Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity
Alsalme, Ali, Pooventhiran, T., Al-Zaqri, Nabil, Rao, D. Jagadeeswara, Rao, Siriki Srinivasa, Thomas, Renjith
Published in Journal of molecular modeling (16.11.2020)
Published in Journal of molecular modeling (16.11.2020)
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Journal Article
Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics
Pooventhiran, T., Marondedze, Ephraim Felix, Govender, Penny Poomani, Bhattacharyya, Utsab, Rao, D. Jagadeeswara, Aazam, Elham S., Kuthanapillil, Jinesh M., E, Tomlal Jose, Thomas, Renjith
Published in Journal of molecular modeling (01.10.2021)
Published in Journal of molecular modeling (01.10.2021)
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Experimental and theoretical analyses on structural (monomer and dimeric form), spectroscopic and electronic properties of an organic semiconductor 2,6-dimethoxyanthracene
Eswar Srikanth, K, Ramaiah, K, Jagadeeswara Rao, D, Prabhakara Rao, K., Laxman Naik, J, Veeraiah, A, Prashanth, J
Published in Indian journal of physics (01.08.2020)
Published in Indian journal of physics (01.08.2020)
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Spectroscopic studies (FT-IR, FT-Raman, UV–Visible), normal co-ordinate analysis, first-order hyperpolarizability and HOMO, LUMO studies of 3,4-dichlorobenzophenone by using Density Functional Methods
Venkata Prasad, K., Samatha, K., Jagadeeswara Rao, D., Santhamma, C., Muthu, S., Mark Heron, B.
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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Synthesis of three quasi liquid Schiff bases between hexanal and adenine, cytosine, and l-leucine, structural interpretation, quantum mechanical studies and biological activity prediction
Surendar, P., Pooventhiran, T., Al-Zaqri, Nabil, Rajam, Shameela, Jagadeeswara Rao, D., Thomas, Renjith
Published in Journal of molecular liquids (01.11.2021)
Published in Journal of molecular liquids (01.11.2021)
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Journal Article
Effect of Ce3+ on structural, morphological, dc electrical resistivity and magnetic studies of Co nano ferrites
Vijayalaxmi, Pasupuleti, Mandala, Ramya, Kunchalapalli, Sreelatha, Suryanarayana, B., Jagadeeswara Rao, D., Ramakrishna, Y.
Published in Inorganic chemistry communications (01.08.2023)
Published in Inorganic chemistry communications (01.08.2023)
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Journal Article
Effect of rare earth (Sm3+) substitution in mixed Ni-Zn-Co ferrites: Structural, magnetic, and DC electrical resistivity studies
Reddy, Tejeswararao, Reddy Akepati, Sivasankar, Nagalakshmi, V., Jagadeeswara Rao, D., Madaka, Ramakrishna
Published in Inorganic chemistry communications (01.07.2024)
Published in Inorganic chemistry communications (01.07.2024)
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Journal Article
Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations
Alharthi, Fahad A., Al-Zaqri, Nabil, Alsalme, Ali, Al-Taleb, Afnan, Pooventhiran, T., Thomas, Renjith, Rao, D. Jagadeeswara
Published in Journal of molecular liquids (15.02.2021)
Published in Journal of molecular liquids (15.02.2021)
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Journal Article
Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate
Pooventhiran, T., Bhattacharyya, Utsab, Rao, D. Jagadeeswara, Chandramohan, Vivek, Karunakar, Prashantha, Irfan, Ahmad, Mary, Y. Sheena, Thomas, Renjth
Published in Structural chemistry (01.12.2020)
Published in Structural chemistry (01.12.2020)
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First-Principle Studies of Istradefylline with Emphasis on the Stability, Reactivity, Interactions and Wavefunction-Dependent Properties
Al-Zaqri, Nabil, Pooventhiran, T., Alsalme, Ali, Rao, D. Jagadeeswara, Rao, Siriki Srinivasa, Sankar, A., Thomas, Renjith
Published in Polycyclic aromatic compounds (03.07.2022)
Published in Polycyclic aromatic compounds (03.07.2022)
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Journal Article
Effect of synthesis on structural, vibrational, and electrical properties of Ba1−xCaxCe0.8Nd0.2O3−δ (BCCN, 0 ≤ x ≤ 0.01) synthesized by sol–gel auto combustion method
Kothandan, D., Prasad, M. S. N. A., Shanmukhi, P. S. V., Mammo, Tulu Wegayehu, Rao, D. Jagadeeswara
Published in Applied physics. A, Materials science & processing (01.05.2024)
Published in Applied physics. A, Materials science & processing (01.05.2024)
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Journal Article
Effect of rare earth ions (RE = La3+, Sm3+, Nd3+, and Gd3+) substitution on structural, magnetic properties, and dc electrical resistivity of Co0.5Ni0.5Fe2O4 ferrite
Kumar, P. V. Prasanna, Suryanarayana, B., Vemula, Vijaya Lakshmi, Rao, D. Jagadeeswara, Uppugalla, Susmitha, Ramakrishna, Y.
Published in Applied physics. A, Materials science & processing (01.07.2023)
Published in Applied physics. A, Materials science & processing (01.07.2023)
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Journal Article
Investigation of Structural, Magnetic Properties, and Temperature-Dependent Electrical Resistivity of Mg0.5-xCuxZn0.5Fe2O4 Ferrites
Netheti, V. S. Bhagvan, Varma, D. Rajani, Suryanarayana, B., Madaka, Ramakrishna, Rao, D. Jagadeeswara
Published in Brazilian journal of physics (01.12.2023)
Published in Brazilian journal of physics (01.12.2023)
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Journal Article
Optical, electrical, HOMO-LUMO and first-order hyperpolarizability studies on 2-amino-5-bromopyridinium 4-hydroxybenzoate-an organic single crystal for opto-electronic applications
Rajaniverma, D., Rao, D. Jagadeeswara, Begum, Sk. Rameeza, Seetaramaiah, V., Ramakrishna, Y.
Published in Molecular Crystals and Liquid Crystals (29.06.2021)
Published in Molecular Crystals and Liquid Crystals (29.06.2021)
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Journal Article
Structure, conformational dynamics, quantum mechanical studies and potential biological activity analysis of multiple sclerosis medicine ozanimod
Al-Zaqri, Nabil, Pooventhiran, T., Rao, D. Jagadeeswara, Alsalme, Ali, Warad, Ismail, Thomas, Renjith
Published in Journal of molecular structure (05.03.2021)
Published in Journal of molecular structure (05.03.2021)
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