Výsledky vyhledávání

N/O→B dative bonds supplemented by N-HN/HC hydrogen bonds make BN-cages an attractive candidate for DNA-nucleobase adsorption - an MP2 prediction

Autor: Saraswathi Muniyandi, Rajashabala Sundaram, Ajit K. Roy, Tapas Kar

Publikováno v: Physical chemistry chemical physics : PCCP. 24(27)

MP2/6-311+G** geometries and adsorption energies (Eads) of the nano-bio-hybrid B12N12-adenine/guanine/cytosine/thymine systems. Hydrogen bonds (HB) in each structure are marked in green color.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f18ec7d1c562b965b7acf6e22700d5e
https://pubmed.ncbi.nlm.nih.gov/35789353

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Local aromaticity in polyacenes manifested by individual proton and carbon shieldings: DFT mapping of aromaticity

Autor: Łukasz Gajda, Teobald Kupka, Magdalena Gajda, Tapas Kar

Publikováno v: Magnetic Resonance in Chemistry. 58(2):145-153

Exponential dependencies between locally calculated geometric and magnetic indexes of aromaticity, harmonic oscillator model of aromaticity (HOMA) and nucleus independent chemical shifts (NICS)(0), NICS(1) and NICS(1)zz, and the number of conjugated

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16b78c0a0168909bf92973201bb1a6e5
https://doi.org/10.1002/mrc.4967

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Computational Study of the Thermodynamics of New Particle Formation Initiated by Complexes of H2SO4–H2O–NHx, CH3SO3H–H2O–NHx, and HO2–H2O–NHx

Autor: Emily Burrell, Tapas Kar, Jaron C. Hansen

Publikováno v: ACS Earth and Space Chemistry. 3:1415-1425

Exposure to high concentrations of particulate matter has been linked to an increase in asthma, heart problems, and death. This link has increased the importance of understanding particle formation...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::dc0cb9078bdfffe17df0aaf78eff75c8
https://doi.org/10.1021/acsearthspacechem.9b00120

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Akademický článek

Discharge estimation in a compound channel with converging and diverging floodplains using ANN–PSO and MARS

Autor: Divyanshu Shekhar, Bhabani Shankar Das, Kamalini Devi, Jnana Ranjan Khuntia, Tapas Karmaker

Publikováno v: Journal of Hydroinformatics, Vol 25, Iss 6, Pp 2479-2499 (2023)

The discharge estimation in rivers is crucial in implementing flood management techniques and essential flood defence and drainage systems. During the normal flood season, water flows solely in the main channel. During a flood, rivers comprise a main

Externí odkaz: https://doaj.org/article/ea5ea0e22c0c49c8b7c2fd3d117fffb7

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Can HCCH/HBNH Break B═N/C═C Bonds of Single-Wall BN/Carbon Nanotubes at Their Surface?

Autor: Steve Scheiner, Tapas Kar, Peter Grüninger, Ajit K. Roy, Holger F. Bettinger

Publikováno v: The Journal of Physical Chemistry C. 121:26044-26053

The iminoborane (HBNH) molecule selectively breaks a B═N bond of smaller diameter single-wall BN nanotubes (BNNTs) and expands a ring at their surface, either at the edges or at the middle of the tube. Density functional theory is used to test whet

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9ffa9cc987acd81c3586dedbc601294c
https://doi.org/10.1021/acs.jpcc.7b06210

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Aluminum doping makes boron nitride nanotubes (BNNTs) an attractive adsorbent of hydrazine (N2H4)

Autor: Saraswathi Muniyandi, Tapas Kar, Rajashabala Sundaram

Publikováno v: Structural Chemistry. 29:375-382

Adsorption of toxic hydrazine (N2H4) at the surface of pristine and Al-doped single-wall boron nitride nanotubes (BNNTs and Al-BNNTs) has been investigated using density functional theory (DFT). Single hydrazine molecule was allowed to interact with

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b0f8d29efec0c3e123de6a18f9dfa2fc
https://doi.org/10.1007/s11224-017-1034-8

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How the electron-deficient cavity of heterocalixarenes recognizes anions

Autor: Giovanni F. Caramori, Renato L. T. Parreira, Alvaro Muñoz-Castro, Tapas Kar, F. Matthias Bickelhaupt, Alexandre O. Ortolan

Publikováno v: PCCP Physical Chemistry Chemical Physics, 19, 24696-24705
Physical Chemistry Chemical Physics, 19(36), 24696-24705. The Royal Society of Chemistry
Ortolan, A O, Caramori, G F, Matthias Bickelhaupt, F, Parreira, R L T, Muñoz-Castro, A & Kar, T 2017, ' How the electron-deficient cavity of heterocalixarenes recognizes anions : Insights from computation ', Physical Chemistry Chemical Physics, vol. 19, no. 36, pp. 24696-24705 . https://doi.org/10.1039/c7cp03925e
PCCP Physical Chemistry Chemical Physics, 19, 36, pp. 24696-24705

We have quantum chemically analyzed the bonding mechanism behind the affinity of various heterocalixarenes for anions with a range of geometries and net charges, using modern dispersion-corrected density functional theory (DFT-D3BJ). The purpose is t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a3b02f418d92052d11d2d75e23f8c8b3
http://www.scopus.com/inward/record.url?scp=85029891444&partnerID=8YFLogxK

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Solvation Enhances the Distinction between Carboxylated Armchair and Zigzag Single-Wall Carbon Nanotubes (SWNT-COOH)

Autor: Felipe S. S. Schneider, Tapas Kar, Steve Scheiner, Renato L. T. Parreira, Ajit K. Roy, Upendra Adhikari, Pedro A. S. Bergamo, Giovanni F. Caramori

Publikováno v: Chemistry and Biochemistry Faculty Publications

The effect of various solvents on the structures and properties of carboxylated SWNTs has been explored using the Same Level Different Basis Set approach (SLDB), where B3LYP functional of density functional theory (DFT) was applied. Armchair (4,4) an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::68477abd327626610f2c3dea310e226f
https://doi.org/10.1021/acs.jpcc.6b10676

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Electronic properties and metal-ligand bonding situation in Eu(III) complexes containing tris(pyrazolyl)borate and phenantroline ligands

Autor: Tapas Kar, Renato L. T. Parreira, David E. P. Fonseca, Giovanni F. Caramori, Pedro A. S. Bergamo, Eduardo J. Nassar, Eder H. da Silva, Daniel F. Coimbra, Lucas A. Rocha, Camila M.A. Ferreira

Publikováno v: Journal of Luminescence. 182:137-145

In this paper we report the preparation, characterization (infrared absorption spectroscopy, photoluminescence, and thermogravimetric analysis), and DFT based electronic structure calculations (GKS-EDA), used to shed light into the metal-ligand bondi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0ff14f9df6fbf218719e8f1fc5727da2
https://doi.org/10.1016/j.jlumin.2016.10.023

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