Papers citing First theoretical framework of di-substituted donor moieties of triphenylamine and carbazole for NLO properties: quantum paradigms of interactive molecular computation
Bonding the superalkali M3O (M = Li and K): An effective strategy to improve the electronic and nonlinear optical properties of the inorganic B40 nanocage
Physica E Low-dimensional Systems and Nanostructures · 2017
Zhipeng Li, Guangtao Yu, Xueying Zhang, Xuri Huang, Wei Chen
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 ↗ ·Non-linear optical properties of carbazole based dyes modified with diverse spacer units for dye-sensitized solar cells: A first principle study
AIP conference proceedings · 2019
K.M. Prabu, P. Agalya, K. Akila, Santhanakrishnan Suresh
Read original paper ↗ ·Triphenylamine Based Organic Dyes with Different Spacers for Dye-Sensitized Solar Cells: A First Principle Study
International Journal of Advanced Science and Engineering · 2019
M. Prakasam, R. Baskar, K. Gnanamoorthi, Annapoorani Ketharam
Read original paper ↗ ·Z-scan and DFT approach for investigating the NLO properties of imidazole fused anthraquinone dyes
Journal of Photochemistry and Photobiology A Chemistry · 2019
Nitesh N. Ayare, Chaitannya W. Ghanavatkar, Mavila C. Sreenath, Subramaniyan Chitrambalam, Isaac Hubert Joe, Nagaiyan Sekar
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 ↗ ·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 ↗ ·Design of new pincer fullerene ligands thorough [2+3] cycloaddition of the azomethine ylides to fullerene cage: a DFT study
Molecular Simulation · 2020
Maryam Anafcheh, Sara Hossein Ghanemi, Mansour Zahedi
Read original paper ↗ ·How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction
Chemistry - A European Journal · 2020
Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Effect of Polymerization on the Charge-Transfer Mechanism in the One (Two)-Photon Absorption Process of D–A-Type Triphenylamine Derivatives
The Journal of Physical Chemistry A · 2021
Jia Wei, Yuanzuo Li, Peng Song, Yanhui Yang, Fengcai Ma
Read original paper ↗ ·In Silico Modelling of Viscoelastic Surfactants: Towards NLO Response and Novel Physical Insights through Bridging Acceptor
Journal of Cluster Science · 2021
Muhammad Ramzan Saeed Ashraf Janjua, Rashid Mahmood, Muhammad Hamza Haroon, Farooq Anwar, Muhammad Usman Khan, Nisar Ullah
Read original paper ↗ ·Palladium-catalyzed synthesis of 5-(arylated) pyrimidines, their characterization, electronic communication, and non-linear optical evaluations
Journal of Molecular Structure · 2021
Ilham Khan, Muhammad Khalid, Muhammad Adeel, Shah Irum Niaz, Iqra Shafiq, Shabbir Muhammad, Ataualpa Albert Carmo Braga
Read original paper ↗ ·Effect of tunable π bridge on two-photon absorption property and intramolecular charge transfer process of polycyclic aromatic hydrocarbons
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2021
Linpo Yang, Yinglin Song, Guanghua Fan, Xueru Zhang, Yuxiao Wang
Read original paper ↗ ·Quantum Chemical Design of D–π–A‐Type Donor Materials for Highly Efficient, Photostable, and Vacuum‐Processed Organic Solar Cells
Energy Technology · 2021
Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·First theoretical probe for efficient enhancement of optical nonlinearity via structural modifications into phenylene based D–π–A configured molecules
RSC Advances · 2022
Muhammad Khalid, Salma Naz, Khalid Mahmood, Shabbir Hussain, Ataualpa Albert Carmo Braga, Riaz Hussain, Ahmed H. Ragab, Saedah Rwede AL-Mhyawi
Read original paper ↗ ·Electrochemical Synthesis of Donor-Acceptor Triazine Based Polymers with Halochromic and Electrochromic Properties
SSRN Electronic Journal · 2023
Melisa Renfige, Lorena Macor, Claudia A. Solis, Javier E. Durantini, Gustavo Marcelo Morales, Luís Otero, Edwin J. González López, Edgardo N. Durantini, Daniel A. Heredia, Miguel Gervaldo
Read original paper ↗ ·Electrochemical Synthesis of Donor-Acceptor Triazine Based Polymers with Halochromic and Electrochromic Properties
SSRN Electronic Journal · 2023
Melisa Renfige, Edwin J. González López, Lorena Macor, Claudia A. Solis, Javier E. Durantini, Gustavo Marcelo Morales, Luís Otero, Edgardo N. Durantini, Daniel A. Heredia, Miguel Gervaldo
Read original paper ↗ ·Reactivity of 2,2‐disubstituted quinazolinone towards electrophilic substitution: First in silico design to verify experimental evidence of quinazolinone‐based new organic compounds
Journal of Physical Organic Chemistry · 2023
Nargis Sultana, Muhammad Sarfraz, Sidra Akram, Umer Rashid, Syed Ali Raza Naqvi, Muhammad Ilyas Tariq, Khalid Mahmood Zia, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Doping superalkalis on chlorine substituted coronene: Interactive design computation of new NLO materials for optoelectronics
Journal of Photochemistry and Photobiology A Chemistry · 2023
Fazilat Bano, Junaid Yaqoob, Riaz Hussain, Mohamed Bourass, Norah Saad Alhokbany, Zunaira Shafiq, Muhammad Ramzan Saeed Ashraf Janjua, Muhammad Usman Khan
Read original paper ↗ ·Hopping transport in triphenylamine and indoline based semiconductors in the context of dye sensitized solar cells: A DFT Study
Journal of Molecular Graphics and Modelling · 2023
Rinki Deka, Smiti Rani Bora, Dhruba Jyoti Kalita
Read original paper ↗ ·Influence of azo-based donor modifications on nonlinear optical amplitude of D-π-A based organic chromophores: A DFT/TD-DFT exploration
Synthetic Metals · 2023
Iqra Shafiq, Izza Amanat, Muhammad Khalid, Muhammad Adnan Asghar, Rabia Baby, Sarfraz Ahmed, Saad M. Alshehri
Read original paper ↗ ·Experimental and Quantum Chemical Studies of Hydrazone‐based Organic Chromophores: Synthesis, Spectroscopic and Nonlinear Optical Properties
ChemistrySelect · 2023
Muhammad Haroon, Tashfeen Akhtar, Muhammad Khalid, Hasnain Mehmood, Ataualpa Albert Carmo Braga, Norah Saad Alhokbany, Sarfraz Ahmed
Read original paper ↗ ·Predicting benzodithiophene based donor materials with enhanced 19.09% PCE, open-circuit voltage and optoelectronic attributes for solar cell applications: Photochemical insights from DFT
Journal of Photochemistry and Photobiology A Chemistry · 2023
Muhammad Usman Khan, Faiza Shafiq, Muhammad Ramzan Saeed Ashraf Janjua, Muhammad Khalid, Junaid Yaqoob, Muhammad Arshad, Saad M. Alshehri, Rais Ahmad Khan
Read original paper ↗ ·Synthesis, Characterization, and DFT Study of Mono- and Di-Arylated Pyridine Derivatives
Polycyclic aromatic compounds · 2023
Ilham Khan, Muhammad Adeel, Tansir Ahamad, Muhammad Sohail Khan, Gregor Schnakenburg, Sarfraz Ahmed, Suvash Chandra Ojha, Muhammad Adnan Asghar
Read original paper ↗ ·Theoretical study of static and frequency-dependent nonlinear optical properties of 1-phenyl-2,5-di(thiophen-2-yl)-1H-pyrrole based D-π-A chromophores through π-linkers modifications: A gateway towards giant nonlinear optical compounds
Materials Science and Engineering B · 2023
Muhammad Usman Khan, Sehar Nadeem, Aliha Fatima, Junaid Yaqoob, Faheem Abbas, Hany W. Darwish, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Effect of the phenyl group on the non-linear optical (NLO) and aggregation induced emission (AIE) properties of ferrocene conjugated linear D–π–A/D–π–A–π–A chromophores
New Journal of Chemistry · 2024
Thamodharan Viswanathan, Ezhumalai David, Selvam Prabu, Kamini Mishra, Muthuramalingam Prakash, Swaminathan Shanmugan, Nallasamy Palanisami
Read original paper ↗ ·Optimizing 2-furylated imidazole π-bridges for NIR lipid droplet imaging
Physical Chemistry Chemical Physics · 2024
Anamika Suresh, Rohith Ramasamy, Deepa kallumpurath, Rajadurai Vijay Solomon
Read original paper ↗ ·Retention of lithium atoms by A@C 20 (A = Li, Na and K) metallofullerenes: possible anodes for batteries?
New Journal of Chemistry · 2024
Fernando Arcenio Zubieta López, Ernesto Chigo Anota
Read original paper ↗ ·Structure and property study for heterobimetallic Au⋯Ag and Au⋯Cu thiolate interlocked [2]catenane and comparison with homometallic Au⋯Au gold( i ) thiolate interlocked [2]catenanes – a theoretical study
New Journal of Chemistry · 2024
Yang Liu, Shui‐Xing Wu, Qing-qing Pan, Fengwei Gao, Ying‐Chen Duan, Yu-he Kan, Zhongmin Su
Read original paper ↗ ·Theoretical study on photophysical properties of double helicenes entwined with two perylene diimides
New Journal of Chemistry · 2024
Yanling Si, Guochun Yang
Read original paper ↗ ·Heterocyclic Donor Moiety Effect on Optical Nonlinearity Behavior of Chrysene-Based Chromophores with Push–Pull Configuration via the Quantum Chemical Approach
ACS Omega · 2024
Faiz Rasool, Gang Wu, Iqra Shafiq, Shehla Kousar, Saba Abid, Norah Saad Alhokbany, Ke Chen
Read original paper ↗ ·Electrochemical synthesis of donor-acceptor triazine based polymers with halochromic and electrochromic properties
Electrochimica Acta · 2024
Melisa Renfige, Edwin J. González López, Lorena Macor, Claudia A. Solis, Javier E. Durantini, Gustavo Marcelo Morales, Luís Otero, Edgardo N. Durantini, Daniel A. Heredia, Miguel Gervaldo
Read original paper ↗ ·Tailoring the donor moieties in TPA ‐based organic dyes for efficient photovoltaic, optical and nonlinear optical response properties
International Journal of Quantum Chemistry · 2024
Shamsa Bibi, Aamna Imtiaz, Shabbir Muhammad, Shafiq urRehman, Aijaz Rasool Chaudhry, Abdullah Godran Al-Sehemi, Bakhet A. Alqurashy, Mazhar Amjad Gilani
Read original paper ↗ ·Improved the optical nonlinearity of carbazole based chromophores via molecular engineering: A DFT approach
Arabian Journal of Chemistry · 2024
Muhammad Khalid, Sidra Yasmeen, Sarfraz Ahmed, Muhammad Adnan Asghar, Muhammad Imran, Ataualpa Albert Carmo Braga, Suvash Chandra Ojha
Read original paper ↗ ·Nonlinear optical properties of azo sulfonamide derivatives
Journal of Molecular Modeling · 2024
Djebar Hadji, Benamar Baroudi, Toufik Bensafi
Read original paper ↗ ·Decoding the commutable first hyperpolarisability of keto–enol tautomer using DFT and AI-based soft computing method
Molecular Simulation · 2024
Usha Mandal, Shashanka Shekhar Samanta, Sourav Mandal, Suraj Barman, Hasibul Beg, Ajay Misra
Read original paper ↗ ·Chalcone derivatives with strong nonlinear optical activity
Journal of Optics · 2024
Djebar Hadji, Toufik Bensafi, Benamar Baroudi
Read original paper ↗ ·Styrene monomer as potential material for design of new optoelectronic and nonlinear optical polymers: density functional theory study
Royal Society Open Science · 2024
Patrick Noudem, David Fouejio, C. D. D. Mveme, Serge Sylvain Zekeng
Read original paper ↗ ·Quantum Computational and Spectroscopic Investigation of 3-aminosalicylic Acid
Journal of Fluorescence · 2024
Shahid Husain, Nupur Pandey, Nisha Fatma, Sanjay Pant, Mohan Singh Mehata
Read original paper ↗ ·Complexation between inorganic-fullerene B 12 N 12 nanocage cluster and Schiff’s bases of trans -2-hexenal with cytosine and L-leucine
Molecular Physics · 2024
P. Surendar, Mohammad K. Al-Sadoon, S. K. Jesudoss, C. Raja, Renjith Thomas, Thangaiyan Pooventhiran
Read original paper ↗ ·Phenyl-urea chromophores: DFT insights into nonlinear optical enhancement
Materials Today Communications · 2024
G.S. Gopika Krishnan, Karuvanthodi Muraleedharan
Read original paper ↗ ·Photoinduced charge transfer in small-molecule organic solar cells dependent on external electric field
Chemical Physics Letters · 2024
Xiaowei Ding, Xinyue Wang, Huijie Guo, Peng Song
Read original paper ↗ ·Exploring the impact of heterocyclic bridges for tuning the amplitudes of Nonlinear optical properties under Gas, IEFPCM and COSMO solvent models
Journal of Molecular Liquids · 2024
Shabbir Muhammad, Adan Ahmad, Shamsa Bibi, Shafiq urRehman, Abdullah Godran Al-Sehemi, Saleh S. Alarfaji, Aijaz Rasool Chaudhry
Read original paper ↗ ·DFT insights into the nonlinear optical properties of azulene-stilbene dyads for photonics and optoelectronics
Journal of Molecular Liquids · 2024
P K Dhanya, Renjith Raveendran Pillai, Jamelah Saleh Al-Otaibi, Yohannan Sheena Mary
Read original paper ↗ ·Exploring the potential of quinacridone-porphyrin-based materials for nitrogen oxides sensing: quantum chemical design, mechanism and future prospects
Adsorption · 2024
Yaqoob Shah, Muhammad Tahir Hussain, Asim Mansha, Muhammad Ramzan Saeed Ashraf Janjua
Read original paper ↗ ·Machine learning approach for predicting high JSC donor molecules in fullerene-typed organic solar cells
Chemical Physics Letters · 2024
Yumi Morishita, Misato Yarimizu, Masanori Kaneko, Azusa Muraoka
Read original paper ↗ ·Solvation modeling and optical properties of CdSO4-Doped L-Valine crystals
Journal of the Indian Chemical Society · 2024
D. Vidhya, G. Susithra, S. Ramalingam, Niraj Kumar, Muthukkumaran Karthikeyan
Read original paper ↗ ·High-Order Harmonics and Photoluminescence in Azo-Phenylthiophene Derivatives
The Journal of Physical Chemistry C · 2024
S. Taboukhat, Aouatif Aamoum, Awatef Ayadi, Afef Shili, Anna M. Zawadzka, K. Waszkowska, Przemysław Płóciennik, Abdelkrim El‐Ghayoury, Nabil Zouari, R. Wielgosz, Anatoliy S. Andrushchak, D. Guichaoua, Anna Migalska-Zalas, B. Sahraoui
Read original paper ↗ ·Theoretical Study on Second-Order Nonlinear Optical Responses of Pyrazine-carbazole Derivatives in Gas, Solution, and Crystal States
The Journal of Physical Chemistry A · 2024
Jin-Ting Ye, Feng‐Yang Bai, Jiaqi Yu, Li-Hui Wang
Read original paper ↗ ·A comparative DFT evaluation of the photocatalytic activity and NLO properties of monolayer two-dimensional M 3 X 4 (M = C, Si, Ge; X = N, P, As) quantum dots
New Journal of Chemistry · 2025
Hossein Farrokhpour, Ashkan Riahi, Hamidreza Jouypazadeh
Read original paper ↗ ·