Structural and vibrational characterization of di-hydrated hydrochloride tacrine combining DFT with SQMFF approach von Sundius, Tom, Brandán, Silvia Antonia

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Structural, harmonic force field and vibrational studies of cholinesterase inhibitor tacrine used for treatment of Alzheimer's disease von Sundius, Tom, Brandán, Silvia Antonia

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Combined quantum-mechanics/molecular-mechanics, molecular docking studies on hemorrhoid drug von Uma Maheswari, C., Muthu, S., Sundius, Tom

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A combined study on structures and vibrational spectra of the antiviral rimantadine using SQMFF and DFT calculations von Iramain, Maximiliano A., Hidalgo, José Ruiz, Sundius, Tom, Brandán, Silvia Antonia

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Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid von Venkatesan, Perumal, Thamotharan, Subbiah, Ilangovan, Andivelu, Liang, Hongze, Sundius, Tom

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Scaling of ab initio force fields by MOLVIB von Sundius, T

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Spectroscopic, quantum mechanical, electronic excitation properties (Ethanol solvent), DFT investigations and molecular docking analysis of an anti-cancer drug Bendamustine von Ramana, P. Venkata, Sundius, Tom, Muthu, S., Mouli, K. Chandra, Krishna, Y. Rama, Prasad, K. Venkata, Devi, R. Niranjana, Irfan, Ahmad, Santhamma, C

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A Density Functional, Infrared Linear Dichroism, and Normal Coordinate Study of Phenol and its Deuterated Derivatives:  Revised Interpretation of the Vibrational Spectra von Keresztury, Gábor, Billes, Ferenc, Kubinyi, Miklós, Sundius, Tom

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Quantum mechanical, spectroscopic studies (FT-IR, FT-Raman, NMR, UV) and normal coordinates analysis on 3-([2-(diaminomethyleneamino) thiazol-4-yl] methylthio)-N′-sulfamoylpropanim... von Muthu, S., Uma Maheswari, J., Sundius, Tom

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Simulation of IR and Raman spectra based on scaled DFT force fields: a case study of 2-(methylthio)benzonitrile, with emphasis on band assignment von Krishnakumar, V., Keresztury, Gábor, Sundius, Tom, Ramasamy, R.

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Synthesis, crystal growth, thermal studies and scaled quantum chemical studies of structural and vibrational spectra of the highly efficient organic NLO crystal: 1-(4-Aminophenyl)-... von Joseph, Lynnette, Sajan, D., Shettigar, Venkataraya, Chaitanya, K., Misra, Neeraj, Sundius, Tom, Němec, I.

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Vibrational analyses of 1,3-dibenzoyl-4,5-dihydro-1H-imidazole-2-thione and 1,3-dibenzoyl tetrahydropyrimidine-2(1H)-thione by normal coordinate treatment von Gumus, Sedat, Sundius, Tom, Yilmaz, Veysel Turan

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QM/MM methodology, docking and spectroscopic (FT-IR/FT-Raman, NMR, UV) and Fukui function analysis on adrenergic agonist von Uma Maheswari, J., Muthu, S., Sundius, Tom

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Qualitative and quantitative approach towards the molecular understanding of structural, vibrational and optical features of urea ninhydrin monohydrate von Sasikala, V., Sajan, D., Chaitanya, K., Sundius, Tom, Devi, T. Uma

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Structural investigation of (2E)-2-(ethoxycarbonyl)-3-[(4-methoxyphenyl)amino]prop-2-enoic acid: X-ray crystal structure, spectroscopy and DFT von Venkatesan, Perumal, Rajakannan, Venkatachalam, Venkataramanan, Natarajan S., Ilangovan, Andivelu, Sundius, Tom, Thamotharan, Subbiah

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Molecular structural, non-linear optical, second order perturbation and Fukui studies of Indole-3-Aldehyde using density functional calculations von Muthu, S., Uma Maheswari, J., Sundius, Tom

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Vibrational spectra of silatranes and germatranes XM(OCH2CH2)3N (X=F,Cl,H; M=Si,Ge). The problem of the theoretical prediction of condensed phase spectra von Ignatyev, Igor S., Sundius, Tom

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Vibrational and electronic properties of 4′-halomethyl-2-biphenylcarbonitrile compounds von Shankar Rao, Y.B., Veeraiah, V., Sundius, Tom, Chaitanya, Kadali

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Vibrational spectra, ab initio/DFT electronic structure calculations, and normal coordinate analysis of 2-bromo-5-fluorobenzaldehyde von Hiremath, C.S., Sundius, Tom

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An experimental and theoretical study of the vibrational spectra and structure of Isosorbide dinitrate von Uma Maheswari, J., Muthu, S., Sundius, Tom

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