Exploration of Nonlinear Optical Properties for the First Theoretical Framework of Non-Fullerene DTS(FBTTh2)2-Based Derivatives

Insights into end‐capped modifications effect on the photovoltaic and optoelectronic properties of S‐shaped fullerene‐free acceptor molecules: A density functional theory computational study for organic solar cells

(2022) Muhammad Haroon et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach

(2021) Anam Rubbab Pasha et al.   JOURNAL OF MOLECULAR STRUCTURE

Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B12N12 Inorganic Nanocluster for Adsorption and Removal of DDT from the Environment

(2021) Muhammad Ramzan Saeed Ashraf Janjua   INORGANIC CHEMISTRY

High-throughput calculations and experimental insights towards the development of potent thiazoline based functional materials

(2021) Muhammad Haroon et al.   Materials Today Communications

Substituent effects of nitro group in cyclic compounds

(2020) Anna Jezuita et al.   STRUCTURAL CHEMISTRY

How does bridging core modification alter the photovoltaic characteristics of triphenylamine‐based hole transport materials? Theoretical understanding and prediction

(2020) Muhammad Ramzan Saeed Ashraf Janjua   CHEMISTRY-A EUROPEAN JOURNAL

Prediction of NLO response of substituted organoimido hexamolybedate: First theoretical framework based on p-anisidine adduct [Mo6O18(p-MeOC6H4N)]2-

(2020) Muhammad Haroon et al.   Materials Today Communications

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

Investigation of Regulating Third-Order Nonlinear Optical Property by Coordination Interaction

(2019) Yujie Zhao et al.   INORGANIC CHEMISTRY

Synthesis, Optical, Electrochemical, DFT Studies, NLO Properties, and Ultrafast Excited State Dynamics of Carbazole-Induced Phthalocyanine Derivatives

(2019) Somdatta Bhattacharya et al.   Journal of Physical Chemistry C

Effect of Core Size on Performance of Fused-Ring Electron Acceptors

(2018) Shuixing Dai et al.   CHEMISTRY OF MATERIALS

Third-order nonlinear optical properties of cyanine dyes with click chemistry modification

(2018) Pengbo Han et al.   DYES AND PIGMENTS

Intramolecular charge transfer tuning of azo dyes: Spectroscopic characteristic and third-order nonlinear optical properties

(2018) Baili Chen et al.   DYES AND PIGMENTS

A combined experimental and computational study of 3-bromo-5-(2,5-difluorophenyl) pyridine and 3,5-bis(naphthalen-1-yl)pyridine: Insight into the synthesis, spectroscopic, single crystal XRD, electronic, nonlinear optical and biological properties

(2018) Ghiasuddin 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

Study on the synthesis and third-order nonlinear optical properties of D-A poly-quinacridone optical materials

(2018) Jianhong Jia et al.   DYES AND PIGMENTS

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

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

Synthesis, X-ray crystallographic, spectroscopic and computational studies of aminothiazole derivatives

(2017) Muhammad Adeel et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, structural, DFT studies, docking and antibacterial activity of a xanthene based hydrazone ligand

(2017) Saira Naseem 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

Synthesis, characterization, antimicrobial activity and theoretical studies of new thiophene-based tripodal ligands

(2017) Tarik Harit et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, crystal structures, and optical properties of the π-π interacting pyrrolo[2,3- b ]quinoxaline derivatives containing 2-thienyl substituent

(2017) Piotr Goszczycki et al.   JOURNAL OF MOLECULAR STRUCTURE

Bulk Crystal Growth, Optical, Electrical, Thermal, and Third Order NLO Properties of 2-[4-(Diethylamino)benzylidene]malononitrile (DEBM) Single Crystal

(2017) Priyadharshini Asokan et al.   Journal of Physical Chemistry C

Frontier Molecular Orbital Contributions to Chlorination versus Hydroxylation Selectivity in the Non-Heme Iron Halogenase SyrB2

(2017) Martin Srnec et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The role of π-linkers in tuning the optoelectronic properties of triphenylamine derivatives for solar cell applications – A DFT/TDDFT study

(2017) Murugesan Panneerselvam et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular engineering of organic chromophores and polymers for enhanced bulk second-order optical nonlinearity

(2017) Ming Li et al.   Journal of Materials Chemistry C

Computational Study on Non-linear Optical and Absorption Properties of Benzothiazole based Dyes: Tunable Electron-Withdrawing Strength and Reverse Polarity

(2017) Muhammad Ramzan Saeed Ashraf Janjua   Open Chemistry

First Principle Study of Electronic and Non-Linear Optical (NLO) Properties of Triphenylamine Dyes: Interactive Design Computation of New NLO Compounds

(2016) Muhammad Ramzan Saeed Ashraf Janjua et al.   AUSTRALIAN JOURNAL OF CHEMISTRY

Theoretical studies and spectroscopic characterization of novel 4-methyl-5-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)benzene-1,2-diol

(2016) Somayeh Soleimani Amiri et al.   JOURNAL OF MOLECULAR STRUCTURE

Study of Structure–Third-Order Susceptibility Relation of Indandione Derivatives

(2016) Arturs Bundulis et al.   Journal of Physical Chemistry C

Introduction of an organic acid phase changing material into metal–organic frameworks and the study of its thermal properties

(2016) Yi Luan et al.   Journal of Materials Chemistry A

A photo-controllable third-order nonlinear optical (NLO) switch based on a rhodamine B salicylaldehyde hydrazone metal complex

(2016) Qi Feng et al.   Journal of Materials Chemistry C

Third-order nonlinear optical response and ultrafast dynamics of tetraoxa[22]porphyrin(2.1.2.1)s

(2016) Krishnandu Makhal et al.   Journal of Materials Chemistry C

Effect of thiophene rings on UV/visible spectra and non-linear optical (NLO) properties of triphenylamine based dyes: a quantum chemical perspective

(2015) Asif Mahmood et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Quantum chemical investigation of spectroscopic studies and hydrogen bonding interactions between water and methoxybenzeylidene-based humidity sensor

(2015) Shabbir Muhammad et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

New advances in non-fullerene acceptor based organic solar cells

(2015) Chuanlang Zhan et al.   RSC Advances

Effect of Extended π-Conjugation of the Donor Structure of Organic D–A−π–A Dyes on the Photovoltaic Performance of Dye-Sensitized Solar Cells

(2014) Masataka Katono et al.   Journal of Physical Chemistry C

Aprotic solvents effect on the UV–visible absorption spectra of bixin

(2014) Winda Rahmalia et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Magneto-electronic studies of anti-perovskites NiNMn3 and ZnNMn3

(2013) Zahid Ali et al.   COMPUTATIONAL MATERIALS SCIENCE

Synthesis, spectral and redox switchable cubic NLO properties of chiral dinuclear iron cyanide/isocyanide-bridged complexes

(2013) Xiao Ma et al.   DALTON TRANSACTIONS

Position-Dependent Extension of π-Conjugation in D-π-A Dye Sensitizers and the Impact on the Charge-Transfer Properties

(2013) Mateusz Wielopolski et al.   Journal of Physical Chemistry C

Simultaneous two and three photon resonant enhancement of third-order NLO susceptibility in an azo-dye functionalized polymer film

(2013) Florica Adriana Jerca et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Quantum Mechanical Design of Efficient Second-Order Nonlinear Optical Materials Based on Heteroaromatic Imido-Substituted Hexamolybdates: First Theoretical Framework of POM-Based Heterocyclic Aromatic Rings

(2012) Muhammad Ramzan Saeed Ashraf Janjua   INORGANIC CHEMISTRY

D–D−π–A-Type Organic Dyes for Dye-Sensitized Solar Cells with a Potential for Direct Electron Injection and a High Extinction Coefficient: Synthesis, Characterization, and Theoretical Investigation

(2012) Supawadee Namuangruk et al.   Journal of Physical Chemistry C

Hybrid materials with an increased resistance to hard X-rays using fullerenes as radical sponges

(2012) Alessandra Pinna et al.   JOURNAL OF SYNCHROTRON RADIATION

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

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

Synthesis and third-order optical nonlinearities of ferrocenyl Schiff base

(2011) Jian-Hong Jia et al.   CHEMICAL PHYSICS LETTERS

Redox and Photoisomerization Switching the Second-Order Nonlinear Optical Properties of a Tetrathiafulvalene Derivative Across Six States: A DFT Study

(2011) Chun-Guang Liu et al.   Journal of Physical Chemistry C

Excitons in organic semiconductors

(2011) Ahmed Dkhissi   SYNTHETIC METALS

Non-planar push–pull chromophores

(2010) Shin-ichiro Kato et al.   CHEMICAL COMMUNICATIONS

Graphene oxide as a chemically tunable platform for optical applications

(2010) Kian Ping Loh et al.   Nature Chemistry

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

Fullerene for organic electronics

(2009) Dirk M. Guldi et al.   CHEMICAL SOCIETY REVIEWS

Prediction of Remarkably Large Second-Order Nonlinear Optical Properties of Organoimido-Substituted Hexamolybdates

(2009) Muhammad Ramzan Saeed Ashraf Janjua et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Investigation of Dibenzoboroles Having π-Electrons: Toward a New Type of Two-Dimensional NLO Molecular Switch?

(2009) Shabbir Muhammad et al.   Journal of Physical Chemistry C

Design Rules for Donors in Bulk-Heterojunction Tandem Solar Cells?Towards 15 % Energy-Conversion Efficiency

(2008) G. Dennler et al.   ADVANCED MATERIALS

Single Crystal Field Effect Transistor of a Y-Shaped Ladder-Type Oligomer

(2008) Phuong-T. T. Pham et al.   Journal of Physical Chemistry C

A theoretical investigation of intermolecular interaction of a phthalimide based “on–off” sensor with different halide ions: tuning its efficiency and electro-optical properties

(2008) Shabbir Muhammad et al.   THEORETICAL CHEMISTRY ACCOUNTS