Persistent prevalence of supramolecular architectures of novel ultrasonically synthesized hydrazones due to hydrogen bonding [X–H⋯O; X=N]: Experimental and density functional theory analyses

Facile preparation, characterization, SC-XRD and DFT/DTDFT study of diversely functionalized unsymmetrical bis-aryl-α, β-unsaturated ketone derivatives

(2020) Muhammad Khalid et al.   JOURNAL OF MOLECULAR STRUCTURE

Crystallographic and first‐principles density functional theory study on the structure, noncovalent interactions, and chemical reactivity of 1,5‐benzodiazepin‐2‐ones derivatives

(2019) Melek Hajji et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Synthesis, XRD, spectral (IR, UV–Vis, NMR) characterization and quantum chemical exploration of benzoimidazole‐based hydrazones: A synergistic experimental‐computational analysis

(2019) Muhammad Rafiq et al.   APPLIED ORGANOMETALLIC CHEMISTRY

Facile synthesis, crystal growth, characterization and computational study of new pyridine‐based halogenated hydrazones: Unveiling the stabilization behavior in terms of noncovalent interactions

(2019) Akbar Ali et al.   APPLIED ORGANOMETALLIC CHEMISTRY

Alkylation of 2-oxo(thioxo)-thieno[2,3-d]pyrimidine-4-ones: Experimental and theoretical study

(2019) Maksym Fizer et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, experimental characterization and theoretical calculation of novel charge transfer complex between (S, S)-bis-N,N-sulfonyl bis –l-phenylalanine dimethylester and 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ)

(2019) Messaouda Mohamdi et al.   JOURNAL OF MOLECULAR STRUCTURE

Benzo[c][1,2,5]selenadiazole organoselenium derivatives: Synthesis, X-ray, DFT, Fukui analysis and electrochemical behavior

(2019) Halima Ouahine et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, crystal structure, hirshfeld surface analysis, DFT calculations and thermal properties of a new anilinium derivative chlorostannate(IV) hybrid compound

(2019) Sofiane Bouacida et al.   JOURNAL OF MOLECULAR STRUCTURE

Cyclization of chalcones into N-propionyl pyrazolines for their single crystal X-ray, computational and antibacterial studies

(2019) Mohammad Asad et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular salts of terephthalic acids with 2-aminopyridine and 2-aminothiazole derivatives as potential antioxidant agents; Base-Acid-Base type architectures

(2019) Ezzat Khan et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthetic, spectroscopic, SC-XRD and nonlinear optical analysis of potent hydrazide derivatives: A comparative experimental and DFT/TD-DFT exploration

(2019) Burhan Khan et al.   JOURNAL OF MOLECULAR STRUCTURE

Structural parameters, electronic, linear and nonlinear optical exploration of thiopyrimidine derivatives: A comparison between DFT/TDDFT and experimental study

(2019) Ajaz Hussain et al.   JOURNAL OF MOLECULAR STRUCTURE

Structural, SC-XRD and spectroscopic investigation of schiff base derivatives: A joint experimental and DFT investigation

(2018) Muhammad Khalid et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, molecular docking and DNA binding studies of phthalimide-based copper(II) complex: In vitro antibacterial, hemolytic and antioxidant assessment

(2018) Rizwan Arif et al.   JOURNAL OF MOLECULAR STRUCTURE

Recent advances in the synthesis of fluorinated hydrazones

(2018) Rui Guo et al.   RSC Advances

Synthesis, single crystal analysis and DFT based computational studies of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrim idin-1-ium 3,4,5-trihydroxybenzoate -methanol (DETM)

(2018) Muhammad Nawaz Tahir et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, crystal structures, spectroscopic and nonlinear optical properties of chalcone derivatives: A combined experimental and theoretical study

(2017) Muhammad Nadeem Arshad et al.   JOURNAL OF MOLECULAR STRUCTURE

Facile synthesis, single crystal analysis, and computational studies of sulfanilamide derivatives

(2017) Muhammad Nawaz Tahir et al.   JOURNAL OF MOLECULAR STRUCTURE

Design, synthesis and cytotoxicity evaluation of pyrazolyl pyrazoline and pyrazolyl aminopyrimidine derivatives as potential anticancer agents

(2017) Raquib Alam et al.   MEDICINAL CHEMISTRY RESEARCH

Optical nonlinearity, limiting and switching characteristics of novel ruthenium metal-organic complex

(2017) K.B. Manjunatha et al.   OPTICAL MATERIALS

Comparison of different hybrid DFT methods on structural, spectroscopic, electronic and NLO parameters for a potential NLO material

(2017) Sümeyye Altürk et al.   Computational and Theoretical Chemistry

Effects of Counterions with Multiple Charges on the Linear and Nonlinear Optical Properties of Polymethine Salts

(2016) Zhong’an Li et al.   CHEMISTRY OF MATERIALS

Pyrene fused perylene diimides: synthesis, characterization and applications in organic field-effect transistors and optical limiting with high performance

(2015) Xuejun Zhan et al.   CHEMICAL COMMUNICATIONS

Synthesis and optical power limiting properties of heteroleptic Mo3S7 clusters

(2015) David Recatalá et al.   DALTON TRANSACTIONS

Vibrational spectroscopic and molecular docking study of 2-Benzylsulfanyl-4-[(4-methylphenyl)-sulfanyl]-6-pentylpyrimidine-5-carbonitrile, a potential chemotherapeutic agent

(2015) Nadia G. Haress et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Density functional theory (DFT) and natural bond orbital (NBO) study of vibrational spectra and intramolecular hydrogen bond interaction of l-ornithine–l-aspartate

(2015) Linwei Li et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Diketopyrrolopyrrole-Porphyrin Conjugates with High Two-Photon Absorption and Singlet Oxygen Generation for Two-Photon Photodynamic Therapy

(2014) Julie Schmitt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Natural hydrazine-containing compounds: Biosynthesis, isolation, biological activities and synthesis

(2014) Géraldine Le Goff et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Spectroscopic studies (FTIR, FT-Raman and UV–Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods

(2013) S. Muthu et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Yoropyrazone, a new naphthopyridazone alkaloid isolated from Streptomyces sp. IFM 11307 and evaluation of its TRAIL resistance-overcoming activity

(2012) Mohamed S Abdelfattah et al.   JOURNAL OF ANTIBIOTICS

Reaction of pregnenolone with cyanoacetylhydrazine: Novel synthesis of hydrazide–hydrazone, pyrazole, pyridine, thiazole, thiophene derivatives and their cytotoxicity evaluations

(2012) Rafat M. Mohareb et al.   STEROIDS

Katorazone, a new yellow pigment with a 2-azaquinone-phenylhydrazone structure produced by Streptomyces sp. IFM 11299

(2012) Mohamed S. Abdelfattah et al.   TETRAHEDRON LETTERS

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

Vibrational spectroscopic studies and Natural Bond Orbital analysis of 4,6-dichloro-2-(methylthio)pyrimidine based on density functional theory

(2011) V. Balachandran et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Antimicrobial activity and a SAR study of some novel benzimidazole derivatives bearing hydrazone moiety

(2010) Yusuf Özkay et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

N-Hydroxypyridones, Phenylhydrazones, and a Quinazolinone fromIsaria farinosa

(2010) Cheng Ma et al.   JOURNAL OF NATURAL PRODUCTS

Vibrational spectroscopic study and NBO analysis on bis(4-amino-5-mercapto-1,2,4-triazol-3-yl) methane using DFT method

(2010) S. Subashchandrabose et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Density functional study of the corrosion inhibition properties of 1,2,4-triazole and its amino derivatives

(2009) A. Lesar et al.   CHEMICAL PHYSICS LETTERS

Synthesis of some new 1,2,4-triazoles starting from isonicotinic acid hydrazide and evaluation of their antimicrobial activities

(2009) Hacer Bayrak et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Experimental and CIS, TD-DFT, ab initio calculations of visible spectra and the vibrational frequencies of sulfonyl azide-azoic dyes

(2008) Abbas Teimouri et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY