Search Results - "Chaudhuri, Puspitapallab"

Exploring the hydrogen-bonded interactions of vanillic acid with atmospheric bases: a DFT study by de Oliveira, Thainnar Sales, Ghosh, Angsula, Chaudhuri, Puspitapallab

“…Hydrogen-bonded interactions of organic acids play crucial role in many chemical and biochemical processes vital for life’s maintenance. They are important as…”
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Intermolecular Hydrogen-Bonded Interactions of Oxalic Acid Conformers with Sulfuric Acid and Ammonia by Carvalho, Eduardo da Silva, Ghosh, Angsula, Chaudhuri, Puspitapallab

“…Oxalic acid is one of the simplest naturally occurring dicarboxylic acids that is abundantly found in the atmosphere, and it has several stable structural…”
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Head-to-Tail and Head-to-Head Molecular Chains of Poly(p-Anisidine): Combined Experimental and Theoretical Evaluation by de Oliveira, Lilian Rodrigues, de Souza Gonçalves, Douglas, de Souza Carolino, Adriano, Facchinatto, William Marcondes, de Carvalho Menezes, Diogo, Dias, Cleverton Oliveira, Colnago, Luiz Alberto, Ruiz, Yurimiler Leyet, Ţălu, Ştefan, da Fonseca Filho, Henrique Duarte, Chaudhuri, Puspitapallab, Campelo, Pedro Henrique, Mascarenhas, Yvonne Primerano, Sanches, Edgar Aparecido

“…Poly(p-anisidine) (PPA) is a polyaniline derivative presenting a methoxy (–OCH3) group at the para position of the phenyl ring. Considering the important role…”
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Density functional study of adsorption of atoms and molecules on single-walled BN nanotubes by Lima, Claudio Natalio, Frota, H.O., Chaudhuri, Puspitapallab, Ghosh, Angsula

“…Density functional theory calculations have been used to investigate the adsorption of H atom and small molecules (H2, O2, N2, CO, CO2, NO and NO2) on the…”
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Electronic structure and quantum transport properties of boron and nitrogen substituted graphene monolayers by Chaudhuri, Puspitapallab, Ghosh, Angsula, Gusmão, M.S., Mota, C., Frota, H.O.

“…In this work we use ab initio density functional theory (DFT) and propose three new configurations of substituted graphene monolayers where the carbon atoms…”
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Enhanced Quantum Transport in Nitrogen‐substituted Dibenzo[a,e]cyclooctatetraene by Ghosh, Angsula, Chaudhuri, Puspitapallab

“…Stable [8]Annulene‐based hydrocarbons have gained significant attention recently for their potential applications in the development of responsive materials…”
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Atmospherically Relevant Hydrogen-Bonded Interactions between Methanesulfonic Acid and H 2 SO 4 Clusters: A Computational Study by de Souza Gonçalves, Douglas, Chaudhuri, Puspitapallab

“…A detailed and systematic quantum-chemical calculation has been performed with high-level density functional theory (DFT) to analyze the electrostatic…”
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Perfluoropropionic Acid-Driven Nucleation of Atmospheric Molecules under Ambient Conditions by Medeiros, Flávio Soares, Mota, Cicero, Chaudhuri, Puspitapallab

“…A molecular-level understanding of the compositions and formation mechanism of secondary organic aerosols is important in the context of growing evidence…”
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Hydrogen-Bonding Interactions of Malic Acid with Common Atmospheric Bases by Oliveira, Thainnar Sales de, Ghosh, Angsula, Chaudhuri, Puspitapallab

“…Malic acid (MA) (C4H6O5) is one of the most important organic constituents of fruits that is widely used in food and beverage industries. It is also detected…”
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Density functional study of glycine adsorption on single-walled BN nanotubes by Chaudhuri, Puspitapallab, Lima, Claudio Natalio, Frota, H.O., Ghosh, Angsula

“…[Display omitted] •Adsorption of glycine molecule on the boron-nitrogen semiconducting nanotube through hydrogen bonding.•Armchair version of the nanotube…”
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NMR spin-spin coupling constants in microhydrated ortho-aminobenzoic acid by Ghosh, Angsula, Chaudhuri, Puspitapallab

“…The influence of the hydrogen-bond formation on the NMR spin-spin coupling constants, including the Fermi contact, the diamagnetic spin-orbit, the paramagnetic…”
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Atmospherically Relevant Hydrogen-Bonded Interactions between Methanesulfonic Acid and H2SO4 Clusters: A Computational Study by de Souza Gonçalves, Douglas, Chaudhuri, Puspitapallab

“…A detailed and systematic quantum-chemical calculation has been performed with high-level density functional theory (DFT) to analyze the electrostatic…”
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First-principles study of nanotubes of carbon, boron and nitrogen by Chaudhuri, Puspitapallab, Lima, Claudio Natalio, Frota, H.O., Ghosh, Angsula

“…Density functional theory calculations are used to investigate a series of zigzag and armchair nanotubes of carbon, boron and nitrogen with various values of…”
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Encapsulation of atomic hydrogen and gaseous molecules in single-walled boron–nitrogen nanotubes: A computational study by Lima, Claudio Natalio, Frota, H.O., Chaudhuri, Puspitapallab, Ghosh, Angsula

“…First-principles calculations on the encapsulation of atomic hydrogen and some diatomic and triatomic molecules in single-walled (5,5) and (9,0) boron–nitrogen…”
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Vibrational Spectra of Atmospherically Relevant Hydrogen-Bonded MSA···(H 2 SO 4 ) n ( n = 1–3) Clusters by Gonçalves, Douglas de Souza, Ghosh, Angsula, Chaudhuri, Puspitapallab

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A quantum chemical investigation of the interaction of perfluoropropionic acid with monoethanolamine and sulfuric acid in the atmosphere by Medeiros, Flávio Soares, Oliveira, Kelson M.T., Canuto, Sylvio, Chaudhuri, Puspitapallab

“…[Display omitted] •Ternary clusters of perfluoropropionic acid with sulfuric acid (SA) and monoethanolamine (MEA) are investigated by DFT.•The acid-base…”
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Spin-spin coupling constants in linear substituted HCN clusters by Chaudhuri, Puspitapallab, Ducati, Lucas C., Ghosh, Angsula

“…The indirect nuclear spin-spin coupling constants of homogeneous hydrogen-bonded HCN clusters are compared with those of inhomogeneous HCN clusters where one…”
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NMR spin–spin coupling constants in hydrogen‐bonded glycine clusters by Chaudhuri, Puspitapallab, Canuto, Sylvio, Provasi, Patricio F.

“…The influence of the hydrogen bond formation on the NMR spin–spin coupling constants (SSCC), including the Fermi contact (FC), the diamagnetic spin‐orbit, the…”
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Many-body energy decomposition of hydrogen-bonded glycine clusters in gas-phase by Chaudhuri, Puspitapallab, Canuto, Sylvio

“…Hydrogen-bonded cluster of three glycine molecules. A detailed analysis of the many-body contribution to the interaction energies of the gas-phase…”
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Effect of Hydrogen Bond Formation on the NMR Properties of Glycine–HCN Complexes by da Silva, Arnaldo Machado, Ghosh, Angsula, Chaudhuri, Puspitapallab

“…The influence of the hydrogen bond formation on the nuclear magnetic resonance parameters has been investigated for the binary (1:1) and ternary (1:2)…”
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