The molecular basis of working mechanism of natural polyphenolic antioxidants
In this review, we present a summary of the research work performed so far using high
accuracy quantum chemical methods on polyphenolic antioxidant compounds. We have …
accuracy quantum chemical methods on polyphenolic antioxidant compounds. We have …
Electronic structures of metal sites in proteins and models: contributions to function in blue copper proteins
Approximately one-half of all known protein crystal structures in the protein data bank (PDB)
contain metal ion cofactors, which play vital roles in charge neutralization, structure, and …
contain metal ion cofactors, which play vital roles in charge neutralization, structure, and …
A direct MP2 gradient method
We present a direct method for evaluating the gradient of the second-order Møller-Plesset
(MP2) energy without storing any quartic quantities, such as two-electron repulsion integrals …
(MP2) energy without storing any quartic quantities, such as two-electron repulsion integrals …
Synergistically integrated phosphonated poly (pentafluorostyrene) for fuel cells
Modern electrochemical energy conversion devices require more advanced proton
conductors for their broad applications. Phosphonated polymers have been proposed as …
conductors for their broad applications. Phosphonated polymers have been proposed as …
Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamer
An obstacle to obtaining vibrational frequencies of large molecules via second-order Møller—
Plesset (MP2) theory has been the need to store transformed electron repulsion integral …
Plesset (MP2) theory has been the need to store transformed electron repulsion integral …
An introduction to coupled cluster theory for computational chemists
Since its introduction into quantum chemistry in the late 1960s by Cizek and Paldusf “3
coupled cluster theory has emerged as perhaps the most reliable, yet computationally …
coupled cluster theory has emerged as perhaps the most reliable, yet computationally …
Solvent effects. 1. The mediation of electrostatic effects by solvents
Conclusions The ring opening of thiirane is predicted to follow a conrotatory mechanism with
an activation barrier of 51.3±4.0 kcal mol'1 with the ZPVE correction, the top of the barrier …
an activation barrier of 51.3±4.0 kcal mol'1 with the ZPVE correction, the top of the barrier …
[PDF][PDF] Molecular mechanics and quantum chemical study on sites of action of sanguinarine using vibrational spectroscopy based on molecular mechanics and …
R Gobato, A Heidari - Malaysian Journal of Chemistry, 2018 - researchgate.net
Sanguinarine is an alkaloid studied in the treatment of cancer cell proliferation. Found in
several plants with Argemone mexicana Linn, the plant is used in traditional medicine from …
several plants with Argemone mexicana Linn, the plant is used in traditional medicine from …
All-metal aromaticity and antiaromaticity
AI Boldyrev, LS Wang - Chemical reviews, 2005 - ACS Publications
Since its introduction by August Kekulé in 1865, 1 the concept of aromaticity has been
continuously conquering new territories in chemistry (refs 2-20 are only a small fraction of …
continuously conquering new territories in chemistry (refs 2-20 are only a small fraction of …
Fluoropolymer-MOF Hybrids with Switchable Hydrophilicity for 19F MRI-Monitored Cancer Therapy
Cancer theranostics that combines cancer diagnosis and therapy is a promising approach
for personalized cancer treatment. However, current theranostic strategies suffer from low …
for personalized cancer treatment. However, current theranostic strategies suffer from low …