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A Nd6 molecular butterfly: a unique all-in-one material for SMM, MCE and maiden photosensitized opto-electronic device fabrication
Das, Krishna Sundar, Saha, Sayan, Pal, Baishakhi, Adhikary, Amit, Moorthy, Shruti, Bala, Sukhen, Akhtar, Sohel, Ghose, Pradeepta Kumar, Singh, Saurabh Kumar, Ray, Partha Pratim, Mondal, Raju
Published in Dalton transactions : an international journal of inorganic chemistry (25.01.2022)
Published in Dalton transactions : an international journal of inorganic chemistry (25.01.2022)
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Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics-Based Vibronic Spectra: The Case of Methylene Blue
Abou Taka, Ali, Lu, Shao-Yu, Gowland, Duncan, Zuehlsdorff, Tim J., Corzo, Hector H., Pribram-Jones, Aurora, Shi, Liang, Hratchian, Hrant P., Isborn, Christine M.
Published in Journal of chemical theory and computation (10.05.2022)
Published in Journal of chemical theory and computation (10.05.2022)
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First-principle calculations of the electronic, vibrational, and thermodynamic properties of nitrogen-rich salt of 3,6-dinitramino-1,2,4,5-tetrazine [(NH4)2(DNAT)]
Lei, Si-Jia, Liu, Qi-Jun, Liu, Fu-Sheng, Liu, Zheng-Tang, Yuan, Wen-Shuo
Published in Journal of molecular modeling (01.09.2024)
Published in Journal of molecular modeling (01.09.2024)
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A CALCULATION OF SEMI-EMPIRICAL ONE-ELECTRON WAVE FUNCTIONS FOR MULTI-ELECTRON ATOMS USED FOR ELEMENTARY PROCESS SIMULATION IN NONLOCAL PLASMA
Tchernycheva, M V, Sychev, S V, Chirtsov, A S
Published in Nauchno-tekhnicheskiĭ vestnik informat͡s︡ionnykh tekhnologiĭ, mekhaniki i optiki (01.01.2017)
Published in Nauchno-tekhnicheskiĭ vestnik informat͡s︡ionnykh tekhnologiĭ, mekhaniki i optiki (01.01.2017)
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Shear deformation of low-density polymer brushes in a good solvent
Korolkovas, Airidas, Gutfreund, Philipp, Chennevière, Alexis, Ankner, John F, Adlmann, Franz A, Wolff, Max, Barrat, Jean-Louis
Published in arXiv.org (22.09.2018)
Published in arXiv.org (22.09.2018)
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Intradomain Textures in Block Copolymers: Multizone Alignment and Biaxiality
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A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units
Snyder, James W., Fales, B. Scott, Hohenstein, Edward G., Levine, Benjamin G., Martínez, Todd J.
Published in The Journal of chemical physics (07.05.2017)
Published in The Journal of chemical physics (07.05.2017)
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Self-Assembly of Lysine-Based Dendritic Surfactants Modeled by the Self-Consistent Field Approach
Shavykin, O. V, Leermakers, F. A. M, Neelov, I. M, Darinskii, A. A
Published in Langmuir (30.01.2018)
Published in Langmuir (30.01.2018)
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Self-consistent field theory simulations of polymers on arbitrary domains
Ouaknin, Gaddiel, Laachi, Nabil, Delaney, Kris, Fredrickson, Glenn H., Gibou, Frederic
Published in Journal of computational physics (15.12.2016)
Published in Journal of computational physics (15.12.2016)
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A self-consistent-field iteration for MAXBET with an application to multi-view feature extraction
Ma, Xijun, Shen, Chungen, Wang, Li, Zhang, Lei-Hong, Li, Ren-Cang
Published in Advances in computational mathematics (01.04.2022)
Published in Advances in computational mathematics (01.04.2022)
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A Guided Self-Consistent-Field Method for Excited-State Wave Function Optimization: Applications to Ligand-Field Transitions in Transition-Metal Complexes
Peng, Bo, Van Kuiken, Benjamin E, Ding, Feizhi, Li, Xiaosong
Published in Journal of chemical theory and computation (10.09.2013)
Published in Journal of chemical theory and computation (10.09.2013)
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