Non-covalent interactions abetted supramolecular arrangements of N-Substituted benzylidene acetohydrazide to direct its solid-state network

Experimental and computational investigations of new indole derivatives: A combined spectroscopic, SC-XRD, DFT/TD-DFT and QTAIM analysis

(2020) Sobia Tariq et al.   JOURNAL OF MOLECULAR STRUCTURE

Crystal and Quantum Chemical Exploration of the Potent Monocarbonyl Curcuminoids to Unveil Their Structural and Intriguing Electronic Properties

(2020) Akbar Ali et al.   ChemistrySelect

Efficient Synthesis, SC-XRD, and Theoretical Studies of O-Benzenesulfonylated Pyrimidines: Role of Noncovalent Interaction Influence in Their Supramolecular Network

(2020) Akbar Ali et al.   ACS Omega

Next-Generation Quantum Theory of Atoms in Molecules for the Ground and Excited State of DHCL

(2019) Tian Tian et al.   CHEMICAL PHYSICS LETTERS

Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory

(2019) Saeedreza Emamian et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Single-handed supramolecular double helix of homochiral bis(N-amidothiourea) supported by double crossed C−I···S halogen bonds

(2019) Xiaosheng Yan et al.   Nature Communications

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

Enzymatic poly(gallic acid): A stable multiradical polyanion

(2019) Alejandra Romero-Montero et al.   JOURNAL OF MOLECULAR STRUCTURE

Non-covalent interactions and spectroscopic study of chalcone derivative 1-(4-chlorophenyl)-3-(5-methylfuran-2-yl) prop-2-en-1-one

(2019) Seema Shukla et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular Structure of a Free-Base β-Octaiodo-meso-tetraarylporphyrin. A Rational Route to cis Porphyrin Tautomers?

(2018) Ivar K. Thomassen et al.   CRYSTAL GROWTH & DESIGN

On bond-critical points in QTAIM and weak interactions

(2018) Christian R. Wick et al.   JOURNAL OF MOLECULAR MODELING

Hirshfeld surface analyses and crystal structures of supramolecular self-assembly thiourea derivatives directed by non-covalent interactions

(2018) Ilkay Gumus et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)- N -(pyrimidin-2-yl)benzene-sulfonamide

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

Recent progress in the stabilization of supramolecular assemblies with functional polydiacetylenes

(2018) M. Nazir Tahir et al.   Polymer Chemistry

Structural Characterization of a New Chalcone Compound Containing a Thiophene Moiety: (E)-3-(5-Bromothiophen-2-YL)-1- (2,5-Dichlorothiophen-3-YL)-2-Propen-1-One

(2018) G. E. Delgado et al.   JOURNAL OF STRUCTURAL CHEMISTRY

Synthesis, crystal structure analysis, spectral IR, UV–Vis, NMR assessments, electronic and nonlinear optical properties of potent quinoline based derivatives: Interplay of experimental and DFT study

(2018) Muhammad Khalid et al.   Journal of Saudi Chemical Society

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

MD and QM/MM Study of the Quaternary HutP Homohexamer Complex with mRNA, l-Histidine Ligand, and Mg2+

(2017) Pavlína Pokorná et al.   Journal of Chemical Theory and Computation

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

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

CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems

(2017) Campbell F. Mackenzie et al.   IUCrJ

The structural, electro-optical, charge transport and nonlinear optical properties of 2-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]indan-1,3-dione

(2016) Ahmad Irfan et al.   OPTIK

Kinetic energy density per electron as quick insight into ring strain energies

(2016) Arturo Espinosa Ferao   TETRAHEDRON LETTERS

On the molecular structure of (E)-3-(9H-fluoren-2-yl)-1-(pyridin-2-yl)prop-2-en-1-one, theoretical calculations and SXRD studies

(2015) Pablo Labra-Vázquez et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, crystal structure, spectroscopic and density functional theory (DFT) study of N-[3-anthracen-9-yl-1-(4-bromo-phenyl)-allylidene]-N-benzenesulfonohydrazine

(2015) Muhammad Nadeem Arshad et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Intermolecular atom–atom bonds in crystals – a chemical perspective

(2015) Tejender S. Thakur et al.   IUCrJ

Introducing “UCA-FUKUI” software: reactivity-index calculations

(2014) Jesús Sánchez-Márquez et al.   JOURNAL OF MOLECULAR MODELING

Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV–Visible) study, potential energy surface scan, Fukui function analysis and HOMO–LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods

(2014) S. Saravanan et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

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

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

Organic Semiconductors and Conductors with tert-Butyl Substituents

(2012) Toshiki Higashino et al.   Crystals

Synthesis and antidepressant-like activity evaluation of sulphonamides and sulphonyl-hydrazones

(2011) Kely Navakoski de Oliveira et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Synthesis and in vitro antitubercular activity of ferrocene-based hydrazones

(2011) Aman Mahajan et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis and evaluation of antioxidant and antibacterial activities of new substituted bis(1,3,4-oxadiazoles), 3,5-bis(substituted) pyrazoles and isoxazoles

(2011) Ebraheem Abdu Musad et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis and Anti-HIV Activity of Aryl-2-[(4-cyanophenyl)amino]-4-pyrimidinone hydrazones as Potent Non-nucleoside Reverse Transcriptase Inhibitors

(2011) Xiao-Dong Ma et al.   ChemMedChem

Synthesis and evaluation of novel chloropyrrole molecules designed by molecular hybridization of common pharmacophores as potential antimicrobial agents

(2010) Rajesh A. Rane et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

New octahydroquinazoline derivatives: Synthesis and hypotensive activity

(2010) O.I. El-Sabbagh et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Menthone Aryl Acid Hydrazones: A New Class of Anticonvulsants

(2010) Jainendra Jain et al.   Medicinal Chemistry

Synthesis of novel ribavirin hydrazone derivatives and anti-proliferative activity against A549 lung cancer cells

(2009) Wei-Yong Liu et al.   CARBOHYDRATE RESEARCH

(Thio)urea organocatalysis—What can be learnt from anion recognition?

(2009) Zhiguo Zhang et al.   CHEMICAL SOCIETY REVIEWS

Hirshfeld surface analysis

(2008) Mark A. Spackman et al.   CRYSTENGCOMM

Design, Synthesis, and Structure–Activity Relationship Studies of 4-Quinolinyl- and 9-Acrydinylhydrazones as Potent Antimalarial Agents

(2008) Caterina Fattorusso et al.   JOURNAL OF MEDICINAL CHEMISTRY