Maxim Y. Balakirev,
   1. arXiv:1108.3475v1, Chem. Phys. 402, 29 (2012).
   2. "Wavelet-Based Linear-Response Time-Dependent Density-Functional Theory"
3. Mark E. Casida, Bhaarathi Natarajan, and Thierry Deutsch, http://arxiv.org/abs/1102.1849.
   1. in Fundamentals of Time-Dependent Density-Functional Theory, edited by Miquel Marques, Neepa Maitra, Fernando Noguiera, E.K.U. Gross, and Angel Rubio, Lecture Notes in Physics, Vol. 837 (Springer Verlag: 2011), p. 279.
   2. "Non-Born-Oppenheimer dynamics and conical intersections"
4. Miquel Huix-Rotllant, Bhaarathi Natarajan, Andrei Ipatov, C. Muhavini Wawire, Thierry Deutsch, and Mark E. Casida, Phys. Chem. Chem. Phys., 12, 12811-12825 (2010).
   1. "Assessment of Noncollinear Spin-Flip Tamm-Dancoff Approximation Time-Dependent Density-Functional Theory for the Photochemical Ring-Opening of Oxirane"

Miquel Huix-Rotllant, PhD Chemistry, Université de Grenoble, 19 December 2011

His thesis is entitled,

"Improved correlation kernels for linear-response time-dependent density-functional theory"

It meets all the requirements for the European Label. A part of Miquel's thesis was (unofficially) codirected by Prof. Angel Rubio. In the final year of his thesis, Miquel did a 3 month stage with Angel's group in San Sebastian, Spain. On 28 November 2012, Miquel was one of 2 students from the École Doctorale de la Chimie et du Vivant to receive a prize for best thesis defended during his year. This Prix de Thèse was awarded by the Directeurs des écoles doctorales de l'Université de Grenoble before an audience comprised of representatives of the entire University of Grenoble.

Associated publications:

1. Mark E. Casida and Miquel Huix-Rotllant,
   1. arXiv:1108.0611v1, Annu. Rev. Phys. Chem. 63, 287 (2012).
   2. "Progress in Time-Dependent Density-Functional Theory"
2. Miquel Huix-Rotllant, Andrei Ipatov, Angel Rubio, and Mark E. Casida, http://arxiv.org/abs/1101.0291, Chem. Phys., 391, 120 (2011).
   1. "Assessment of Dressed Time-Dependent Density-Functional Theory for the Low-Lying Valence States of 28 Organic Chromophores"
3. Miquel Huix-Rotllant and Mark E. Casida, arXiv:1008.1478v1 [cond-mat.mes-hall] 9 Aug 2010.
   1. "Formal Foundations of Dressed Time-Dependent Density-Functional Theory for Many-Electron Excitations"
4. Miquel Huix-Rotllant, Bhaarathi Natarajan, Andrei Ipatov, C. Muhavini Wawire, Thierry Deutsch, and Mark E. Casida, Phys. Chem. Chem. Phys., 12, 12811-12825 (2010).
   1. "Assessment of Noncollinear Spin-Flip Tamm-Dancoff Approximation Time-Dependent Density-Functional Theory for the Photochemical Ring-Opening of Oxirane"

Felipe Cordova, PhD Chemistry, Université Joseph Fourier, 30 October 2007

Felipe was my second official doctoral student. His thesis is entitled,

"Photochemistry from Density-Functional Theory"

Associated publications:

1. Andrei Ipatov, Felipe Cordova, Loïc Joubert Doriol, and Mark E. Casida, J. Mol. Struct. (Theochem) 914, 60 (2009).
   1. "Excited-State Spin-Contamination in Time-Dependent Density-Functional Theory for Molecules with Open-Shell Ground States"
2. Felipe Cordova, L. Joubert Doriol, Andrei Ipatov, Mark E. Casida, Claudia Filippi, and Alberto Vela, J. Chem. Phys. 127, 164111 (2007).
   1. "Troubleshooting Time-Dependent Density-Functional Theory for Photochemical Applications: Oxirane"
3. M.E. Casida, A. Ipatov, and F. Cordova, in Time-Dependent Density-Functional Theory, edited by M.A.L. Marques, C. Ullrich, F. Nogueira, A. Rubio, and E.K.U. Gross, Lecture Notes in Physics (Springer: Berlin, 2006), pp. 243-257.
   1. Linear-Response Time-Dependent Density-Functional Theory for Open-Shell Molecules
4. Andrei Ipatov, Antony Fouqueau, Carlos Perez del Valle, Felipe Cordova, Mark E. Casida, Andreas M. Köster, Alberto Vela, and Christine Jödicke Jamorski, J. Molec. Struct. (Theochem), 762, 179 (2006).
   1. ''Excitation Energies from an Auxiliary-Function Formulation of Time-Dependent Density-Functional Response Theory with Charge Conservation Constraint''

Antony Fouqueau, PhD Chemistry, Université Joseph Fourier, 3 March 2005

Antony was my first official doctoral student. His thesis is entitled,

"Étude théorique de complexes de Fer par la théorie de la fonctionnelle de la densité : Application au problème de piégeage de spin"

Associated publications:

1. Andrei Ipatov, Antony Fouqueau, Carlos Perez del Valle, Felipe Cordova, Mark E. Casida, Andreas M. Köster, Alberto Vela, and Christine Jödicke Jamorski, J. Molec. Struct. (Theochem), 762, 179 (2006).
   1. ''Excitation Energies from an Auxiliary-Function Formulation of Time-Dependent Density-Functional Response Theory with Charge Conservation Constraint''
2. Latévi Max Lawson Daku, Alfredo Vargas, Andreas Hauser, Antony Fouqueau, and Mark E. Casida, ChemPhysChem 6, 1393 (2005).
   1. ''Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2'-bipyridine) Complex"
3. Georg Ganzenmüller, Nabil Berkaïne, Antony Fouqueau, Mark E. Casida, and Markus Reiher, J. Chem. Phys. 122, 234321 (2005).
   1. "Comparison of Density Functionals for Differences Between the High (⁵T_2g) and Low (¹A_1g) Spin States of Iron(II) Coordination Compounds: IV. Results for the Ferrous Complexes [Fe(L)('NHS₄')]"
4. Antony Fouqueau, Mark E. Casida, Latevi Max Lawson Daku, Andreas Hauser, and Frank Neese, J. Chem. Phys. 120, 044110 (2005)
   1. "Comparison of Density Functionals for Energy and Structural Differences Between the High [⁵T_2g: (t_2g)⁴(e_g)²] and Low [¹A_1g: (t_2g)⁶(e_g)⁰] Spin States of Iron(II) Coordination Compounds: II. More Functionals and the Hexaminoferrous Cation, [Fe(NH₃)₆]²⁺"
5. Antony Fouqueau, Sébastien Mer, Mark E. Casida, Latevi Max Lawson Daku, Andreas Hauser, Tsonka Mineva, and Frank Neese, J. Chem. Phys. 120, 9473 (2004).
   1. "Comparison of Density Functionals for Energy and Structural Differences Between the High [⁵T_2g: (t_2g)⁴(e_g)²] and Low [¹A_1g: (t_2g)⁶(e_g)⁰] Spin States of the Hexaquoferrous Cation, [Fe(H₂O)₆]²⁺"

Elisa Fadda, PhD Chemistry, Université de Montréal, October 2003

The official research director for Elisa's thesis, entitled

"A new SOS-DFPT approximation for NMR shielding calculations: the Loc. 3 correction applied to the catalytic mechanism of Serine Proteases"

was Dennis R. Salahub. We estimate that my contribution to the direction of this thesis was about 75%.

Associated publications:

1. Elisa Fadda, Mark E. Casida, Dennis R. Salahub, J. Phys. Chem. A 107, 9924 (2003).
   1. "^14,15N NMR Shielding Constants from Density-Functional Theory"
2. E. Fadda, M.E. Casida, and D.R. Salahub, J. Chem. Phys. 118, 6758 (2003).
   1. "NMR Shieldings from Sum-Over-States Density-Functional Theory: Further Testing of the 'Loc.3' Approximation"
3. E. Fadda, M.E. Casida, and D.R. Salahub, Int. J. Quant. Chem. 91, 67 (2003).
   1. "Time-Dependent Density-Functional Theory as a Foundation for a Firmer Understanding of Sum-Over-States Density-Functional-Perturbation Theory: The 'Loc.3' Approximation"

Sébastien Hamel, PhD Physics, Université de Montréal, August 2002

The official research director for Sébastien's thesis, entitled

"Énergies orbitalaires Kohn-Sham amélior&eacut;es à l'aide du potentiel effectif optimisé, avec applications dans la théorie de la fonctionnelle de la densité dépendante du temps"

was Dennis R. Salahub. We estimate that my contribution to the direction of this thesis was about 75%.

Associated publications:

1. S. Hamel, M.E. Casida, and D.R. Salahub, J. Chem. Phys. 116, 8276 (2002).
   1. "Exchange-only optimized effective potential for molecules from resolution-of-the-identity techniques: Commparison with the local density approximation, with and without asymptotic correction"
2. S. Hamel, P. Duffy, M.E. Casida, and D.R. Salahub, J. Electr. Spectr. and Related Phenomena 123, 345 (2002).
   1. "Kohn-Sham Orbitals and Orbital Energies: Fictitious Constructs but Good Approximations All the Same"
3. Sébastien Hamel, Mark E. Casida, and Dennis R. Salahub, J. Chem. Phys. 114, 7342 (2001).
   1. "Assessment of the quality of orbital energies in resolution-of-the-identity Hartree-Fock calculations using deMon auxiliary basis sets"

Jingang Guan, PhD Chemistry, Université de Montréal, September 1999

Jingang first did his Master's thesis at the Université de Montréal under the official direction of Dennis R. Salahub and then remained in the same group to do his PhD thesis. His Master's thesis was submitted in September 1994 and was entitled

"Density-Functional Study of Sodium Cluster Polarizabilities"

was Dennis R. Salahub. I estimate that my contribution to the direction of this Master's thesis was about 75%. I also contributed to the direction of his thesis, entitled

"Time-Dependent Density-Functional Study of Absorption Spectra of Open-Shell Molecules and Alkali Metal Clusters"

I estimate that my contribution to the direction of his Master's thesis was around 66%.

Associated publications:

1. Mark E. Casida, Fabien Gutierrez, Jingang Guan, Florent-Xavier Gadea, Dennis Salahub, and Jean-Pierre Daudey, J. Chem. Phys. 113, 7062 (2000).
   1. "Charge-transfer correction for improved time-dependent local density approximation excited-state potential energy curves: Analysis within the two-level model with illustration for H₂O and LiH"
2. J. Guan, M.E. Casida, and D.R. Salahub, J. Molec. Structure (Theochem), 527, 229 (2000).
   1. "Time-dependent density-functional theory investigation of excitation spectra of open-shell molecules"
3. Jingang Guan, Mark E. Casida, Andreas M. Koester, and Dennis R. Salahub, Phys. Rev. B 52, 2184 (1995).
4. "All-Electron Local and Gradient-Corrected Density-Functional Calculations of Na_n Dipole Polarizabilities for n=1-6"
5. M.E. Casida, C. Jamorski, F. Bohr, J. Guan, and D.R. Salahub, in Theoretical and Computational Modeling of NLO and Electronic Materials, edited by S.P. Karna and A.T. Yeates (ACS Press: Washington, D.C., 1996), (Proceedings of ACS Symposium, Washington, D.C., 1994), p. 145.
   1. "Optical Properties from Density-Functional Theory"
6. Jingang Guan, Patrick Duffy, Jonathan T. Carter, Delano P. Chong, Kim C. Casida, Mark E. Casida, and Michael Wrinn, J. Chem. Phys. 98, 4753 (1993).
   1. "Comparison of Local-Density and Hartree-Fock Calculations of Molecular Polarizabilities and Hyperpolarizabilities''

Patrick Duffy, PhD Chemistry, University of British Columbia, March 1995

The official research directors for Patrick's thesis, entitled

"A Combined Experimental and Theoretical Study of the Electronic Structure of Molecules by Electronic Momentum Spectroscopy and Density Functional Theory"

were Chris Brion and Delano P. Chong. I estimate that my contribution to the direction of this thesis was around 33%.

Associated publications:

1. Patrick Duffy, Delano Chong, Mark E. Casida, and Dennis R. Salahub, Phys. Rev. A 50, 4707 (1994).
   1. "Assessment of Kohn--Sham Density-Functional Orbitals as Approximate Dyson Orbitals for the Calculation of Electron-Momentum-Spectroscopy Scattering Cross Sections''
2. Jingang Guan, Patrick Duffy, Jonathan T. Carter, Delano P. Chong, Kim C. Casida, Mark E. Casida, and Michael Wrinn, J. Chem. Phys. 98, 4753 (1993).
   1. "Comparison of Local-Density and Hartree-Fock Calculations of Molecular Polarizabilities and Hyperpolarizabilities''
3. Patrick Duffy, S.A.C. Clark, C.E. Brion, Mark E. Casida, D.P. Chong, E.R. Davidson, and C. Maxwell, Chem. Phys. 165, 183 (1992).
   1. "Electron Momentum Spectroscopy of the Valence Orbitals of Acetylene: Quantitative Comparisons Using Near Hartree-Fock Limit and Correlated Wavefunctions"
4. P. Duffy, M.E. Casida, C.E. Brion, and D.P. Chong, Chem. Phys. 159, 347 (1992).
   1. "Assessment of Gaussian-Weighted Angular Resolution Functions in the Comparison of Quantum Mechanically Calculated Electron Momentum Distributions with Experiment"