Publications

Last updated: 13 February 2024

See also my google scholarship profile.

Table of Contents

2020's

1. [MDC24] D. Magero, A.M.H.M. Dargouth, and M.E. Casida, J. Photochem. Photobio. A: Chem. 451, 115502 (2024). DOI: 10.1016:j.jphotochem.2024.115502 journal link, Preprint: https://arxiv.org/abs/2311.01704.

"Test of the Orbital-Based LI3 Index as a Predictor of the Height of the 3MLCT -> 3MC Transition-State Barrier for Gas-Phase [Ru(NˆN)3]2+ 

2. [PBEC23] A. Ponra, C. Bakasa, A.J. Etindele, and M.E. Casida, J. Chem. Phys. 159, 244306 (2023). DOI: 10.1063/5.0173572 Preprint: https://arxiv.org/abs/2309.00887
   "Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): Investigation of the Transferability of Integrals in ``Simple'' DFT-Based Approaches to Multi-Determinantal Problems''

3. [TASC23] W. Taouali, K. Alimi, A.S. Nangraj, and M.E. Casida, J. Comp. Chem. 44, 2130 (2023), DOI: 10.1002/jcc.27186. Preprint: https://arxiv.org/abs/2305.18085
   "Density-Functional Theory (DFT) and Time-Dependent DFT Study of the Chemical and Physical Origins of Key Photoproperties of End-Group Derivatives of the Nonfullerene Bulk Heterojunction Organic Solar Cell Acceptor Molecule IDIC"

4. [NSK+23] Asma Sindhoo Nangraj, Saima Sipy, Abbas Khan, Gurudeeban Selvaraj, Mark Earl Casida, and Dongqing Wei, Database 2023, 1 (2023). DOI: 10.1093/database/baad063/7303975
   "ESOMIR: a curated database of biomarker genes and miRNAs associated with esophageal cancer"

5. [PEMC23] Abraham Ponra, Anne Justine Etindele, Ousmanou Motapon, and Mark E. Casida, Adv. Quant. Chem. 8, pages 351-372 (2023), DOI: 10.1016/bs.aiq.2023.02.004, preprint: https://arxiv.org/abs/2212.10358
   "Binding Energies for Successive Addition Reaction of .OH with C60: A Laboratory for Testing Frontier Molecular Orbital Theory"

6. [OPEC23] Nabila B. Oozeer, Abraham Ponra, Anne Justine Etindele, and Mark Earl Casida, Pure Appl. Chem. 95, 213 (2023). https://doi.org/10.1515/pac-2022-1109, preprint: https://arxiv.org/abs/2211.16027
   "A New Freely-Downloadable Hands-on Density-Functional Theory Workbook Using a Freely-Downloadable Version of deMon2k"

7. [MMAC22] Denis Magero, Tarek Mestiri, Kamel Alimi, and Mark E. Casida, a chapter in the book Green Chemistry and Computational Chemistry: Shared Lessons in Sustainability, edited by Liliana Mammino (Elsevier: Amsterdam, 2022), pp. 115-145. https://arxiv.org/abs/2004.03345
   ''Computational Studies of Ruthenium and Iridium Complexes for Energy Sciences and Progress on Greener Alternatives''

8. [PEMC21] Abraham Ponra, Anne Justine Etindele, Ousmanou Motapon, and Mark E. Casida, "Practical Treatment of Singlet Oxygen with Density-Functional Theory and the Multiplet-Sum Method" , Theo. Chem. Acc. 140, 154 (2021). DOI: 10.1007/s00214-021-02852-8. arXiv preprint, journal link 

9. [DCZ+21] Ala Aldin M. H. M. Darghouth, Mark E. Casida, Xi Zhu, Bhaarathi Natarajan, Haibin Su, Alexander Humeniuk, and Roland Mitrić, "Effect of Varying the TD-lc-DFTB Range-Separation Parameter on Charge and Energy Transfer in a Model Pentacene/Buckminsterfullerene Heterojunction", J. Chem. Phys. 154, 054102 (2021). In the special issue on Excitons: Energetics and Spatio-temporal Dynamics https://doi.org/10.1063/5.0024559, arXiv preprint

10. [LC21] Latévi Max Lawson Daku and Mark Earl Casida, ''Modeling the Physical Properties of Environmentally-Friendly Optical Magnetic Switches: DFT and TD-DFT", a chapter in the book Green Chemistry and Computational Chemistry: Shared Lessons in Sustainability, edited by Liliana Mammino (Elsevier), in press. Preprint: https://arxiv.org/abs/1201.2398 

11. [MMAC21] Denis Magero, Tarek Mestiri, Kamel Alimi, and Mark E. Casida, ''Computational Studies of Ruthenium and Iridium Complexes for Energy Sciences and Progress on Greener Alternatives'', a chapter in the book Green Chemistry and Computational Chemistry: Shared Lessons in Sustainability, edited by Liliana Mammino (Elsevier), in press. Preprint: https://arxiv.org/abs/2004.03345 

2010's

1. [TZCA19] Walid Taouali, Sami Znaidia, Mark E. Casida, and Kamel Alimi, ''Rational Design of (D-A) Copolymers towards High Efficiency Organic Solar Cells: DFT and TD-DFT Study'',  J. Mol. Graph. Model. 89, 139 (2019). DOI: https://doi.org/10.1016/j.jmgm.2019.03.014 

2. [DCJ+18] Ala Aldin M. H. M. Darghouth, Gabriela Calinao Correa, Sacha Juillard, Mark E. Casida, Alexander Humeniuk, and Roland Mitrić, "Davydov-Type Excitonic Effects on the Absorption Spectra of Parallel-Stacked and Herringbone Aggregates of Pentacene: Time-Dependent Density-Functional Theory and Time-Dependent Density-Functional Tight Binding"m  J. Chem. Phys. 149, 134111 (2018). DOI: doi: 10.1063/1.5025624.  Preprint: arXiv preprint. 

3. [TCDA18] W. Taouali, Mark E. Casida, Ala Aldin H. M. H. Darghouth, and K. Alimi, "Theoretical design of new molecules with a low band-gap for solar cell applications: DFT and TD-DFT study"  Comp. Mater. Sci. 150 54 (2018). DOI: DOI:10.1016/j.commatsci.2018.03.038. 

4. [MCA+17] Denis Magero, Mark E. Casida, George Amolo, Nicholas Makau, and Lusweti Kituyi, "Partial Density of States Ligand Field Theory (PDOS-LFT): Recovering a LFT-Like Picture and Application to Photoproperties of Ruthenium(II) Polypyridine Complexes" J. Photochem. Photobiol. A, 348, 305 (2017). Preprint: https://arxiv.org/abs/1707.03665

5. [TCC+17] Walid Taouali, Mark E. Casida, M. Chemek, Ayoub Haj Said, and Kamel Alimi, "Theoretical Investigation of Oligomer Structure and Properties for [4-(Methxyphenyl)acetonitrile]n (n=1-5)",  J. Mol. Modeling 23, 41 (2017).  DOI: DOI:10.1007/s00894-017-3227-x. 

6. [MC17] Hemanadhan Myneni and Mark E. Casida, "On the Calculation of Δ < S2 > for Electronic Excitations in Time-Dependent Density-Functional Theory",  Comput. Phys. Comm. 213, 72 (2017). DOI: DOI:10.1016/j.cpc.2016.12.011 

7. [DCT+15] Ala Aldin M.H.M. Darghouth, Mark E. Casida, Walid Taouali, Kamel Alimi, Mathias P. Ljungberg, Peter Koval, Daniel Sánchez-Portal, and Dietrich Foerster, ''Assessment of Density-Functional Tight-Binding Ionization Potentials and Electron Affinities of Molecules of Interest for Organic Solar Cells Against First-Principles GW Calculations'',  Computation 3, 616 (2015). (Proceedings of the 16th International Conference on Density Functional Theory and its Applications, 31 August - 4 September 2015, Debrecen, Hungary)

8. [VFC15] O. Valsson, C. Filippi, and M. E. Casida, ''Regarding the use and misuse of retinal protonated Schiff base photochemistry as a test case for time-dependent density-functional theory'',  J. Chem. Phys. 142, 144104 (2015). DOI: DOI:10.1063/1.4916354.

9. [CH15] Mark E. Casida and Miquel Huix-Rotllant, ''Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What is Missing in, and Corrections to, the TD-DFT Adiabatic Approximation'' , in Topics in Current Chemistry, special volume on Density-Functional Methods for Excited States, edited by Nicolas Ferré, Michael Filatov, and Miquel Huix-Rotllant, (Springer, 2015). DOI: DOI:10.1007/128_2015_632. See also our preliminary work: [HC10] Miquel Huix-Rotllant and Mark E. Casida, "Formal Foundations of Dressed Time-Dependent Density-Functional Theory for Many-Electron Excitations", Preprint: arXiv:1008.1478v1 [cond-mat.mes-hall] 9 Aug 2010.

10. [WJL+14] C. Muhavini Wawire, Damien Jouvenot, Frédérique Loiseau, Pablo Baudin, Sébastien Liatard, Lydia Njenga, Geoffrey Kamau, and Mark E. Casida, "Density-Functional Study of Lumininescence in Polypyridine Ruthenium Complexes",  J. Photochem. and Photobiol. A 276, 8 (2014) DOI: 10.1016/j.jphotochem.2013.10.018  . (Note that the journal has incorrectly marked 2013 instead of 2014 when they published this volume.)

11. [NGC+12] Bhaarathi Natarajan, Luigi Genovese, Mark E. Casida, Thierry Deutsch, Olga N. Burchak, Christian Philouze, and Maxim Y. Balakirev, "Wavelet-Based Linear-Response Time-Dependent Density-Functional Theory" , Chem. Phys. 402, 29 (2012).  DOI: 10.1016/j.chemphys.2012.03.024 Preprint: arXiv:1108.3475v1

12. [NCGD11] Bhaarathi Natarajan, Mark E. Casida, Luigi Genovese, Mark E. Casida, and Thierry Deutsch, "Wavelets for Density-Functional Theory and Post-Density-Functional-Theory Calculations", in  Theoretical and Computational Methods in Modern Density Functional Theory, edited by Amlan K. Roy (Nova Science Publishers: 2012), chapter 13. Preprint: arXiv:1110.4853v1

13. [CH12] Mark E. Casida and Miquel Huix-Rotllant, "Progress in Time-Dependent Density-Functional Theory" ,  Annu. Rev. Phys. Chem. 63, 287 (2012).  DOI: 10.1146/annurev-physchem-032511-143803 Preprint:  arXiv:1108.0611v1

14.  [CND11] Mark E. Casida, Bhaarathi Natarajan, and Thierry Deutsch, "Non-Born-Oppenheimer dynamics and conical intersections", 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).  Preprint:  http://arxiv.org/abs/1102.1849.

15. [HIRC11] Miquel Huix-Rotllant, Andrei Ipatov, Angel Rubio, and Mark E. Casida, "Assessment of Dressed Time-Dependent Density-Functional Theory for the Low-Lying Valence States of 28 Organic Chromophores", Chem. Phys. 391, 120 (2011).  DOI: 10.1016/j.chemphys.2011.03.019 . Preprint: http://arxiv.org/abs/1101.0291

16. [HNI+10] Miquel Huix-Rotllant, Bhaarathi Natarajan, Andrei Ipatov, C. Muhavini Wawire, Thierry Deutsch, and Mark E. Casida, "Assessment of Noncollinear Spin-Flip Tamm-Dancoff Approximation Time-Dependent Density-Functional Theory for the Photochemical Ring-Opening of Oxirane",  Phys. Chem. Chem. Phys. 12, 12811-12825 (2010). DOI: 10.1039/C0CP00273A 

2000's

1. [CCJ09] Mark E. Casida, Henry Chermette, and Denis Jacquemin, "Preface: Time-Dependent Density-Functional Theory for Molecules and Molecular Solids" (Introduction for the Theochem Special Volume on TDDFT, Guest Editors M. E. Casida, H. Chermette, and D. Jacquemin) ,  J. Mol. Struct. (Theochem) 914, 1 (2009).  DOI: 10.1016/j.theochem.2009.08.013.

2. [C09] Mark E. Casida, "Review: Time-Dependent Density-Functional Theory for Molecules and Molecular Solids",  J. Mol. Struct. (Theochem) 914, 3 (2009).  DOI: 10.1016/j.theochem.2009.08.018.

3. [ICJC09] Andrei Ipatov, Felipe Cordova, Loïc Joubert Doriol, and Mark E. Casida, "Excited-State Spin-Contamination in Time-Dependent Density-Functional Theory for Molecules with Open-Shell Ground States",  J. Mol. Struct. (Theochem) 914, 60 (2009). DOI: 10.1016/j.theochem.2009.07.036

4. [TTR+08] Enrico Tapavicza, Ivano Tavernelli, Ursula Rothlisberger, Claudia Filippi, and Mark E. Casida, "Mixed time-dependent density-functional theory/classical surface hopping study of oxirane photochemistry", J. Chem. Phys. 129, 124108 (2008). DOI: 10.1063/1.2978380.

5. [C08] Mark E. Casida, "TDDFT for Excited States", in Computational Methods in Catalysis and Materials Science, part of the IDECAT Course book series, Philippe Sautet and Rutger A. van Santen, editors (Wiley-VCH: 2008).

6. [CJI+07] Felipe Cordova, L. Joubert Doriol, Andrei Ipatov, Mark E. Casida, Claudia Filippi, and Alberto Vela, "Troubleshooting Time-Dependent Density-Functional Theory for Photochemical Applications: Oxirane",  J. Chem. Phys. 127, 164111 (2007).  DOI: 10.1063/1.2786997 . Preprint: arXiv:0708.1381v1 [cond-mat.other] 10 Aug 2007

7. [ZBF+07] Samir Zein, Serguei A. Borshch, Paul Fleurat-Lessard, Mark E. Casida, and Henry Chermette, "Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by DFT methods: All the same?", J. Chem. Phys. 126, 014105 (2007).  DOI: 10.1002/cphc.200400584.

8. [CIC06] M.E. Casida, A. Ipatov, and F. Cordova, "Linear-Response Time-Dependent Density-Functional Theory for Open-Shell Molecules", 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.  Preprint: preprint

9. [IFP+06] Andrei Ipatov, Antony Fouqueau, Carlos Perez del Valle, Felipe Cordova, Mark E. Casida, Andreas M. Köster, Alberto Vela, and Christine Jödicke Jamorski, ''Excitation Energies from an Auxiliary-Function Formulation of Time-Dependent Density-Functional Response Theory with Charge Conservation Constraint'', J. Molec. Struct. (Theochem) 762, 179 (2006).  DOI: 10.1016/j.theochem.2005.07.034.

10. [LVH+05] Latévi Max Lawson Daku, Alfredo Vargas, Andreas Hauser, Antony Fouqueau, and Mark E. Casida, ''Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2'-bipyridine) Complex",  ChemPhysChem 6, 1393 (2005). DOI: 10.1002/cphc.200400584 .

11. [GBF+05] Georg Ganzenmüller, Nabil Berkaïne, Antony Fouqueau, Mark E. Casida, and Markus Reiher, "Comparison of Density Functionals for Differences Between the High (5T2g) and Low (1A1g) Spin States of Iron(II) Coordination Compounds: IV. Results for the Ferrous Complexes [Fe(L)('NHS4')]",  J. Chem. Phys. 122, 234321 (2005).  DOI: 10.1063/1.1927081 .

12. [FCL+05] Antony Fouqueau, Mark E. Casida, Latevi Max Lawson Daku, Andreas Hauser, and Frank Neese, "Comparison of Density Functionals for Energy and Structural Differences Between the High [5T2g: (t2g)4(eg)2] and Low [1A1g: (t2g)6(eg)0] Spin States of Iron(II) Coordination Compounds: II. More Functionals and the Hexaminoferrous Cation, [Fe(NH3)6]2+", J. Chem. Phys. 122, 044110 (2005).  DOI: 10.1063/1.1839854

13. [C05] Mark E. Casida, "Propagator Corrections to Adiabatic Time-Dependent Density-Functional Theory Linear Response Theory",  J. Chem. Phys. 122, 054111 (2005).  DOI: 10.1063/1.1836757 .

14. [FMC+04] Antony Fouqueau, Sébastien Mer, Mark E. Casida, Latevi Max Lawson Daku, Andreas Hauser, Tsonka Mineva, and Frank Neese, "Comparison of Density Functionals for Energy and Structural Differences Between the High [5T2g: (t2g)4(eg)2] and Low [1A1g: (t2g)6(eg)0] Spin States of the Hexaquoferrous Cation, [Fe(H2O)6]2+", J. Chem. Phys. 120, 9473 (2004).  This article was selected for the May 15, 2004 issue of Virtual Journal of Biological Physics Research. The Virtual Journal, which is published by the American Physical Society and the American Institute of Physics in cooperation with numerous other societies and publishers, is an edited compilation of links to articles from participating publishers, covering a focused area of frontier research. You can access the Virtual Journal at http://www.vjbio.org.  DOI: 10.1063/1.1710046 .

15. [JC04] Christine Jödicke Jamorski and Mark E. Casida, "Time-Dependent Density Functional Theory Investigation of the Fluorescence Behavior as a Function of Alkyl Chain Size for the 4-(N,N-Dimethylamino)benzonitrile-like Donor-Acceptor Systems 4-(N,N-Diethylamino)benzonitrile and 4-(N,N-Diisoipropylamino)benzonitrile" , J. Phys. Chem. B 108, 7132-7141 (2004).  DOI: 10.1021/jp0307699 .

16. [FCS03] Elisa Fadda, Mark E. Casida, Dennis R. Salahub, "14,15N NMR Shielding Constants from Density-Functional Theory", J. Phys. Chem. A 107, 9924 (2003).  DOI: 10.1021/jp0346099 .

17. [CW04] M.E. Casida and T.A. Wesolowski, "Generalization of the Kohn-Sham Equations with Constrained Electron Density (KSCED) Formalism and its Time-Dependent Response Theory Formulation" ,  Int. J. Quant. Chem. 96, 577 (2004).  DOI: 10.1002/qua.10744 .

18. [FCS03b] E. Fadda, M.E. Casida, and D.R. Salahub, "NMR Shieldings from Sum-Over-States Density-Functional Theory: Further Testing of the 'Loc.3' Approximation",  J. Chem. Phys. 118, 6758 (2003).  DOI: 10.1063/1.1561047 .

19. [FCS03a] E. Fadda, M.E. Casida, and D.R. Salahub, "Time-Dependent Density-Functional Theory as a Foundation for a Firmer Understanding of Sum-Over-States Density-Functional-Perturbation Theory: The 'Loc.3' Approximation",  Int. J. Quant. Chem. 91, 67 (2003).  DOI: 10.1002/qua.10434

20. [HCS02] S. Hamel, M.E. Casida, and D.R. Salahub, "Exchange-only optimized effective potential for molecules from resolution-of-the-identity techniques: Comparison with the local density approximation, with and without asymptotic correction",  J. Chem. Phys. 116, 8276 (2002).  DOI: 10.1063/1.1467900 .

21. [HDCS02] S. Hamel, P. Duffy, M.E. Casida, and D.R. Salahub, "Kohn-Sham Orbitals and Orbital Energies: Fictitious Constructs but Good Approximations All the Same", J. Electr. Spectr. and Related Phenomena 123, 345 (2002).  DOI: 10.1016/S0368-2048(02)00032-4 .

22. [C01] M.E. Casida, "Jacob's ladder for time-dependent density-functional theory: Some rungs on the way to photchemical heaven", in Accurate Description of Low-Lying Molecular States and Potential Energy Surfaces, ACS Symposium Series 828, edited by Mark R. Hoffmann and Kenneth G. Dyall (ACS Press: Washington, D.C., 2002), ISBN 0-8412-3792-1, (Proceedings of ACS Symposium, San Diego, Calif., 2001), pp. 199-220.  Preprint: Download a preprint in PDF format.

23. [VCSC01] I. Vedernikova, M. Claeys, D.R. Salahub, and M.E. Casida, "Excitation processes in alkali-cationized esters: A molecular orbital study", Int. J. Mass Spectroscopy 210/211, 21 (2001).  DOI: 10.1016/S1387-3806(01)00409-2.

24. [HCS01] Sébastien Hamel, Mark E. Casida, and Dennis R. Salahub, "Assessment of the quality of orbital energies in resolution-of-the-identity Hartree-Fock calculations using deMon auxiliary basis sets", J. Chem. Phys. 114, 7342 (2001).  DOI: 10.1063/1.1358865.

25. [CS00] Mark E. Casida and Dennis Salahub, "Asymptotic correction approach to improving approximate exchange-correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra",  J. Chem. Phys. 113, 8918 (2000). DOI: 10.1063/1.1319649.

26. [CGG+00] Mark E. Casida, Fabien Gutierrez, Jingang Guan, Florent-Xavier Gadea, Dennis Salahub, and Jean-Pierre Daudey, "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", J. Chem. Phys. 113, 7062 (2000).  DOI: 10.1063/1.1313558.

27. [GCS00] Jingang Guan, M.E. Casida, and D.R. Salahub, J. Molec. Structure (Theochem), "Time-dependent density-functional theory investigation of excitation spectra of open-shell molecules", 527, 229 (2000).  DOI: 10.1016/S0166-1280(00)00496-6 .  PDF file

1990's

1. [C99b] M.E. Casida, "Reconciling of the DeltaSCF and TDDFT Approaches to Excitation Energies in DFT: A Charge-Transfer Correction for TDDFT with GGA Functionals", in the On-line Workshop Proceedings of the Joint ITP/INT Workshop on Time-Dependent Density Functional Theory,15-17 April 1999, Institute for Theoretical Physics, University of California at Santa Barbara: http://www.itp.ucsb.edu/online/tddft_c99/

2. [C99a] M.E. Casida, "Correlated optimized effective potential treatment of the derivative discontinuity and of the highest occupied Kohn-Sham eigenvalue: A Janak-type theorem for the optimized effective potential method", Phys. Rev. B 59, 4694 (1999) DOI: 10.1103/PhysRevB.59.4694 .

3. [CCS98] M.E. Casida, K.C. Casida, and D.R. Salahub, "Excited-state potential energy curves from time-dependent density-functional theory: A cross-section of formaldehyde's 1A1 manifold" Int. J. Quant. Chem. 70, 933 (1998). (International Journal of Quantum Chemistry, Quantum Chemistry Symposium No. 32, Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory).  DOI: 10.1002/(SICI)1097-461X(1998)70:4/5<933::AID-QUA39>3.3.CO;2-E .  PDF file

4. [CJCS98] M.E. Casida, C. Jamorski, K.C. Casida, and D.R. Salahub, "Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold",  J. Chem. Phys. 108, 4439 (1998).  DOI: 10.1063/1.475855 .

5. [HCC97] C.-H. Hu, D.P. Chong, and M.E. Casida, "The parameterized second-order Green function times screened interaction (pGW2) approximation for calculation of outer valence ionization potentials",  J. Electron Spectr. 85, 39 (1997). DOI: 10.1016/S0368-2048(97)00037-6 .

6. [C96] M.E. Casida, "Time-Dependent Density Functional Response Theory of Molecular Systems: Theory, Computational Methods, and Functionals", in Recent Developments and Applications of Modern Density Functional Theory, edited by J.M. Seminario (Elsevier, Amsterdam, 1996), p. 391.

7. [JCS96] Christine Jamorski, Mark E. Casida, and Dennis R. Salahub, "Dynamic Polarizabilities and Excitation Spectra from a Molecular Implementation of Time-Dependent Density-Functional Response Theory: N2 as a Case Study,  J. Chem. Phys. 104, 5134 (1996) DOI: 10.1063/1.471140 .

8. [GCKS95] Jingang Guan, Mark E. Casida, Andreas M. Koester, and Dennis R. Salahub, "All-Electron Local and Gradient-Corrected Density-Functional Calculations of Nan Dipole Polarizabilities for n=1-6", Phys. Rev. B 52, 2184 (1995) DOI: 10.1103/PhysRevB.52.2184 .

9. [C95b] M.E. Casida, "Time-dependent density-functional response theory for molecules'',  in Recent Advances in Density Functional Methods, Part I, edited by D.P. Chong (Singapore, World Scientific, 1995), p. 155  .  Preprint: postscript preprint

10. [CJB+94] M.E. Casida, C. Jamorski, F. Bohr, J. Guan, and D.R. Salahub, "Optical Properties from Density-Functional Theory", 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.

11. [C95a] Mark E. Casida, "Generalization of the Optimized Effective Potential Model to Include Electron Correlation: A Variational Derivation of the Sham--Schluter Equation for the Exact Exchange-Correlation Potential'', Phys. Rev. A 51, 2005 (1995).  DOI: 10.1103/PhysRevA.51.2005 .

12. [DCCS94] Patrick Duffy, Delano Chong, Mark E. Casida, and Dennis R. Salahub, "Assessment of Kohn--Sham Density-Functional Orbitals as Approximate Dyson Orbitals for the Calculation of Electron-Momentum-Spectroscopy Scattering Cross Sections'',  Phys. Rev. A 50, 4707 (1994).  DOI: 10.1103/PhysRevA.50.4707 .

13. [MMCS94] Vladimir G. Malkin, Olga L. Malkina, Mark E. Casida, and Dennis R. Salahub, "NMR Shielding Tensors Calculated with a Sum-Over-States Density Functional Perturbation Theory (SOS-DFPT)'',  J. Am. Chem. Soc. 94, 5898 (1994) . DOI: 10.1021/ja00092a046 .

14. [GDC+93] Jingang Guan, Patrick Duffy, Jonathan T. Carter, Delano P. Chong, Kim C. Casida, Mark E. Casida, and Michael Wrinn, "Comparison of Local-Density and Hartree-Fock Calculations of Molecular Polarizabilities and Hyperpolarizabilities'',  J. Chem. Phys. 98, 4753 (1993).  DOI: 10.1063/1.464979 .

15. [HC93] John E. Harriman and Mark E. Casida, "Husimi Representation for Stationary States", Int. J. Quant. Chem. 45, 263 (1993) DOI: 10.1002/qua.560450304 .

16. [DCB+92] Patrick Duffy, S.A.C. Clark, C.E. Brion, Mark E. Casida, D.P. Chong, E.R. Davidson, and C. Maxwell, "Electron Momentum Spectroscopy of the Valence Orbitals of Acetylene: Quantitative Comparisons Using Near Hartree-Fock Limit and Correlated Wavefunctions", Chem. Phys. 165, 183 (1992) DOI: 10.1016/0301-0104(92)87036-9 .

17. [DCBC92] P. Duffy, M.E. Casida, C.E. Brion, and D.P. Chong, "Assessment of Gaussian-Weighted Angular Resolution Functions in the Comparison of Quantum Mechanically Calculated Electron Momentum Distributions with Experiment", Chem. Phys. 159, 347 (1992).  DOI: 10.1016/0301-0104(92)87062-E .

18. [CC91b] Mark E. Casida and Delano P. Chong, "Simplified Green-function approximations: Further assessment of a polarization model for second-order calculation of outer-valence ionization potentials in molecules", Phys. Rev. A 44, 5773 (1991).  DOI: 10.1103/PhysRevA.44.5773 .

19. [CC91a] Mark E. Casida and Delano P. Chong, "Quasi-Particle Equation from the Configuration-Interaction (CI) Wave-Function Method", Int. J. Quant. Chem. 40, 225 (1991).  DOI: 10.1002/qua.560400206 .

1980's

1. [CC89c] Mark E. Casida and Delano P. Chong, "Physical interpretation and assessment of of the Coulomb-hole and screened-exchange approximation for molecules",  Phys. Rev. A 40, 4837 (1989) DOI: 10.1103/PhysRevA.40.4837; Erratum, ibid, 44, 6151 (1991) DOI: 10.1103/PhysRevA.44.6151 

2. [CC89b] Mark E. Casida and Delano P. Chong, "Contribution of correlation and relaxation to generalized overlaps for outer-valence ionization", Chem. Phys. 133, 47 (1989) DOI: 10.1016/0301-0104(89)80098-9; Erratum, ibid, 136, 489 (1989) DOI:10.1016/0301-0104(89)80069-2 .

3. [CC89a] Mark E. Casida and Delano P. Chong, "Large r approximation for spherically averaged momentum distributions",  Chem. Phys. 132, 391 (1989) DOI: 10.1016/0301-0104(89)80033-3 .

4. [C88] Mark E. Casida, "Use of Invariants in Bounding 2-Fermion Reduced Density Matrix Eigenvalues", Int. J. Quant. Chem. 33, 53 (1988) DOI: 10.1002/qua.560330106.

5. [CHA87] Mark E. Casida, John E. Harriman, and James L. Anchell, "The Husimi Function for Electron Distributions", Int. J. Quant. Chem. S21, 435 (1987) DOI: 10.1002/qua.560320743 .

6. [CH86] Mark E. Casida and John E. Harriman, "Geometry of Density Matrices. VI. Superoperators and Unitary Invariance", Int. J. Quantum Chem. 33, 161 (1986) DOI: 10.1002/qua.560300202 .

7. [C85] Mark E. Casida, "What Do Local Energy Maps Tell about Local Error?",  Int. J. Quant. Chem. 27, 451 (1985). DOI: 10.1002/qua.560270409.

8. [CC80] Mark Earl Casida and Kim Collins Casida, "Application of a Unified Theory of Gas Chromatrographic Photoionization Detector Response to a 10.2-eV Detector", J. Chromatography 200, 35 (1980). DOI: 10.1016/S0021-9673(00)84915-8.

9. [CCMS80] Mark E. Casida, M.L. Chen, Robert D. MacGregor, and Henry F. Schaefer III, "Walsh's Rules and the Small Bond Angle States of Triatomic Dihydride Molecules", Israel Journal of Chemistry 19, 127 (1980).  DOI: 10.1002/ijch.198000012 .

1970's

1. [TCBS79] Michael Trenary, Mark E. Casida, Bernard R. Brooks, and Henry F. Schaefer III, "Three Isomers of the Al-C2H2 System'',  J. Am. Chem. Soc. 101, 1638 (1979).  DOI: 10.1021/ja00500a067 .