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Mechanism of Heterogenization of Dirhodium Catalysts: Insights from DFT Calculations
Pietruschka, Dennis S, Kumari, Bharti, Buntkowsky, Gerd, Gutmann, Torsten, Mollenhauer, Doreen
Published in Inorganic chemistry (03.05.2021)
Published in Inorganic chemistry (03.05.2021)
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Asymmetric synthesis of a chiral cyclic imide: Structure elucidation via spectrometric methods and DFT calculations, and biological assay
Costa, Tassia S., Araujo, André F., Baia, Vitor C., Demuner, Antonio J., Alvarenga, Elson S.
Published in Journal of molecular structure (15.04.2025)
Published in Journal of molecular structure (15.04.2025)
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Systematic study of spin dependent electronic, mechanical, optoelectronic and thermoelectric properties of halide double perovskites K2CuCrZ6 (Z = Cl, Br): DFT-calculations
Noor, N.A., Khan, M. Aslam, Niaz, Shanawer, Mumtaz, Sohail, Nazir, Sadia, Elhindi, Khalid M.
Published in The Journal of physics and chemistry of solids (01.03.2025)
Published in The Journal of physics and chemistry of solids (01.03.2025)
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Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations
Kornobis, Karina, Kumar, Neeraj, Lodowski, Piotr, Jaworska, Maria, Piecuch, Piotr, Lutz, Jesse J., Wong, Bryan M., Kozlowski, Pawel M.
Published in Journal of computational chemistry (05.05.2013)
Published in Journal of computational chemistry (05.05.2013)
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Effect of Fe doping on optoelectronic properties of CdS nanostructure: Insights from DFT calculations
Azam, Sikander, Abbas, Zeesham, Bilal, Qasim, Irfan, Muhammad, Khan, Muhammad Adil, Naqib, S.H., Khenata, R., Muhammad, Shabbir, Algarni, H., Al-Sehemi, Abdullah G., Wang, Xiaotian
Published in Physica. B, Condensed matter (15.04.2020)
Published in Physica. B, Condensed matter (15.04.2020)
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Unveiling the Zirconium and Hafnium Speciation in Fluoride‐Nitric Acid Solutions by Paper Spray Ionization Mass Spectrometry Combined with DFT Calculations
Bertoli, Alexandre C., Miguita, Ana Gabriella C., Mingote, Raquel M., Augusti, Rodinei, Duarte, Hélio A.
Published in European journal of inorganic chemistry (26.03.2021)
Published in European journal of inorganic chemistry (26.03.2021)
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Synthesis, crystal structures, and DFT calculations of tungsten (IV) and tungsten (VI) phosphino polyhydrides
Carter, Carly C., Allen, Brandon R., Bui, Daniel V., Daley, Delroy A., Goncalves, Julia M., Holinej, Christopher M., Lira, Sherlin, Muniz, David E., Santiago, Alanis I., Sukran, Nihmal, Cundari, Thomas R., Yousufuddin, Muhammed
Published in Inorganica Chimica Acta (01.08.2020)
Published in Inorganica Chimica Acta (01.08.2020)
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Preparation and characterization of green adsorbent on functionalized and nonfunctionalized ALOE VERA: A combined experimental and DFT calculations
Ikhou, D., Guendouzi, A., Kaid, M., Ziani, H., Villemin, D., Chakraborty, A.
Published in Journal of the Indian Chemical Society (01.07.2022)
Published in Journal of the Indian Chemical Society (01.07.2022)
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Synthesis, characterization, X-ray crystal structure and DFT calculations of 4-([2,2':6',2''-terpyridin]- 4'-yl)phenol
Sierra, Cesar, Brian Castro Agudelo, Ochoa-Puentes, Cristian, Rodriguez-Cordoba, William, Reiber, Andreas
Published in Revista colombiana de química (01.01.2018)
Published in Revista colombiana de química (01.01.2018)
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Insights into the sulfite activation by cobalt(II) sulfide for acetaminophen removal: A synergistic catalysis and DFT calculations
Chen, Yiqun, Ruan, Jiandeng, Zeng, Baitian, Jiang, Wei, Luo, Liting, Shao, Qing, Liu, Zizheng
Published in Journal of environmental chemical engineering (01.06.2022)
Published in Journal of environmental chemical engineering (01.06.2022)
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Raman spectroscopic study of the Chromobacterium violaceum pigment violacein using multiwavelength excitation and DFT calculations
Jehlička, Jan, Edwards, Howell G.M., Němec, Ivan, Oren, Aharon
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.12.2015)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.12.2015)
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The adsorption of CO on Au(1 1 1) at elevated pressures studied by STM, RAIRS and DFT calculations
Piccolo, L., Loffreda, D., Cadete Santos Aires, F.J., Deranlot, C., Jugnet, Y., Sautet, P., Bertolini, J.C.
Published in Surface science (20.09.2004)
Published in Surface science (20.09.2004)
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Conformational analysis and vibrational study of daidzein by using FT-IR and FT-Raman spectroscopies and DFT calculations
Singh, Harshita, Singh, Swapnil, Srivastava, Anubha, Tandon, Poonam, Bharti, Purnima, Kumar, Sudhir, Maurya, Rakesh
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (2014)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (2014)
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Structural, docking and spectroscopic studies of a new piperazine derivative, 1-Phenylpiperazine-1,4-diium bis(hydrogen sulfate)
Noureddine, Olfa, Gatfaoui, Sofian, Brandán, Silvia Antonia, Marouani, Houda, Issaoui, Noureddine
Published in Journal of molecular structure (15.02.2020)
Published in Journal of molecular structure (15.02.2020)
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Unveiling the mechanistic synergy in Mn-doped NiO catalysts with atomic-burry structure: Enhanced CO oxidation via Ni-OH and Mn bifunctionality
Zhou, Xiaoying, Fang, Shiyu, Zhang, Tiantian, Wu, Zuliang, Li, Jing, Wang, Wei, Zhu, Jiali, Wu, Junliang, Ye, Daiqi, Han, Rui, Liu, Qingling, Yao, Shuiliang, Gao, Erhao, Wu, Dayu
Published in Separation and purification technology (19.02.2025)
Published in Separation and purification technology (19.02.2025)
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Fabrication of novel Ti1.1V1.1Cr0.4Nb1.4C3Tx medium-entropy MXene through the thermodynamic competition strategy
Tan, Chaowen, Ma, Wansen, Hu, Liwen, Li, Qian, Lv, Xuewei, Dang, Jie
Published in Acta materialia (01.04.2024)
Published in Acta materialia (01.04.2024)
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