DFT and TDDFT exploration on the role of pyridyl ligands with copper toward bonding aspects and light harvesting

Synthesis, Characterization, DFT Studies of Novel Cu(II), Zn(II), VO(II), Cr(III), and La(III) Chloro-Substituted Schiff Base Complexes: Aspects of Its Antimicrobial, Antioxidant, Anti-Inflammatory, and Photodegradation of Methylene Blue

(2023) Laila H. Abdel-Rahman et al.   MOLECULES

Electronic structures and ligand effect on redox potential of iron and cobalt complexes: a computational insight

(2023) Manjeet Kumar et al.   STRUCTURAL CHEMISTRY

l-Isoleucine-Schiff Base Copper(II) Coordination Polymers: Crystal Structure, Spectroscopic, Hirshfeld Surface, and DFT Analyses

(2023) Iván F. Chavez-Urias et al.   ACS Omega

Chemoselective detection based on experimental and theoretical calculations of Cu2+ ions via deprotonation of chromone derived probe and its application

(2022) Parul Bhalla et al.   JOURNAL OF MOLECULAR STRUCTURE

Electronic structures, bonding aspects and spectroscopic parameters of homo/hetero valent bridged dinuclear transition metal complexes

(2022) Oval Yadav et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Electronic structures and energetic of metal(II)-superoxo species: a DFT exploration

(2022) Monika et al.   STRUCTURAL CHEMISTRY

Theoretical exploration on structures, bonding aspects and molecular docking of α-aminophosphonate ligated copper complexes against SARS-CoV-2 proteases

(2022) Oval Yadav et al.   Frontiers in Pharmacology

Electronic, geometrical and photophysical facets of five coordinated porphyrin N-heterocyclic carbene transition metals complexes: A theoretical study

(2022) Manjeet Kumar et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Electronic structures, bonding, and spin state energetics of biomimetic mononuclear and bridged dinuclear iron complexes: a computational examination

(2021) Monika et al.   STRUCTURAL CHEMISTRY

An efficient synthesis towards the core of Crinipellin: TD-DFT and docking studies

(2021) Raghaba Sahu et al.   Journal of Saudi Chemical Society

Electronic structures, bonding and energetics of non-heme mono and dinuclear iron-TPA complexes: a computational exploration

(2021) Oval Yadav et al.   STRUCTURAL CHEMISTRY

Design of New Schiff-Base Copper(II) Complexes: Synthesis, Crystal Structures, DFT Study, and Binding Potency toward Cytochrome P450 3A4

(2021) Tunde L. Yusuf et al.   ACS Omega

Elucidating the contribution of solvent on the catecholase activity in a mononuclear Cu(II) system: An experimental and theoretical approach

(2021) M. Shahid et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, crystal structure and antioxidant activity of butylphenol Schiff bases: Experimental and DFT study

(2021) Aiping Xing et al.   JOURNAL OF MOLECULAR STRUCTURE

1D Copper(II)-Aroylhydrazone Coordination Polymers: Magnetic Properties and Microwave Assisted Oxidation of a Secondary Alcohol

(2020) Manas Sutradhar et al.   Frontiers in Chemistry

Theoretical study of copper binding to GHK peptide

(2020) Nadiyah Alshammari et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Unprecedented Copper(II) Complex with a Topoquinone-like Moiety as a Structural and Functional Mimic for Copper Amine Oxidase: Role of Copper(II) in the Genesis and Amine Oxidase Activity

(2019) Ritambhara Jangir et al.   ACS Catalysis

Anticancer properties, apoptosis and catecholase mimic activities of dinuclear cobalt(II) and copper(II) Schiff base complexes

(2019) M. Naqi Ahamad et al.   BIOORGANIC CHEMISTRY

A comparison between observed and DFT calculations on structure of 5-(4-chlorophenyl)-2-amino-1,3,4-thiadiazole

(2019) Nagaraju Kerru et al.   Scientific Reports

DNA binding and cytotoxicity of two Cu(II) complexes containing a Schiff base ligand along with 1,10-phenanthroline or imidazole as a coligand

(2018) Manjuri K. Koley et al.   INORGANICA CHIMICA ACTA

Synthesis, crystal structure, spectral and DFT studies of potent isatin derived metal complexes

(2018) Sajjad Hussain Sumrra et al.   JOURNAL OF MOLECULAR STRUCTURE

Phase Control of Ferromagnetic Copper(II) Carbonate Coordination Polymers through Reagent Concentration

(2018) David Z. T. Mulrooney et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Photochemically active DNA-intercalating ruthenium and related complexes – insights by combining crystallography and transient spectroscopy

(2017) Christine J. Cardin et al.   Chemical Science

Spin crossover-induced colossal positive and negative thermal expansion in a nanoporous coordination framework material

(2017) Benjamin R. Mullaney et al.   Nature Communications

Cross C–S coupling reaction catalyzed by copper(i) N-heterocyclic carbene complexes

(2017) Wei-Kai Huang et al.   RSC Advances

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Self-assembled metal–organic polyhedra: An overview of various applications

(2016) Harsh Vardhan et al.   COORDINATION CHEMISTRY REVIEWS

A radical rebound mechanism for the methane oxidation reaction promoted by the dicopper center of a pMMO enzyme: a computational perspective

(2016) Júlio C. S. Da Silva et al.   DALTON TRANSACTIONS

Mechanistic investigation of the uncatalyzed esterification reaction of acetic acid and acid halides with methanol: a DFT study

(2016) Monsurat M. Lawal et al.   JOURNAL OF MOLECULAR MODELING

Ruthenium(ii)-polypyridyl zirconium(iv) metal–organic frameworks as a new class of sensitized solar cells

(2016) W. A. Maza et al.   Chemical Science

Dinuclear lanthanide(iii)/zinc(ii) complexes with methyl 2-pyridyl ketone oxime

(2015) Nikolaos C. Anastasiadis et al.   DALTON TRANSACTIONS

Computational Examination on the Active Site Structure of a (Peroxo)diiron(III) Intermediate in the Amine Oxygenase AurF

(2015) Prabha Jayapal et al.   INORGANIC CHEMISTRY

Theoretical and Experimental Electrostatic Potential around the m-Nitrophenol Molecule

(2015) Mokhtaria Drissi et al.   MOLECULES

Carboxylate-assisted C–H activation of phenylpyridines with copper, palladium and ruthenium: a mass spectrometry and DFT study

(2015) A. Gray et al.   Chemical Science

ortho-Hydroxylation of aromatic acids by a non-heme FeVO species: how important is the ligand design?

(2014) Azaj Ansari et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanistic Insights on the ortho-Hydroxylation of Aromatic Compounds by Non-heme Iron Complex: A Computational Case Study on the Comparative Oxidative Ability of Ferric-Hydroperoxo and High-Valent FeIV═O and FeV═O Intermediates

(2013) Azaj Ansari et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effects of Dispersion in Density Functional Based Quantum Mechanical/Molecular Mechanical Calculations on Cytochrome P450 Catalyzed Reactions

(2012) Richard Lonsdale et al.   Journal of Chemical Theory and Computation

Quantum chemical study in the direction to design efficient donor-bridge-acceptor triphenylamine sensitizers with improved electron injection

(2012) Ahmad Irfan et al.   JOURNAL OF MOLECULAR MODELING

Experimental and Computational Approaches to the Molecular Structure of 3-(2-Mercaptopyridine)phthalonitrile

(2011) Hasan Tanak et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

The ground states of iron(III) porphines: Role of entropy–enthalpy compensation, Fermi correlation, dispersion, and zero-point energies

(2011) Kasper P. Kepp   JOURNAL OF INORGANIC BIOCHEMISTRY

Post-Synthesis Modification of a Metal–Organic Framework To Form Metallosalen-Containing MOF Materials

(2011) Abraham M. Shultz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Secondary building units, nets and bonding in the chemistry of metal–organic frameworks

(2009) David J. Tranchemontagne et al.   CHEMICAL SOCIETY REVIEWS

Synthesis and characterization of some new Co(II) and Cd(II) macroacyclic Schiff-base complexes containing piperazine moiety

(2009) Hassan Keypour et al.   POLYHEDRON