Synthesis of Diaminopyrimidine Sulfonate Derivatives and Exploration of Their Structural and Quantum Chemical Insights via SC-XRD and the DFT Approach

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

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

Quantum chemical designing of indolo[3,2,1-jk]carbazole-based dyes for highly efficient nonlinear optical properties

(2019) Muhammad Usman Khan et al.   CHEMICAL PHYSICS LETTERS

Electron Donor and Acceptor Influence on the Nonlinear Optical Response of Diacetylene-Functionalized Organic Materials (DFOMs): Density Functional Theory Calculations

(2019) Muhammad Khalid et al.   MOLECULES

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

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

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

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

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

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

First theoretical probe for efficient enhancement of nonlinear optical properties of quinacridone based compounds through various modifications

(2018) Muhammad Usman Khan et al.   CHEMICAL PHYSICS LETTERS

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

Natural Bond Orbital (NBO) Population Analysis of 1-Azanapthalene-8-ol

(2014) Rubarani P. Gangadharan et al.   ACTA PHYSICA POLONICA A

Design, Synthesis, and Biological Evaluation of Unconventional Aminopyrimidine, Aminopurine, and Amino-1,3,5-triazine Methyloxynucleosides

(2014) Gloria Fernández-Cureses et al.   ChemMedChem

Discovery of Mono- and Disubstituted 1H-Pyrazolo[3,4]pyrimidines and 9H-Purines as Catalytic Inhibitors of Human DNA Topoisomerase IIα

(2014) Barbara Pogorelčnik et al.   ChemMedChem

Discovery of tetrahydropyrido[4,3-d]pyrimidine derivatives for the treatment of neuropathic pain

(2013) Monika Sharma et al.   BIOORGANIC CHEMISTRY

Synthesis and biological study of novel bis-chalcones, bis-thiazines and bis-pyrimidines

(2012) A. Nagaraj et al.   Journal of the Iranian Chemical Society

Rethinking the term “pi-stacking”

(2012) Chelsea R. Martinez et al.   Chemical Science

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

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

A Frontier Molecular Orbital Theory Approach to Understanding the Mayr Equation and to Quantifying Nucleophilicity and Electrophilicity by Using HOMO and LUMO Energies

(2012) Lian-Gang Zhuo et al.   Asian Journal of Organic Chemistry

Organic Semiconductors and Conductors with tert-Butyl Substituents

(2012) Toshiki Higashino et al.   Crystals

A Tutorial on Nonlinear Photonic Applications of Carbon Nanotube and Graphene

(2011) Shinji Yamashita   JOURNAL OF LIGHTWAVE TECHNOLOGY

Synthesis of novel 5-amino-thiazolo[4,5-d]pyrimidines as E. coli and S. aureus SecA inhibitors

(2010) Mi-Yeon Jang et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Synthesis of new pyrrolo[2,3-d]pyrimidine derivatives as antibacterial and antifungal agents

(2010) Khalid Mohammed Hassan Hilmy et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

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

Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals

(2008) Mark A. Spackman et al.   CRYSTENGCOMM

Hirshfeld surface analysis

(2008) Mark A. Spackman et al.   CRYSTENGCOMM

Through-space interactions between parallel-offset arenes at the van der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM computations

(2008) Franco Cozzi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS