Halogen bonding: A halogen-centered noncovalent interaction yet to be understood
In addition to the underlying basic concepts and early recognition of halogen bonding, this
paper reviews the conflicting views that consistently appear in the area of noncovalent …
paper reviews the conflicting views that consistently appear in the area of noncovalent …
DFT study of therapeutic potential of graphitic carbon nitride (g-C3N4) as a new drug delivery system for carboplatin to treat cancer
M Shamim, M Perveen, S Nazir, M Hussnain… - Journal of Molecular …, 2021 - Elsevier
DFT studies were performed to evaluate the chemotherapeutic potential of gC 3 N 4 as a
drug carrier for carboplatin in cancer treatment. The optimized, electronic and excited-state …
drug carrier for carboplatin in cancer treatment. The optimized, electronic and excited-state …
Computational study of inclusion complex of l-Glutamine/beta-Cycldextrin: Electronic and intermolecular interactions investigations
Density functional theory (DFT) calculations at the B97-D3/6-31G (d) level are performed to
investigate the inclusion complex of l-Glutamine/β–Cyclodextrin. The results indicate, the …
investigate the inclusion complex of l-Glutamine/β–Cyclodextrin. The results indicate, the …
Quantitative investigations of intermolecular interactions in 2-amino-3-nitropyridine polymorphs: inputs from quantum mechanical calculations
Two polymorphic forms (Form–I and Form–II) of 2-amino-3-nitropyridine are structurally
characterized by single crystal X-ray diffraction analysis and compared with another …
characterized by single crystal X-ray diffraction analysis and compared with another …
Combined experimental and theoretical studies of Quinoxalinone-based Spiropyrrolidines: Estimation of non-covalent interactions
Dipolar cycloaddition reaction of azomethine ylides (generated in situ) with (E)-3-
styrylquinoxalin-2 (1H)-one as dipolarophile was developed to access a quinoxalinone …
styrylquinoxalin-2 (1H)-one as dipolarophile was developed to access a quinoxalinone …
A DFT approach for finding therapeutic potential of two dimensional (2D) graphitic carbon nitride (GCN) as a drug delivery carrier for curcumin to treat cardiovascular …
The density functional theory (DFT) analysis is used to predict the therapeutic potential of
Graphitic carbon nitride (GCN) as a medicinal carrier for curcumin for the treatment of …
Graphitic carbon nitride (GCN) as a medicinal carrier for curcumin for the treatment of …
On the importance of unconventional Cu⋯ π interaction in tetrachloro-bis (1, 10-phenanthroline)-dicopper (II) complex: Insights from experiment and theory
P Dey, A Hossain, SK Seth - Journal of Molecular Structure, 2024 - Elsevier
A copper-phenanthroline complex, namely [bis (μ 2‑chloro)-dichloro-bis (1, 10-
phenanthroline)-di-copper (II)] has been synthesized and structurally characterized by single …
phenanthroline)-di-copper (II)] has been synthesized and structurally characterized by single …
Quantitative analysis of the interplay of hydrogen bonds in M (II)-hexaaqua complexes with HMTA [M (II)= Co (II), Mg (II); HMTA= hexamethylenetetramine]
Two octahedral hexaaqua complexes, namely hexa-aqua-cobalt (II) dinitrate bis (
hexamethylenetetramine) tetrahydrate and hexa-aqua-mangnesium (II) dinitrate bis …
hexamethylenetetramine) tetrahydrate and hexa-aqua-mangnesium (II) dinitrate bis …
Unravelling the nature of binding of cubane and substituted cubanes within cucurbiturils: A DFT and NCI study
NS Venkataramanan, A Suvitha, Y Kawazoe - Journal of Molecular Liquids, 2018 - Elsevier
The nature of interactions between the neutral, charged and substituted cubane, within
cucurbituril host were analyzed employing the dispersion corrected density functional …
cucurbituril host were analyzed employing the dispersion corrected density functional …
Mapping the Interaction Landscape of Adenosine and Minoxidil Sulfate Using an Independent Gradient Model Based on Hirshfeld Partition and Interaction Region …
SA Sunny, A Prakash, R Almeer… - The Journal of Physical …, 2024 - ACS Publications
Using theoretical techniques, the interactions between adenosine (AD) and minoxidil sulfate
(MS) were studied using the DFT/M06-2X/aug-cc-pVDZ level of theory. The formation of the …
(MS) were studied using the DFT/M06-2X/aug-cc-pVDZ level of theory. The formation of the …