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Computational investigation of solvent interaction (TD-DFT, MEP, HOMO-LUMO), wavefunction studies and molecular docking studies of 3-(1-(3-(5-((1-methylpiperidin-4-yl)methoxy)pyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile
S. Kanchana, T. Kaviya, P. Rajkumar, et al.
Chemical Physics Impact (2023) Vol. 7, pp. 100263-100263
Open Access | Times Cited: 31
S. Kanchana, T. Kaviya, P. Rajkumar, et al.
Chemical Physics Impact (2023) Vol. 7, pp. 100263-100263
Open Access | Times Cited: 31
Showing 1-25 of 31 citing articles:
Exploring molecular structure (monomer & dimer), spectroscopic (FT-IR, FT-Raman, UV-Vis, NMR), TG/DTA, antibacterial and molecular docking investigation on 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy] acetic acid by DFT and wavefunction analysis
S. Asokan, S. Sebastian, B. Karthikeyan, et al.
Chemical Physics Impact (2024) Vol. 8, pp. 100497-100497
Open Access | Times Cited: 6
S. Asokan, S. Sebastian, B. Karthikeyan, et al.
Chemical Physics Impact (2024) Vol. 8, pp. 100497-100497
Open Access | Times Cited: 6
Structural and spectroscopic study of L-tryptophan dimer state using DFT and MD: computational and experimental analysis
Ala Hamd Hssain, Th. Gomti Devi, Rangeen Salih, et al.
Journal of Molecular Structure (2025), pp. 141582-141582
Closed Access
Ala Hamd Hssain, Th. Gomti Devi, Rangeen Salih, et al.
Journal of Molecular Structure (2025), pp. 141582-141582
Closed Access
Theoretical exploration of fullerene-based X-Y@C80 (X = in, Sb, Te) nanomaterials as sensors for Thioguanine
Idongesit J. Mbonu, Peter O. Ajala, Chidiogo Rita Okonkwo, et al.
Diamond and Related Materials (2025), pp. 112012-112012
Closed Access
Idongesit J. Mbonu, Peter O. Ajala, Chidiogo Rita Okonkwo, et al.
Diamond and Related Materials (2025), pp. 112012-112012
Closed Access
Potential impacts of solvents topological aspects, Vanderwal effect, spectral investigation, and biological features of dodecyl 3,4,5-trihydroxybenzoate: anti-viral agent
J. Subha, N.R. Sheela, Riya Sebastian, et al.
Spectroscopy Letters (2025), pp. 1-16
Closed Access
J. Subha, N.R. Sheela, Riya Sebastian, et al.
Spectroscopy Letters (2025), pp. 1-16
Closed Access
Spectroscopic characterization, DFT, antimicrobial activity and molecular docking studies on 4,5-bis[(E)-2-phenylethenyl]-1H,1′H-2,2′-biimidazole
Mathiyalagan Kiruthika, R Raveena, R Yogeswaran, et al.
Heliyon (2024) Vol. 10, Iss. 9, pp. e29566-e29566
Open Access | Times Cited: 5
Mathiyalagan Kiruthika, R Raveena, R Yogeswaran, et al.
Heliyon (2024) Vol. 10, Iss. 9, pp. e29566-e29566
Open Access | Times Cited: 5
Synthesis, computational, reactivity analysis, non-covalent interaction and docking studies on (N1E,N2E)-N1,N2-bis(2,4-dichlorobenzylidene)-4-methylbenzene-1,2-diamine
N. Elangovan, T. Sankar Ganesan, A. Vishveshwaran, et al.
Journal of Molecular Structure (2024) Vol. 1318, pp. 139346-139346
Closed Access | Times Cited: 5
N. Elangovan, T. Sankar Ganesan, A. Vishveshwaran, et al.
Journal of Molecular Structure (2024) Vol. 1318, pp. 139346-139346
Closed Access | Times Cited: 5
Quantum chemical and MD investigations on molecular structure, vibrational (FT-IR and FT-Raman), electronic, thermal, topological, molecular docking analysis of 1-carboxy-4-ethoxybenzene
C.P. Devipriya, S. Deepa, J. Udayaseelan, et al.
Chemical Physics Impact (2024) Vol. 8, pp. 100495-100495
Open Access | Times Cited: 3
C.P. Devipriya, S. Deepa, J. Udayaseelan, et al.
Chemical Physics Impact (2024) Vol. 8, pp. 100495-100495
Open Access | Times Cited: 3
Molecular engineering of π-extended viologens consisting of oxadiazoles-based bridges for highly stable electrochromic devices
Mingxiao Wu, Zi-Liang Wang, Baoluo Zhao, et al.
Journal of Molecular Structure (2024) Vol. 1312, pp. 138578-138578
Closed Access | Times Cited: 3
Mingxiao Wu, Zi-Liang Wang, Baoluo Zhao, et al.
Journal of Molecular Structure (2024) Vol. 1312, pp. 138578-138578
Closed Access | Times Cited: 3
Solvation and its influence on the electronic structure and pharmacological activity of 2-fluoro-6-trifluromethyl acetophenone
S. Mallika, N. Thirughanasambantham, B.K. Revathi, et al.
Journal of Molecular Liquids (2024), pp. 126154-126154
Closed Access | Times Cited: 3
S. Mallika, N. Thirughanasambantham, B.K. Revathi, et al.
Journal of Molecular Liquids (2024), pp. 126154-126154
Closed Access | Times Cited: 3
Improved microalgae carbon fixation and microplastic sedimentation in the lake through in silico method
Meijin Du, Qikun Pu, Yingjie Xu, et al.
The Science of The Total Environment (2024) Vol. 924, pp. 171623-171623
Closed Access | Times Cited: 2
Meijin Du, Qikun Pu, Yingjie Xu, et al.
The Science of The Total Environment (2024) Vol. 924, pp. 171623-171623
Closed Access | Times Cited: 2
Investigation on synthesized sulfonamide Schiff base with DFT approaches and in silico pharmacokinetic studies: Topological, NBO, and NLO analyses
Md. Minhazul Abedin, Tarun Kumar Pal, Md. Chanmiya Sheikh, et al.
Heliyon (2024) Vol. 10, Iss. 14, pp. e34499-e34499
Open Access | Times Cited: 2
Md. Minhazul Abedin, Tarun Kumar Pal, Md. Chanmiya Sheikh, et al.
Heliyon (2024) Vol. 10, Iss. 14, pp. e34499-e34499
Open Access | Times Cited: 2
Synthesis, spectroscopic, computational, topology, and molecular docking studies on N,N'-(4-methyl-1,3-phenylene)bis(1-(2,4-dichlorophenyl)methanimine)
T. Sankar Ganesan, N. Elangovan, Ranjith P. Karuvalam, et al.
Molecular Physics (2024)
Closed Access | Times Cited: 2
T. Sankar Ganesan, N. Elangovan, Ranjith P. Karuvalam, et al.
Molecular Physics (2024)
Closed Access | Times Cited: 2
Antimicrobial activity prediction, inter- and intramolecular charge transfer investigation, reactivity analysis and molecular docking studies of adenine derivatives
C. Geetha Priya, B. R. Venkatraman, I. Arockiaraj, et al.
Journal of Biomolecular Structure and Dynamics (2023), pp. 1-14
Closed Access | Times Cited: 6
C. Geetha Priya, B. R. Venkatraman, I. Arockiaraj, et al.
Journal of Biomolecular Structure and Dynamics (2023), pp. 1-14
Closed Access | Times Cited: 6
Theoretical study of the adsorption capacity of potentially toxic Cd2+, Pb2+, and Hg2+ ions in hemicellulose matrices
Ellane Jacqueline Coelho Moreira Gomes, Vinicius Souza Macedo, Anna Karla dos Santos Pereira, et al.
International Journal of Biological Macromolecules (2023) Vol. 258, pp. 128894-128894
Closed Access | Times Cited: 6
Ellane Jacqueline Coelho Moreira Gomes, Vinicius Souza Macedo, Anna Karla dos Santos Pereira, et al.
International Journal of Biological Macromolecules (2023) Vol. 258, pp. 128894-128894
Closed Access | Times Cited: 6
Synthesis, quantum chemical calculations, in silico and in vitro bioactivity of a sulfonamide-Schiff base derivative
Md. Minhazul Abedin, Tarun Kumar Pal, Md. Najem Uddin, et al.
Heliyon (2024) Vol. 10, Iss. 14, pp. e34556-e34556
Open Access | Times Cited: 1
Md. Minhazul Abedin, Tarun Kumar Pal, Md. Najem Uddin, et al.
Heliyon (2024) Vol. 10, Iss. 14, pp. e34556-e34556
Open Access | Times Cited: 1
Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib
T. Kaviya, P. Rajkumar, N. Elangovan, et al.
Chemical Physics Impact (2023) Vol. 7, pp. 100315-100315
Open Access | Times Cited: 5
T. Kaviya, P. Rajkumar, N. Elangovan, et al.
Chemical Physics Impact (2023) Vol. 7, pp. 100315-100315
Open Access | Times Cited: 5
First-principles calculations of electronic properties under different magnetic order and optical properties of 2D AlOF monolayer
Mohamed Barhoumi, M. Saïd
Physica E Low-dimensional Systems and Nanostructures (2024) Vol. 161, pp. 115974-115974
Closed Access | Times Cited: 1
Mohamed Barhoumi, M. Saïd
Physica E Low-dimensional Systems and Nanostructures (2024) Vol. 161, pp. 115974-115974
Closed Access | Times Cited: 1
Effect of RF and AC powers on morphological, structural, and optical properties of plasma polymerized EDOT thin films
Md. Juel Sarder, Md. Saddam Sheikh, Md. Abdul Momin, et al.
Arabian Journal of Chemistry (2024) Vol. 17, Iss. 9, pp. 105916-105916
Open Access | Times Cited: 1
Md. Juel Sarder, Md. Saddam Sheikh, Md. Abdul Momin, et al.
Arabian Journal of Chemistry (2024) Vol. 17, Iss. 9, pp. 105916-105916
Open Access | Times Cited: 1
Phenyl-urea chromophores: DFT insights into nonlinear optical enhancement
G.S. Gopika Krishnan, K. Muraleedharan
Materials Today Communications (2024) Vol. 40, pp. 110079-110079
Closed Access | Times Cited: 1
G.S. Gopika Krishnan, K. Muraleedharan
Materials Today Communications (2024) Vol. 40, pp. 110079-110079
Closed Access | Times Cited: 1
Transition metal doped dioxaporphyrin scaffold as an efficient electrocatalyst for hydrogen evolution reaction
Sidra Jabeen, Riaz Hussain, Muhammad Tariq, et al.
International Journal of Hydrogen Energy (2024) Vol. 87, pp. 1438-1452
Closed Access | Times Cited: 1
Sidra Jabeen, Riaz Hussain, Muhammad Tariq, et al.
International Journal of Hydrogen Energy (2024) Vol. 87, pp. 1438-1452
Closed Access | Times Cited: 1
Computational Investigation and Antimicrobial Activity Prediction of Potential Antiviral Drug
V. Sasikala, V. Balachandran, N. Elangovan, et al.
Journal of Molecular Structure (2024) Vol. 1323, pp. 140711-140711
Closed Access | Times Cited: 1
V. Sasikala, V. Balachandran, N. Elangovan, et al.
Journal of Molecular Structure (2024) Vol. 1323, pp. 140711-140711
Closed Access | Times Cited: 1
Theoretical Investigation on Solvents Effect in Molecular Structure (TD-DFT, MEP, HOMO-LUMO), Topological Analysis and Molecular Docking Studies of N-(5-((4-Ethylpiperazin-1-yl)Methyl)Pyridin-2-yl)-5-Fluoro-4-(4-Fluoro-1-Isopropyl-2-Methyl-1H-Benzo[d] Imidazol-6-yl) Pyrimidin-2-Amine
N. Elangovan, S. Sowrirajan, Natarajan Arumugam, et al.
Polycyclic aromatic compounds (2023) Vol. 44, Iss. 7, pp. 4467-4490
Closed Access | Times Cited: 3
N. Elangovan, S. Sowrirajan, Natarajan Arumugam, et al.
Polycyclic aromatic compounds (2023) Vol. 44, Iss. 7, pp. 4467-4490
Closed Access | Times Cited: 3
Quantum Chemical and Md Investigations on Molecular Structure, Vibrational (Ft-Ir and Ft-Raman), Electronic, Thermal, Topological, Molecular Docking Analysis of 1-Carboxy-4-Ethoxy Benzene
V. Sabari, S. Deepa, C.P. Devipriya, et al.
(2024)
Closed Access
V. Sabari, S. Deepa, C.P. Devipriya, et al.
(2024)
Closed Access
Molecular docking and DFT study of 4-difluoromethyl pyrazole derivatives as cyclooxygenase-2 inhibitor
Muhammad Tahseen Nawaz Khan, Riaz Hussain, Adeel Mubarık, et al.
Research Square (Research Square) (2024)
Open Access
Muhammad Tahseen Nawaz Khan, Riaz Hussain, Adeel Mubarık, et al.
Research Square (Research Square) (2024)
Open Access
Novel Cholesterol Based Dihydropyrimidinone Derivatives with Potential Biological Activities: An In-silico Investigation
Anjaneyulu Bendi, Navjot Kaur, Chinmay Mittal, et al.
Journal of Computational Biophysics and Chemistry (2024) Vol. 23, Iss. 05, pp. 679-689
Closed Access
Anjaneyulu Bendi, Navjot Kaur, Chinmay Mittal, et al.
Journal of Computational Biophysics and Chemistry (2024) Vol. 23, Iss. 05, pp. 679-689
Closed Access