Département de chimie moléculaire

Effect of varying the TD-lc-DFTB range-separation parameter on charge and energy transfer in a model pentacene/buckminsterfullerene heterojunction, Darghouth, Ala Aldin M. H., Casida Mark E., Zhu Xi(朱熹), Natarajan Bhaarathi, Su Haibin(蘇海斌, Humeniuk Alexander, Titov, ii Evgen, Miao Xincheng(缪昕丞, and Mitrić Roland , J. Chem. Phys., Volume 154, p.054102, (2021)

Practical treatment of singlet oxygen with density-functional theory and the multiplet-sum method, Ponra, Abraham, Etindele Anne Justine, Motapon Ousmanou, and Casida Mark E. , Theor Chem Acc, Volume 140, p.154, (2021)

Rational design of (D-A) copolymers towards high efficiency organic solar cells: DFT and TD-DFT study, Taouali, Walid, Casida Mark E., Znaidia Sami, and Alimi Kamel , Journal of Molecular Graphics and Modelling, Volume 89, p.139–146, (2019)

On the calculation of $Δ$〈Ŝ2〉 for electronic excitations in time-dependent density-functional theory., Myneni, Hemanadhan, and Casida Mark E. , Comput. Phys. Commun., Volume 213, p.72–91, (2017)

Theoretical investigation of oligomer structure and optoelectronic properties for [4-(methoxyphenyl)acetonitrile]n (n=1-5)., Taouali, W, Casida Mark E., Chemek M, A Said Haj, and Alimi K , J. Mol. Model., Volume 23, Number 2, p.1–12, (2017)

Regarding the use and misuse of retinal protonated Schiff base photochemistry as a test case for time-dependent density-functional theory., Valsson, Omar, Filippi Claudia, and Casida Mark E. , J. Chem. Phys., Volume 142, Number 14, p.144104/1–144104/13, (2015)

Wavelet-based linear-response time-dependent density-functional theory [Erratum to document cited in CA157:210410]., Natarajan, Bhaarathi, Genovese Luigi, Deutsch Thierry, and Casida Mark E. , Chem. Phys., Volume 436-437, p.63–64, (2014)

Density-functional study of luminescence in polypyridine ruthenium complexes., C Wawire, Muhavini, Damien Jouvenot, Loiseau Frédérique, Baudin Pablo, Liatard Sebastien, Njenga Lydia, Kamau Geoffrey N., and Casida Mark E. , J. Photochem. Photobiol. A Chem., Volume 276, p.8–15, (2013)

Progress in time-dependent density-functional theory., Casida, Mark E., and Huix-Rotllant M , Annu. Rev. Phys. Chem., Volume 63, p.287–323, (2012)

Wavelet-based linear-response time-dependent density-functional theory., Natarajan, Bhaarathi, Genovese Luigi, Casida Mark E., Deutsch Thierry, Burchak Olga N., Philouze Christian, and Balakirev Maxim Y. , Chem. Phys., Volume 402, p.29–40, (2012)

Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores., Huix-Rotllant, Miquel, Ipatov Andrei, Rubio Angel, and Casida Mark E. , Chem. Phys., Volume 391, Number 1, p.120–129, (2011)

Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane., Huix-Rotllant, Miquel, Natarajan Bhaarathi, Ipatov Andrei, C Wawire Muhavini, Deutsch Thierry, and Casida Mark E. , Phys. Chem. Chem. Phys., Volume 12, Number 39, p.12811–12825, (2010)

Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states., Ipatov, Andrei, Cordova Felipe, Doriol Loic Joubert, and Casida Mark E. , J. Mol. Struct. THEOCHEM, Volume 914, Number 1-3, p.60–73, (2009)

Time-dependent density-functional theory for molecules and molecular solids., Casida, Mark E. , J. Mol. Struct. THEOCHEM, Volume 914, Number 1-3, p.3–18, (2009)

Time-dependent density-functional theory for molecules and molecular solids., Casida, Mark E., Chermette Henry, and Jacquemin Denis. , J. Mol. Struct. THEOCHEM, Volume 914, Number 1-3, p.1–2, (2009)

Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry., Tapavicza, Enrico, Tavernelli Ivano, Rothlisberger Ursula, Filippi Claudia, and Casida Mark E. , J. Chem. Phys., Volume 129, Number 12, p.124108/1–124108/19, (2008)

Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: All the same?., Zein, Samir, Borshch Serguei A., Fleurat-Lessard Paul, Casida Mark E., and Chermette Henry. , J. Chem. Phys., Volume 126, Number 1, p.014105/1–014105/13, (2007)

Troubleshooting time-dependent density-functional theory for photochemical applications: Oxirane., Cordova, Felipe, L Doriol Joubert, Ipatov Andrei, Casida Mark E., Filippi Claudia, and Vela Alberto. , J. Chem. Phys., Volume 127, Number 16, p.164111/1–164111/18, (2007)

{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-Diisopropylamino)benzo, Jamorski, Christine Joedicke, and Casida Mark E. , J. Phys. Chem. B, Volume 108, Number 22, p.7132–7141, (2004)

14,15N NMR Shielding Constants from Density Functional Theory., Fadda, Elisa, Casida Mark E., and Salahub Dennis R. , J. Phys. Chem. A, Volume 107, Number 46, p.9924–9930, (2003)

Jacob's ladder for time-dependent density-functional theory: some rungs on the way to photochemical heaven., Casida, Mark E. , ACS Symp. Ser., Volume 828, Number Low-Lying Potential Energy Surfaces, p.199–220, (2002)

Optical properties from density-functional theory., Casida, Mark E., Jamorski Christine, Bohr Frederic, Guan Jingang, and Salahub Dennis R. , ACS Symp. Ser., Volume 628, Number Nonlinear Optical Materials, p.145–163, (1996)

Nuclear Magnetic Resonance Shielding Tensors Calculated with a Sum-over-States Density Functional Perturbation Theory., Malkin, Vladimir G., Malkina Olga L., Casida Mark E., and Salahub Dennis R. , J. Am. Chem. Soc., Volume 116, Number 13, p.5898–5908, (1994)

Three isomers of the aluminum-acetylene system., Trenary, Michael, Casida Mark E., Brooks Bernard R., and III. Henry F. Schaefer , J. Am. Chem. Soc., Volume 101, Number 6, p.1638–1639, (1979)