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Axial ligand effects on the geometric and electronic structures of nonheme Oxoiron(IV) complexes File

Jackson, Timothy A. , Rohde, Jan-Uwe , Seo, Mi Sook , Sastri, Chivukula V. , DeHont, Raymond , Stubna, Audria , Ohta, Takehiro , Kitagawa, Teizo , Munck, Eckard , Nam, Wonwoo , et al

Article Issue Date2008-09 View162
Dehydrogenation of ethanol over CuO-Mg-Y for cross-aldol condensation with aryl aldehydes File

Biswas, Subir , Baruah, Manash J. , Gogoi, Gautam , Hoque, Nazimul , Lee, Seonghwan , Park, Young-Bin , Saikia, Lakshi , Bania, Kusum K.

Article Issue Date2022-05 View141
Description of ground and excited electronic states by ensemble density functional method with extended active space File

Filatov, Michael , Martínez, Todd J. , Kim, Kwang S.

Article Issue Date2017-08 View93
Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed- reference (MR) reduced density matrix File

Lee, Seunghoon , Filatov, Michael , Lee, Sangyoub , Choi, Cheol Ho

Article Issue Date2018-09 View68
Machine Learning Nonadiabatic Dynamics: Eliminating Phase Freedom of Nonadiabatic Couplings with the State-Interaction State-Averaged Spin-Restricted Ensemble-Referenced Kohn-Sham Approach File

Moon, Sung Wook , Willow, Soohaeng Yoo , Park, Tae Hyeon , Min, Seung Kyu , Myung, Chang Woo

Article Issue Date2025-02 View71
Recent Developments in DFTB plus , a Software Package for Efficient Atomistic Quantum Mechanical Simulations File

Hourahine, B. , Berdakin, M. , Bich, J. A. , Bonafe, F. P. , Camacho, C. , Cui, Q. , Deshaye, M. Y. , Diaz Miron, G. , Ehlert, S. , Elstner, M. , et al

Article Issue Date2025-06 View72
Rhodamine-azobenzene based single molecular probe for multiple ions sensing: Cu 2+ , Al 3+ , Cr 3+ and its imaging in human lymphocyte cells File

Mabhai, Subhabrata , Dolai, Malay , Dey, Surya , Dhara, Anamika , Choudhury, Sujata Maiti , Das, Bhriguram , Dey, Satyajit , Jana, Atanu

Article Issue Date2019-08 View107
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