Stabilization of Supramolecular Assembly of N‐Substituted Benzylidene Acetohydrazide Analogs by Non‐Covalent Interactions: A Concise Experimental and Theoretical Approach

New mechanism insights into methane steam reforming on Pt/Ni from DFT and experimental kinetic study

(2020) Juntian Niu et al.   FUEL

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

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

Rationalizing the stability and interactions of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2-hydroxy-3,5-dinitrobenzoate salt

(2019) Muhammad Nawaz Tahir et al.   JOURNAL OF MOLECULAR STRUCTURE

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

Hydrogen evolution reaction mechanism on 2H-MoS2 electrocatalyst

(2019) Wang Li et al.   APPLIED SURFACE SCIENCE

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

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

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

Unveiling the active sites of graphene-catalyzed peroxymonosulfate activation

(2016) Xiaoguang Duan et al.   CARBON

Electronic structure and reactivity of (TiO2)n (n=1–10) nano-clusters: Global and local hardness based DFT study

(2016) Ali Arab et al.   COMPUTATIONAL MATERIALS SCIENCE

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

Intermolecular atom–atom bonds in crystals – a chemical perspective

(2015) Tejender S. Thakur et al.   IUCrJ

Hydrazone-based switches, metallo-assemblies and sensors

(2014) Xin Su et al.   CHEMICAL SOCIETY REVIEWS

Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory

(2014) Xiaowa Nie et al.   JOURNAL OF CATALYSIS

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

A combined experimental and theoretical (DFT and AIM) studies on synthesis, molecular structure, spectroscopic properties and multiple interactions analysis in a novel Ethyl-4-[2-(thiocarbamoyl)hydrazinylidene]-3,5-dimethyl-1H-pyrrole-2-carboxylate and its dimer

(2013) R.N. Singh et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

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

(2009) Zhiguo Zhang et al.   CHEMICAL SOCIETY REVIEWS

C–H⋯Br, C–Br⋯Br, and C–Br⋯π interactions in the crystal structures of mesitylene- and dimesitylmethane-derived compounds bearing bromomethyl units

(2009) Monika Mazik et al.   TETRAHEDRON

Lone pair–π interactions: a new supramolecular bond?

(2008) Tiddo J. Mooibroek et al.   CRYSTENGCOMM