Papers citing First Theoretical Framework of Triphenylamine–Dicyanovinylene-Based Nonlinear Optical Dyes: Structural Modification of π-Linkers
In-silico analysis of substituent effect on the static first order hyperpolarizability of electron donating mono substituted Chalcone derivatives
Journal of Molecular Modeling · 2018
Lakshmi C. S. Nair, Sreedharan Balachandran, D. Arul Dhas, Isaac Hubert Joe
Read original paper ↗ ·Extended First Hyperpolarizability of Quasi-Octupolar Molecules by Halogenated Methylation: Whether the Iodine Atom is the Best Choice
The Journal of Physical Chemistry C · 2018
Zeyu Liu, Shugui Hua, Guohua Wu
Read original paper ↗ ·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
Journal of Saudi Chemical Society · 2018
Muhammad Khalid, Malik Aman Ullah, Muhammad Adeel, Muhammad Usman Khan, Muhammad Nawaz Tahir, Ataualpa Albert Carmo Braga
Read original paper ↗ ·Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: A DFT refine experimental study
Inorganica Chimica Acta · 2018
Rifat Jawaria, Mazhar Hussain, Muhammad Khalid, Muhammad Usman Khan, Muhammad Nawaz Tahir, Muhammad Moazzam Naseer, Ataualpa Albert Carmo Braga, Zahid Shafiq
Read original paper ↗ ·First theoretical probe for efficient enhancement of nonlinear optical properties of quinacridone based compounds through various modifications
Chemical Physics Letters · 2018
Muhammad Usman Khan, Muhammad Ibrahim, Muhammad Khalid, Munawar Saeed Qureshi, Tahsin Gulzar, Khalid Mahmood Zia, Abdulaziz A. Al‐Saadi, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·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)
Journal of Molecular Structure · 2018
Muhammad Nawaz Tahir, Shafaat Hussain Mirza, Muhammad Khalid, Akbar Ali, Muhammad Usman Khan, Ataualpa Albert Carmo Braga
Read original paper ↗ ·Effect of fluorination on bandgap, first and second order hyperpolarizabilities in lithium substituted adamantane: A time dependent density functional theory
Chemical Physics Letters · 2018
S. Begam Elavarasi, Deepa Mariam, M. Ummal Momeen, Jianping Hu, Mridula Guin
Read original paper ↗ ·A facile and concise route to (hydroxybenzoyl)pyrido[2,3- d ]pyrimidine heterocycle derivatives: synthesis, and structural, spectral and computational exploration
RSC Advances · 2019
Abida Ashraf, Muhammad Khalid, Muhammad Nawaz Tahir, Muhammad Yaqub, Muhammad Moazzam Naseer, Ghulam Mustafa Kamal, Saifullah Bullo, Ataualpa Albert Carmo Braga, Zahid Shafiq, Waqar Rauf
Read original paper ↗ ·Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells
RSC Advances · 2019
Muhammad Usman Khan, Javed Iqbal M, Muhammad Khalid, Riaz Hussain, Ataualpa Albert Carmo Braga, Munawar Hussain, Shabbir Muhammad
Read original paper ↗ ·Enhanced nonlinear optical properties of porphyrin with an extended π-conjugated bridge
Structural Chemistry · 2019
Yao‐Dong Song, Qianting Wang
Read original paper ↗ ·Prediction of Second-Order Nonlinear Optical Properties of D–π–A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities
Journal of Cluster Science · 2019
Muhammad Usman Khan, Muhammad Ibrahim, Muhammad Khalid, Ataualpa Albert Carmo Braga, Sarfraz Ahmed, Ayesha Sultan
Read original paper ↗ ·Quantum chemical designing of indolo[3,2,1-jk]carbazole-based dyes for highly efficient nonlinear optical properties
Chemical Physics Letters · 2019
Muhammad Usman Khan, Muhammad Ibrahim, Muhammad Khalid, Saba Jamil, Abdulaziz A. Al‐Saadi, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Computational studies of 2-(4-oxo-3-phenylthiazolidin-2-ylidene)malononitrile
BMC Chemistry · 2019
Yahia N. Mabkhot, Salim S. Al–Showiman, Assem Barakat, Saied M. Soliman, Nabila A. Kheder, Mohammed M. Al‐Harbi, Abdulrahman Asayari, Abdullatif Bin Muhsinah, Asad Ullah, Syed Lal Badshah
Read original paper ↗ ·Synthesis, spectroscopic, SC-XRD characterizations and DFT based studies of ethyl2-(substituted-(2-benzylidenehydrazinyl))thiazole-4-carboxylate derivatives
Journal of Molecular Structure · 2019
Muhammad Haroon, Muhammad Khalid, Tashfeen Akhtar, Muhammad Nawaz Tahir, Muhammad Usman Khan, Muhammad Hamzah Saleem, Rifat Jawaria
Read original paper ↗ ·Structural and photophysical studies of triphenylamine-based nonlinear optical dyes: effects of π-linker moieties on the D-π-A structure
Comptes Rendus Chimie · 2019
Mohamed Bourass, Aziz El Alamy, Mohammed Bouachrıne
Read original paper ↗ ·Electron Donor and Acceptor Influence on the Nonlinear Optical Response of Diacetylene-Functionalized Organic Materials (DFOMs): Density Functional Theory Calculations
Molecules · 2019
Muhammad Khalid, Riaz Hussain, Ajaz Hussain, Bakhat Ali, Farrukh Jaleel, Muhammad Imran, Mohammed Ali Assiri, Muhammad Usman Khan, Saeed Ahmed, Saba Abid, Sadia Haq, Kaynat Saleem, Shumaila Majeed, Chaudhary Jahrukh Tariq
Read original paper ↗ ·Étude structurale des systèmes dissymétriques de structure D-π-A à base de thiénopyrazine destinés aux cellules solaires organiques de type « bulk heterojunction » (BHJ)
Canadian Journal of Chemistry · 2019
Mohamed Bourass, Mohammed Bouachrıne
Read original paper ↗ ·Synthesis, XRD, spectral (IR, UV–Vis, NMR) characterization and quantum chemical exploration of benzoimidazole‐based hydrazones: A synergistic experimental‐computational analysis
Applied Organometallic Chemistry · 2019
Muhammad Rafiq, Muhammad Khalid, Muhammad Nawaz Tahir, Muhammad Umair Ahmad, Muhammad Usman Khan, Muhammad Moazzam Naseer, Ataualpa Albert Carmo Braga, Shabbir Muhammad, Zahid Shafiq
Read original paper ↗ ·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
ChemistrySelect · 2019
Burhan Khan, Muhammad Khalid, Muhammad Raza Shah, Muhammad Nawaz Tahir, Muhammad Usman Khan, Akbar Ali, Shabbir Muhammad
Read original paper ↗ ·Synthetic, spectroscopic, SC-XRD and nonlinear optical analysis of potent hydrazide derivatives: A comparative experimental and DFT/TD-DFT exploration
Journal of Molecular Structure · 2019
Burhan Khan, Muhammad Khalid, Muhammad Raza Shah, Muhammad Nawaz Tahir, Hafiz Muhammad Asif, H. A. Rahnamaye Aliabad, Ajaz Hussain
Read original paper ↗ ·Molecular salts of terephthalic acids with 2-aminopyridine and 2-aminothiazole derivatives as potential antioxidant agents; Base-Acid-Base type architectures
Journal of Molecular Structure · 2019
Ezzat Khan, Abdullah Khan, Zarif Gul, Farhat Ullah, Muhammad Nawaz Tahir, Muhammad Khalid, Hafiz Muhammad Asif, Sumreen Asim, Ataualpa Albert Carmo Braga
Read original paper ↗ ·Cyclization of chalcones into N-propionyl pyrazolines for their single crystal X-ray, computational and antibacterial studies
Journal of Molecular Structure · 2019
Mohammad Asad, Muhammad Nadeem Arshad, Salman A. Khan, Mohammad Oves, Muhammad Khalid, Abdullah Mohamed Asiri, Ataualpa Albert Carmo Braga
Read original paper ↗ ·Structural parameters, electronic, linear and nonlinear optical exploration of thiopyrimidine derivatives: A comparison between DFT/TDDFT and experimental study
Journal of Molecular Structure · 2019
Ajaz Hussain, Muhammad Usman Khan, Muhammad Ibrahim, Muhammad Khalid, Akbar Ali, Shafqat Hussain, Muhammad Hamzah Saleem, Naseeb Ahmad, Shabbir Muhammad, Abdullah Godran Al-Sehemi, Ayesha Sultan
Read original paper ↗ ·Synthesis, crystal structure, spectroscopic, electronic and nonlinear optical properties of potent thiazole based derivatives: Joint experimental and computational insight
Journal of Molecular Structure · 2019
Muhammad Haroon, Muhammad Khalid, Tashfeen Akhtar, Muhammad Nawaz Tahir, Muhammad Usman Khan, Shabbir Muhammad, Abdullah Godran Al-Sehemi, Shahid Hameed
Read original paper ↗ ·Synthesis and structural analysis of novel indole derivatives by XRD, spectroscopic and DFT studies
Journal of Molecular Structure · 2019
Sobia Tariq, Abdul Rauf Raza, Muhammad Khalid, Syeda Laila Rubab, Muhammad Usman Khan, Akbar Ali, Muhammad Nawaz Tahir, Ataualpa Albert Carmo Braga
Read original paper ↗ ·Theoretical study of electronic and nonlinear optical properties of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane derivative with an extended π conjugation
Theoretical Chemistry Accounts · 2019
Jianjie Wang, Yao‐Dong Song, Qianting Wang
Read original paper ↗ ·Facile synthesis, crystal growth, characterization and computational study of new pyridine‐based halogenated hydrazones: Unveiling the stabilization behavior in terms of noncovalent interactions
Applied Organometallic Chemistry · 2019
Akbar Ali, Muhammad Khalid, Saba Abid, Javed Iqbal M, Muhammad Nawaz Tahir, Abdul Rauf Raza, Julio Zukerman-Schpector, Márcio W. Paixão
Read original paper ↗ ·First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives
RSC Advances · 2020
Muhammad Khalid, Akbar Ali, Rifat Jawaria, Muhammad Adnan Asghar, Sumreen Asim, Muhammad Usman Khan, Riaz Hussain, Muhammad Fayyaz ur Rehman, Christopher J. Ennis, Muhammad Safwan Akram
Read original paper ↗ ·The role of π-linkers and electron acceptors in tuning the nonlinear optical properties of BODIPY-based zwitterionic molecules
RSC Advances · 2020
Tanushree Sutradhar, Anirban Misra
Read original paper ↗ ·Theoretical study of new conjugated compounds with a low bandgap for bulk heterojunction solar cells: DFT and TD-DFT study
Results in Chemistry · 2020
Marzouk Raftani, Tayeb Abram, Mohammed Naciri Bennani, Mohammed Bouachrıne
Read original paper ↗ ·A facile microwave assisted synthesis and structure elucidation of (3R)-3-alkyl-4,1-benzoxazepine-2,5-diones by crystallographic, spectroscopic and DFT studies
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2020
Abdul Rauf Raza, Bushra Nisar, Muhammad Khalid, Humaira Yasmeen Gondal, Muhammad Usman Khan, Sara Figueirêdo de Alcântara Morais, Muhammad Nawaz Tahir, Ataualpa Albert Carmo Braga
Read original paper ↗ ·Deep Red emitting dicyanovinylene isophorone based chromophores: Combined synthesis, optical properties, viscosity sensitivity, and DFT studies
Journal of Photochemistry and Photobiology A Chemistry · 2020
Sulochana B. Bhalekar, Kiran C. Avhad, Nagaiyan Sekar
Read original paper ↗ ·Facile preparation, characterization, SC-XRD and DFT/DTDFT study of diversely functionalized unsymmetrical bis-aryl-α, β-unsaturated ketone derivatives
Journal of Molecular Structure · 2020
Muhammad Khalid, Akbar Ali, Muhammad Adeel, Zia Ud Din, Muhammad Nawaz Tahir, Edson Rodrigues Filho, Javed Iqbal M, Muhammad Usman Khan
Read original paper ↗ ·Density Functional Theory Investigation of Nonlinear Optical Properties of T-Graphene Quantum Dots
The Journal of Physical Chemistry A · 2020
Jyotirmoy Deb, Debolina Paul, Utpal Sarkar
Read original paper ↗ ·Spectroscopic and DFT/TDDFT insights of the novel phosphonate imine compounds
Journal of Molecular Structure · 2020
Akbar Ali, Muhammad Khalid, Kelly P. Marrugo, Ghulam Mustafa Kamal, Muhammad Hamzah Saleem, Muhammad Usman Khan, Odette Concepción, Alexander F. de la Torre
Read original paper ↗ ·Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response
Journal of Molecular Graphics and Modelling · 2020
Naveen Kosar, Kiran Shehzadi, Khurshid Ayub, Tariq Mahmood
Read original paper ↗ ·Crystal and Quantum Chemical Exploration of the Potent Monocarbonyl Curcuminoids to Unveil Their Structural and Intriguing Electronic Properties
ChemistrySelect · 2020
Akbar Ali, Zia Ud Din, Muhammad Khalid, Muhammad Nawaz Tahir, Edson Rodrigues Filho, Bakhat Ali, Sumreen Asim, Shabbir Muhammad
Read original paper ↗ ·Theoretical and Conceptual Framework to Design Efficient Dye-Sensitized Solar Cells (DSSCs): Molecular Engineering by DFT Method
Journal of Cluster Science · 2020
Muhammad Ramzan Saeed Ashraf Janjua, Muhammad Usman Khan, Muhammad Khalid, Nisar Ullah, Rajendra Kalgaonkar, Khalid R. Alnoaimi, Nour Baqader, Saba Jamil
Read original paper ↗ ·Enhancement in Photovoltaic Properties of N , N ‐diethylaniline based Donor Materials by Bridging Core Modifications for Efficient Solar Cells
ChemistrySelect · 2020
Riaz Hussain, Muhammad Usman Khan, Muhammad Yasir Mehboob, Muhammad Khalid, Javed Iqbal M, Khurshid Ayub, Muhammad Adnan, Mahmood Ahmed, Kainat Atiq, Khalid Mahmood
Read original paper ↗ ·Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells
Journal of Molecular Modeling · 2020
Zainab Afzal, Riaz Hussain, Muhammad Usman Khan, Muhammad Khalid, Javed Iqbal M, Muhammad Usman Alvi, Muhammad Adnan, Mahmood Ahmed, Muhammad Yasir Mehboob, Munawar Hussain, Chaudhary Jahrukh Tariq
Read original paper ↗ ·Exploration of Noncovalent Interactions, Chemical Reactivity, and Nonlinear Optical Properties of Piperidone Derivatives: A Concise Theoretical Approach
ACS Omega · 2020
Muhammad Khalid, Akbar Ali, Muhammad Fayyaz ur Rehman, Muhammad Mustaqeem, Shehbaz Ali, Muhammad Usman Khan, Sumreen Asim, Naseeb Ahmad, Muhammad Hamzah Saleem
Read original paper ↗ ·Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells
Computational and Theoretical Chemistry · 2020
Muhammad Yasir Mehboob, Riaz Hussain, Muhammad Usman Khan, Muhammad Adnan, Ali Umar, Muhammad Usman Alvi, Mahmood Ahmed, Muhammad Khalid, Javed Iqbal M, Muhammad Nadeem Akhtar, Fatiqa Zafar, Mahrzadi Noureen Shahi
Read original paper ↗ ·Synthesis, spectral properties, α-glucosidase inhibition, second-order and third-order NLO parameters and DFT calculations of Cr(III) and V(IV) complexes of 3-methylpicolinic acid
Journal of Molecular Structure · 2020
Davut Avcı, Sümeyye Altürk, Fatih Sönmez, Ömer Tamer, Adi̇l Başoğlu, Yusuf Atalay, Belma Zengin Kurt, Necmi Dege
Read original paper ↗ ·Twisted chromophore assist to tetrathiafulvalene-spiropyran hybrid driving four-state molecular switch
Computational and Theoretical Chemistry · 2020
Guochen Zhao, Chun‐Guang Liu
Read original paper ↗ ·Designing spirobifullerene core based three‐dimensional cross shape acceptor materials with promising photovoltaic properties for high‐efficiency organic solar cells
International Journal of Quantum Chemistry · 2020
Muhammad Usman Khan, Muhammad Yasir Mehboob, Riaz Hussain, Zainab Afzal, Muhammad Khalid, Muhammad Adnan
Read original paper ↗ ·Molecular engineering of A–D–C–D–A configured small molecular acceptors (SMAs) with promising photovoltaic properties for high-efficiency fullerene-free organic solar cells
Optical and Quantum Electronics · 2020
Riaz Hussain, Faiza Hassan, Muhammad Usman Khan, Muhammad Yasir Mehboob, Rafia Fatima, Muhammad Khalid, Khalid Mahmood, Chaudhary Jahrukh Tariq, Muhammad Nadeem Akhtar
Read original paper ↗ ·Palladium-catalyzed synthesis of pyrimidine substituted diaryl ethers through Suzuki Miyaura coupling reactions: Experimental and DFT studies
Optik · 2020
Ilham Khan, Muhammad Khalid, Muhammad Adeel, Muhammad Usman Khan, Muhammad Sohail Khan, Naseeb Ahmad, Akbar Ali, Muhammad Akram
Read original paper ↗ ·Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells
Journal of Physical Organic Chemistry · 2020
Muhammad Usman Khan, Muhammad Yasir Mehboob, Riaz Hussain, Rafia Fatima, Muhammad Suleman Tahir, Muhammad Khalid, Ataualpa Albert Carmo Braga
Read original paper ↗ ·Designing of benzodithiophene core-based small molecular acceptors for efficient non-fullerene organic solar cells
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2020
Muhammad Yasir Mehboob, Muhammad Usman Khan, Riaz Hussain, Riaz Hussain, Riaz Hussain, Riaz Hussain, Khurshid Ayub, Abdul Sattar, Muhammad Ahmad, Zobia Irshad, Saira, Muhammad Adnan
Read original paper ↗ ·Designing of near-infrared sensitive asymmetric small molecular donors for high-efficiency organic solar cells
Journal of Theoretical and Computational Chemistry · 2020
Muhammad Yasir Mehboob, Muhammad Usman Khan, Riaz Hussain, Rafia Fatima, Zobia Irshad, Muhammad Adnan
Read original paper ↗ ·