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M

Mark E. Casida

communaute universite grenoble alpes

28H指数
95论文数
1.1W被引数
收录论文 23
发表时间
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Test of the Orbital-Based LI3 Index as a Predictor of the Height of the 3MLCT →3MC Transition-State Barrier for [Ru(N∧N)3]2+ Polypyridine Complexes in CH3CN基于轨道的LI3指数作为预测[Ru(N∧N)3]2+多吡啶配合物在CH3CN中3MLCT→3MC过渡态势垒高度的指标测试
errJOURNAL OF PHYSICAL CHEMISTRY A
IF2.8
err2025-02-17
err0
PREAI
errDarghouth, Ala Aldin M. H. M.; Magero, Denis; Casida, Mark E.
err分享
err收藏
Test of the orbital-based LI3 index as a predictor of the height of the 3MLCT-*3MC transition-state barrier for gas-phase [Ru(N∧N)3]2+ polypyridine complexes测试基于轨道的LI3指数作为气相 [Ru (n ∧ n) 3]2聚吡啶配合物的3MLCT-* 3MC过渡态势垒高度的预测因子
errJOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
IF4.7
err2024-06-01
err2
PREAI
errMagero, Denis; Darghouth, Ala Aldin M. H. M.; Casida, Mark E.
err分享
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Diagrammatic multiplet sum method (MSM) density functional theory (DFT): Investigation of the transferability of integrals in simple DFT-based approaches to multideterminantal problems
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-12-27
err2
errOAAI
errPonra, Abraham; Bakasa, Carolyne; Etindele, Anne Justine; Casida, Mark E.
err分享
err收藏
ESOMIR: a curated database of biomarker genes and miRNAs associated with esophageal cancer
errDATABASE-THE JOURNAL OF BIOLOGICAL DATABASES AND CURATION
IF3.6
err2023-10-10
err5
errOAAI
errSindhoo, Asma; Sipy, Saima; Khan, Abbas; Selvaraj, Gurudeeban; Alshammari, Abdulrahman; Casida, Mark Earl; Wei, Dong-Qing
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Density-functional theory (DFT) and time-dependent DFT study of the chemical and physical origins of key photoproperties of end-group derivatives of a nonfullerene acceptor molecule for bulk heterojunction organic solar cells密度泛函理论 (DFT) 和随时间变化的DFT研究本体异质结有机太阳能电池非富勒烯受体分子的端基衍生物的关键光性质的化学和物理起源
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2023-07-14
err13
PREAI
errTaouali, Walid; Alimi, Kamel; Nangraj, Asma Sindhoo; Casida, Mark E.
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Effect of varying the TD-lc-DFTB range-separation parameter on charge and energy transfer in a model pentacene/buckminsterfullerene heterojunction
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-02-02
err9
errOAAI
errDarghouth, Ala Aldin M. H. M.; Casida, Mark E.; Zhu, Xi; Natarajan, Bhaarathi; Su, Haibin; Humeniuk, Alexander; Titov, Evgenii; Miao, Xincheng; Mitric, Roland
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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
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2018-10-05
err17
errOAAI
errDarghouth, Ala Aldin M. H. M.; Correa, Gabriela Calinao; Juillard, Sacha; Casida, Mark E.; Humeniuk, Alexander; Mitric, Roland
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Partial density of states ligand field theory (PDOS-LFT): Recovering a LFT-like picture and application to photoproperties of ruthenium(II) polypyridine complexes
errJOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
IF4.7
err2017-11-01
err6
errOAAI
errMagero, Denis; Casida, Mark E.; Amolo, George; Makau, Nicholas; Kituyi, Lusweti
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On the calculation of Δ⟨(S)over-cap2⟩ for electronic excitations in time-dependent density-functional theory关于随时间变化的密度泛函理论中电子激发的 Δ ⟨(S)over-cap2 ⟩ 的计算
errCOMPUTER PHYSICS COMMUNICATIONS
IF3.4
err2017-04-01
err10
PREAI
errMyneni, Hemanadhan; Casida, Mark E.
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Regarding the use and misuse of retinal protonated Schiff base photochemistry as a test case for time-dependent density-functional theory
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2015-04-08
err17
errOAAI
errValsson, Omar; Filippi, Claudia; Casida, Mark E.
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Density-functional study of luminescence in polypyridine ruthenium complexes
errJOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
IF4.7
err2014-02-01
err18
PREAI
errWawire, C. Muhavini; Jouvenot, Damien; Loiseau, Frederique; Baudin, Pablo; Liatard, Sebastien; Njenga, Lydia; Kamau, Geoffrey N.; Casida, Mark E.
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Progress in Time-Dependent Density-Functional Theory含时密度泛函理论的研究进展
errannual review of physical chemistry
IF0
err2012-05-05
err745
errOAAI
errCasida, M. E.; Huix-Rotllant, M.
err分享
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Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2008-09-25
err190
PREAI
errTapavicza, Enrico; Tavernelli, Ivano; Rothlisberger, Ursula; Filippi, Claudia; Casida, Mark E.
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Troubleshooting time-dependent density-functional theory for photochemical applications: Oxirane
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2007-10-29
err130
errOAAI
errCordova, Felipe; Doriol, L. Joubert; Ipatov, Andrei; Casidaa, Mark E.; Filippi, Claudia; Vela, Alberto
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Comparison of density functionals for differences between the high-(5T2g) and low-(1A1g) spin states of iron(II) compounds.: IV.: Results for the ferrous complexes [Fe(L)('NHS4')] -: art. no. 234321
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2005-06-23
err129
PREAI
errGanzenmüller, G; Berkaïne, N; Fouqueau, A; Casida, ME; Reiher, M
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Propagator corrections to adiabatic time-dependent density-functional theory linear response theory
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2005-01-20
err110
PREAI
errCasida, ME
err分享
err收藏
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+ -: art. no. 044110
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2005-01-07
err164
PREAI
errFouqueau, A; Casida, ME; Daku, LML; Hauser, A; Neese, F
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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+
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2004-05-22
err178
errOAAI
errFouqueau, A; Mer, S; Casida, ME; Daku, LML; Hauser, A; Mineva, T; Neese, F
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NMR shieldings from sum-over-states density-functional-perturbation theory: Further testing of the Loc.3 approximation
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2003-04-15
err11
errOAAI
errFadda, E; Casida, ME; Salahub, DR
err分享
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Asymptotic correction approach to improving approximate exchange-correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2000-11-22
err376
PREAI
errCasida, ME; Salahub, DR
err分享
err收藏

研究方向

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合作学者
合作期刊
F
Frank Neese
H 指数: 141 · 论文数: 978
M
Markus Reiher
H 指数: 82 · 论文数: 663
U
Ursula Röthlisberger
H 指数: 81 · 论文数: 564
D
Dennis R. Salahub
H 指数: 74 · 论文数: 410
A
Andreas Hauser
H 指数: 67 · 论文数: 590
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