Crystal growth, structural and spectroscopic characterization, antimicrobial activity, DNA cleavage, molecular docking and density functional theory calculations of Zn(II) complex with 2-pyridinecarboxylic acid

The stability of the novel Pu(iv) silicate, Cs2PuSi6O15, was predicted from a combination of crystal chemical reasoning and DFT calculations and confirmed by its synthesis via flux crystal growth.

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Molecular conformational analysis, vibrational spectra, NBO, NLO, HOMO–LUMO and molecular docking studies of ethyl 3-( E )-(anthracen-9-yl)prop-2-enoate based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.05.092 ◽

2015 ◽

Vol 150 ◽

pp. 533-542 ◽

Cited By ~ 16

Author(s):

Y. Sheena Mary ◽

Hema Tresa Varghese ◽

C. Yohannan Panicker ◽

Thies Thiemann ◽

Abdulaziz A. Al-Saadi ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Docking Studies ◽

Functional Theory ◽

Molecular Docking Studies ◽

Homo Lumo

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Coordination behaviour, molecular docking, density functional theory calculations and biological activity studies of some transition metal complexes of bis-Schiff base ligand

Applied Organometallic Chemistry ◽

10.1002/aoc.4525 ◽

2018 ◽

Vol 33 (1) ◽

pp. e4525 ◽

Cited By ~ 5

Author(s):

Ehab M. Zayed ◽

Ahmed M.M. Hindy ◽

Gehad G. Mohamed

Keyword(s):

Density Functional Theory ◽

Biological Activity ◽

Schiff Base ◽

Molecular Docking ◽

Transition Metal Complexes ◽

Schiff Base Ligand ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Coordination Behaviour

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Preparation, molecular definition, spectroscopic characterization and density functional theory calculations on N’-(4-(3-methyl-3-phenylcyclobutyl)-3-phenylthiazol-2(3H)-ylidene)benzenesulfonohydrazide

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426507.2020.1728758 ◽

2020 ◽

Vol 195 (7) ◽

pp. 562-569

Author(s):

Fatih Şen ◽

Alaaddin Cukurovali

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spectroscopic Characterization ◽

Functional Theory

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Carbonic anhydrase inhibition of Schiff base derivative of imino-methyl-naphthalen-2-ol: Synthesis, structure elucidation, molecular docking, dynamic simulation and density functional theory calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.11.086 ◽

2018 ◽

Vol 1156 ◽

pp. 193-200 ◽

Cited By ~ 7

Author(s):

Saghir Abbas ◽

Hafiza Huma Nasir ◽

Sumera Zaib ◽

Saqib Ali ◽

Tariq Mahmood ◽

...

Keyword(s):

Density Functional Theory ◽

Schiff Base ◽

Molecular Docking ◽

Carbonic Anhydrase ◽

Structure Elucidation ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Carbonic Anhydrase Inhibition ◽

Base Derivative

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Preparation, characterization, biological activity, density functional theory calculations and molecular docking of chelates of diazo ligand derived from m ‐phenylenediamine and p ‐chlorophenol

Applied Organometallic Chemistry ◽

10.1002/aoc.3753 ◽

2017 ◽

Vol 31 (11) ◽

Cited By ~ 11

Author(s):

Walaa H. Mahmoud ◽

Gehad G. Mohamed ◽

Ahmed M. Refat

Keyword(s):

Density Functional Theory ◽

Biological Activity ◽

Molecular Docking ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Activity Density

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Synthesis, crystal growth, structural, spectral, thermal, optical characteristics and density functional theory calculations of a novel third-order nonlinear optical material: 4-acetylanilinium dihydrogen phosphate (4AADP) single crystals

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.12.001 ◽

2019 ◽

Vol 1180 ◽

pp. 330-343 ◽

Cited By ~ 5

Author(s):

M. Suriya ◽

B. Milton Boaz ◽

G. Chakkaravarthi ◽

G. Vinitha ◽

K. Sakthi Murugesan

Keyword(s):

Density Functional Theory ◽

Crystal Growth ◽

Single Crystals ◽

Density Functional ◽

Nonlinear Optical ◽

Density Functional Theory Calculations ◽

Dihydrogen Phosphate ◽

Nonlinear Optical Material ◽

Third Order ◽

Functional Theory

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Time-dependent morphology evolution and density functional theory calculations to study crystal growth process of a triphenylamine nanorod

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.11.017 ◽

2014 ◽

Vol 1059 ◽

pp. 144-149 ◽

Cited By ~ 4

Author(s):

Lin Kong ◽

Jia-Xiang Yang ◽

Long-Jiu Cheng ◽

Peng Wang ◽

Hong-Ping Zhou ◽

...

Keyword(s):

Density Functional Theory ◽

Crystal Growth ◽

Density Functional ◽

Growth Process ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Morphology Evolution ◽

Functional Theory ◽

Crystal Growth Process

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Silver– N ‐heterocyclic carbene complexes‐catalyzed multicomponent reactions: Synthesis, spectroscopic characterization, density functional theory calculations, and antibacterial study

Archiv der Pharmazie ◽

10.1002/ardp.202100111 ◽

2021 ◽

Author(s):

Aziza Mnasri ◽

Amal Mejri ◽

Sadok M. Al‐Hazmy ◽

Youssef Arfaoui ◽

Ismail Özdemir ◽

...

Keyword(s):

Density Functional Theory ◽

Multicomponent Reactions ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spectroscopic Characterization ◽

Functional Theory ◽

Carbene Complexes ◽

Antibacterial Study

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