2-Amino-6-methylpyridine based co-crystal salt formation using succinic acid: Single-crystal analysis and computational exploration

π-π stacking interactions: Non-negligible forces for stabilizing porous supramolecular frameworks

(2020) Ji-Hua Deng et al.   Science Advances

Synthesis and solid state self-assembly of a 1,4-diazepine derivative: Water cluster as molecular glue and conformational isomerism

(2020) Mehwash Zia 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

A facile microwave assisted synthesis and structure elucidation of (3R)-3-alkyl-4,1-benzoxazepine-2,5-diones by crystallographic, spectroscopic and DFT studies

(2020) Abdul Rauf Raza et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Facile Synthesis, Spectral (IR, Mass, UV−Vis, NMR), Linear and Nonlinear Investigation of the Novel Phosphonate Compounds: A Combined Experimental and Simulation Study

(2020) Muhammad Khalid et al.   ChemistrySelect

Physicochemical and DFT studies on new organic Bis-(2-amino-6-methylpyridinium) succinate monohydrate good quality single crystal for nonlinear optical applications

(2020) R. Kaliammal et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, spectroscopic, SC-XRD characterizations and DFT based studies of ethyl2-(substituted-(2-benzylidenehydrazinyl))thiazole-4-carboxylate derivatives

(2019) Muhammad Haroon et al.   JOURNAL OF MOLECULAR STRUCTURE

Targeting cyclic nucleotide phosphodiesterase 5 (PDE5) in brain: Toward the development of a PET radioligand labeled with fluorine-18

(2019) Barbara Wenzel et al.   BIOORGANIC 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

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

Efficient Synthesis by Mono‐Carboxy Methylation of 4,4′‐Biphenol, X‐ray Diffraction, Spectroscopic Characterization and Computational Study of the Crystal Packing of Ethyl 2‐((4′‐hydroxy‐[1,1′‐biphenyl]‐4‐yl)oxy)acetate

(2019) Burhan Khan et al.   ChemistrySelect

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

Synthesis and structural analysis of novel indole derivatives by XRD, spectroscopic and DFT studies

(2019) Sobia Tariq 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

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

DFT and single crystal analysis of the pyrimethamine-based novel co-crystal salt: 2,4-diamino-5-(4-chloro-phenyl)-6-ethylpyrimidin-1-ium:4-hydroxybenzoate:methanol:hydrate (1:1:1:1) (DEHMH)

(2019) Muhammad Ashfaq et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, crystal structure, spectroscopic, electronic and nonlinear optical properties of potent thiazole based derivatives: Joint experimental and computational insight

(2019) Muhammad Haroon 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

Molecular structure of 1,4-bis(substituted-carbonyl)benzene: A combined experimental and theoretical approach

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

Ordered mesoporous N-doped carbon supported Ru for selective adsorption and hydrogenation of quinoline

(2018) Xiaolong Yu et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Tandem Condensation/Rearrangement Reaction of 2-Aminohetarene N -Oxides for the Synthesis of Hetaryl Carbamates

(2018) Dmitry M. Bystrov et al.   ADVANCED SYNTHESIS & CATALYSIS

Quantum chemical design of triple hybrid organic, inorganic and organometallic materials: An efficient two-dimensional second-order nonlinear optical material

(2018) Shabbir Muhammad   MATERIALS CHEMISTRY AND PHYSICS

Applications of π-π stacking interactions in the design of drug-delivery systems

(2018) Wan-Ru Zhuang et al.   JOURNAL OF CONTROLLED RELEASE

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

Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: A DFT refine experimental study

(2018) Rifat Jawaria et al.   INORGANICA CHIMICA ACTA

First principles study for the key electronic, optical and nonlinear optical properties of novel donor-acceptor chalcones

(2017) Shabbir Muhammad et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Exploring the possible existence of oxygen-bridged planarized 4-aminopyridine: promising structure, charge transport and nonlinear optical properties

(2017) Shabbir Muhammad et al.   Journal of Materials Chemistry C

What is NBO analysis and how is it useful?

(2016) F. Weinhold et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Novel polyamide/layered silicate nanocomposites with improved mechanical properties: Thermal and mechanical investigation

(2015) Yagoub Mansoori et al.   POLYMER SCIENCE SERIES B

Crystal structure refinement withSHELXL

(2015) George M. Sheldrick   Acta Crystallographica Section C-Structural Chemistry

Novel N-Linked Aminopiperidine-Based Gyrase Inhibitors with Improved hERG and in Vivo Efficacy against Mycobacterium tuberculosis

(2014) Shahul Hameed P et al.   JOURNAL OF MEDICINAL CHEMISTRY

Interplay between the Diradical Character and Third-Order Nonlinear Optical Properties in Fullerene Systems

(2012) Shabbir Muhammad et al.   CHEMISTRY-A EUROPEAN JOURNAL

Comparative study of diradical characters and third-order nonlinear optical properties of linear/cyclic acenes versus phenylenes

(2012) Shabbir Muhammad et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

WinGXandORTEP for Windows: an update

(2012) Louis J. Farrugia   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Multiwfn: A multifunctional wavefunction analyzer

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

Theoretical investigation on the second hyperpolarizabilities of open-shell singlet systems by spin-unrestricted density functional theory with long-range correction: Range separating parameter dependence

(2010) Sean Bonness et al.   CHEMICAL PHYSICS LETTERS

Visualisation and characterisation of voids in crystalline materials

(2010) Michael J. Turner et al.   CRYSTENGCOMM

Revealing Noncovalent Interactions

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

Structure validation in chemical crystallography

(2009) Anthony L. Spek   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Novel asymmetrically functionalized bis-dipicolylamine metal complexes: peripheral decoration of a potent anion recognition scaffold

(2009) Joel A. Drewry et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Syntheses of New Spirocarbocyclic Nucleoside Analogs Using Iminonitroso Diels−Alder Reactions

(2008) Weimin Lin et al.   ORGANIC LETTERS

Nickel 2-IminopyridineN-Oxide (PymNox) Complexes: Cationic Counterparts of Salicylaldiminate-Based Neutral Ethylene Polymerization Catalysts

(2008) M. Brasse et al.   ORGANOMETALLICS