Spectroscopic investigations and electronic transitions, topology studies, and biological assay of a potent antimicrobial compound: 2-amino-pyrimidine benzoic acid

Observations into the reactivity, docking, DFT, and MD simulations of fludarabine and clofarabine in various solvents

(2023) G. Venkatesh et al.   JOURNAL OF MOLECULAR LIQUIDS

Synthesis, spectroscopic investigations, topological non-covalent interactions, chemical reactivity, molecular docking and molecular dynamic simulation on piperazine succinate - A potential antimicrobial compound

(2023) V.S. Jeba Reeda et al.   Journal of Molecular Structure

An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations

(2022) G. Venkatesh et al.   JOURNAL OF MOLECULAR STRUCTURE

Hydrogen bonding interactions on molecular properties of pesticidal compound 4-nitrophthalic acid: experimental density functional theory computations, electron localized function, localized orbital locator analysis and molecular docking scrutiny

(2022) P. Divya et al.   SPECTROSCOPY LETTERS

Empirical and computational studies on newly synthesis cyclohexylammonium perchlorate

(2021) Chaima Daghar et al.   JOURNAL OF MOLECULAR STRUCTURE

Insight into non-covalent interactions in a tetrachlorocadmate salt with promising NLO properties: Experimental and computational analysis

(2021) Ikram Jomaa et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate

(2021) Mouna Medimagh et al.   JOURNAL OF KING SAUD UNIVERSITY SCIENCE

Pesticidal compound Pirimicarb: Spectral analysis, DFT computations, molecular docking study and in vitro bioactivity

(2018) P. Divya et al.   CHEMICAL PHYSICS LETTERS

Molecular docking studies, charge transfer excitation and wave function analyses (ESP, ELF, LOL) on valacyclovir : A potential antiviral drug

(2018) Fathima Rizwana B. et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Combined experimental and theoretical studies on the molecular structures, spectroscopy, and inhibitor activity of 3-(2-thienyl)acrylic acid through AIM, NBO,FT-IR, FT-Raman, UV and HOMO-LUMO analyses, and molecular docking

(2017) N. Issaoui et al.   JOURNAL OF MOLECULAR STRUCTURE

Quantum chemical computations, vibrational spectroscopic analysis and antimicrobial studies of 2,3-Pyrazinedicarboxylic acid

(2015) T. Joselin Beaula et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Anti-Cancer Pyrimidines in Diverse Scaffolds: A Review of Patent Literature

(2014) Ramandeep Kaur et al.   Recent Patents on Anti-Cancer Drug Discovery

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

(2012) Christopher A. Lipinski et al.   ADVANCED DRUG DELIVERY REVIEWS

Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery

(2012) Xuan-Yu Meng et al.   Current Computer-Aided Drug Design

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Design and synthesis of novel thiophenecarbohydrazide, thienopyrazole and thienopyrimidine derivatives as antioxidant and antitumor agents

(2010) Ameen Abu-Hashem et al.   ACTA PHARMACEUTICA

Intramolecular hydrogen bonds in the sulfonamide derivatives of oxamide, dithiooxamide, and biuret. FT-IR and DFT study, AIM and NBO analysis

(2010) B.A. Shainyan et al.   TETRAHEDRON

Polar Coordinate Representation ofHb(rc) versus (ℏ2/8m)▽2ρb(rc) at BCP in AIM Analysis: Classification and Evaluation of Weak to Strong Interactions

(2009) Waro Nakanishi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

FT-IR, FT-Raman, ab initio and DFT structural and vibrational frequency analysis of 6-aminopenicillanic acid

(2009) J. Swaminathan et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Synthesis and biological evaluation of novel 2,4,5-substituted pyrimidine derivatives for anticancer activity

(2008) Fuchun Xie et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Localized-orbital locator (LOL) profiles of chemical bonding

(2008) Heiko Jacobsen   CANADIAN JOURNAL OF CHEMISTRY

Theoretical IR spectral density of H-bond in liquid phase: Combined effects of anharmonicities, Fermi resonances, direct and indirect relaxations

(2007) Najeh Rekik et al.   JOURNAL OF MOLECULAR LIQUIDS