Nadia Arif, Zahid Shafiq, Sajida Noureen, Muhammad Khalid, Abida Ashraf, Muhammad Yaqub, Shabana Irshad, Muhammad Usman Khan, Muhammad Nadeem Arshad, Ataualpa Albert Carmo Braga, Ahmed H. Ragab and Saedah R. Al-Mhyawi

RSC Adv., 2023, 13, 464
DOI: 10.1039/D2RA07134G

Excited state dynamics and conjugation effects of the photoisomerization reactions of dihydroazulene

Andreas Erbs Hillers-Bendtsen, Frederik Ørsted Kjeldal, Nicolai Ree, Eduard Matito and Kurt V. Mikkelsen

Phys. Chem. Chem. Phys., 2022, 24, 28934
DOI: 10.1039/D2CP02706B

Unsymmetrical squaraine dyes with extended conjugation for second-order nonlinear optics and TiO2 sensitization to far-red light: a computational quantum chemical study

Eman Nabil and Mohamed Zakaria

Mol. Syst. Des. Eng., 2025, 10, 933
DOI: 10.1039/D5ME00071H

Electronic structure and second-order nonlinear optical properties of linear [3]spirobifluorenylene compounds

Li-jing Gong, Cheng Ma, Chun-ping Li, Jin-kai Lv and Xiang-yu Zhang

New J. Chem., 2020, 44, 10484
DOI: 10.1039/D0NJ02454F

An intramolecular-locked strategy for designing nonlinear optical materials with remarkable first hyperpolarizability

Bo Li, Tiejun Xiao, Hujun Shen, Mingsen Deng and Feng Long Gu

Phys. Chem. Chem. Phys., 2022, 24, 21800
DOI: 10.1039/D2CP02850F

Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters

Jonas Elm, Patrick Norman, Merete Bilde and Kurt V. Mikkelsen

Phys. Chem. Chem. Phys., 2014, 16, 10883
DOI: 10.1039/C4CP01206B

Tuning the first hyperpolarizability of hexaphyrins with different connections of mislinked pyrrole units: a theoretical study

Bo Li, Palanivel Sathishkumar and Feng Long Gu

Phys. Chem. Chem. Phys., 2021, 23, 8489
DOI: 10.1039/D1CP00170A

Quantum chemical design of nonlinear optical materials by sp2-hybridized carbon nanomaterials: issues and opportunities

Shabbir Muhammad, Hong-Liang Xu, Rong-Lin Zhong, Zhong-Min Su, Abdullah G. Al-Sehemi and Ahmad Irfan

J. Mater. Chem. C, 2013, 1, 5439
DOI: 10.1039/c3tc31183j

Exploring key electronic and non-linear optical amplitute with bilateral intramolecular charge transfer into thieno[3,2-b]thiophene-based compounds: a DFT approach

Muhammad Khalid, Memoona Arshad, Muhammad Haroon, Ataualpa Albert Carmo Braga and Norah Alhokbany

RSC Adv., 2025, 15, 6291
DOI: 10.1039/D4RA08662G

First hyperpolarizabilities of Pt(4-ethynylbenzo-15-crown-5)2(bpy) derivatives with the complexation of mono-cations (Li+, Na+, K+) and di-cations (Mg2+, Ca2+): development of a cation detector

Hai-Ling Yu, Wen-Yong Wang, Bo Hong, Yan-Ling Si, Tian-Liang Ma and Ran Zheng

RSC Adv., 2017, 7, 41830
DOI: 10.1039/C7RA04919F

The influence of nanoparticles on the polarizabilities and hyperpolarizabilities of photochromic molecules

Ida Marie Ingmer Boye, Mia Harring Hansen and Kurt V. Mikkelsen

Phys. Chem. Chem. Phys., 2018, 20, 23320
DOI: 10.1039/C8CP03645D

Promoting the thermal back reaction of vinylheptafulvene to dihydroazulene by physisorbtion on nanoparticles

Andreas Erbs Hillers-Bendtsen, Magnus Bukhave Johansen and Kurt V. Mikkelsen

Phys. Chem. Chem. Phys., 2021, 23, 12889
DOI: 10.1039/D0CP02893B

Influence of acceptors on the optical nonlinearity of 5H-4-oxa-1,6,9-trithia-cyclopenta[b]-as-indacene-based chromophores with a push–pull assembly: a DFT approach

Muhammad Khalid, Shahzad Murtaza, Khansa Gull, Saba Abid, Muhammad Imran and Ataualpa A. C. Braga

RSC Adv., 2024, 14, 1169
DOI: 10.1039/D3RA06673H

Dye chemistry with time-dependent density functional theory

Adèle D. Laurent, Carlo Adamo and Denis Jacquemin

Phys. Chem. Chem. Phys., 2014, 16, 14334
DOI: 10.1039/C3CP55336A

Designing hexaphyrins for high-potential NLO switches: the synergy of core-modifications and meso-substitutions

Eline Desmedt, David Smets, Tatiana Woller, Mercedes Alonso and Freija De Vleeschouwer

Phys. Chem. Chem. Phys., 2023, 25, 17128
DOI: 10.1039/D3CP01240A

Spirooxazine-based multifunctional molecular switches with tunable photochromism and nonlinear optical response

Haitao Sun, Xiaohui Tian, Jochen Autschbach, Yizhong Yuan, Jinyu Sun, Xin Liu, Chuan Chen and Huijun Cao

J. Mater. Chem. C, 2013, 1, 5779
DOI: 10.1039/c3tc31131g

Superhalogen doping: a new and effective approach to design materials with excellent static and dynamic NLO responses

Hasnain Sajid, Faizan Ullah, Muhammad Yar, Khurshid Ayub and Tariq Mahmood

New J. Chem., 2020, 44, 16358
DOI: 10.1039/D0NJ02291H

Theoretical designing of non-fullerene derived organic heterocyclic compounds with enhanced nonlinear optical amplitude: a DFT based prediction

Muhammad Khalid, Mashal Khan, Khalid Mahmood, Muhammad Arshad, Muhammad Imran, Ataualpa Albert Carmo Braga and Riaz Hussain

Sci Rep, 2022, 12
DOI: 10.1038/s41598-022-21894-x

Exploring Second-Order Nonlinear Optical Properties and Switching Ability of a Series of Dithienylethene-Containing, Cyclometalated Platinum Complexes: A Theoretical Investigation

Jian Lin, Rongjian Sa, Mingxing Zhang and Kechen Wu

J. Phys. Chem. A, 2015, 119, 8174
DOI: 10.1021/acs.jpca.5b03456

Nonlinear Optical Responses of Thin Nanowire Assemblies of Drum-Shaped Boron Clusters

Afshan Mohajeri and Maryam Sotudeh

J. Phys. Chem. C, 2024, 128, 9629
DOI: 10.1021/acs.jpcc.4c01367

Exploring electronic and dynamic hyperpolarizability tensors for methylimidazole-based compounds as promising NLO chromophores: Experimental and DFT approach

Syeda Maria Hashmi, Muhammaad Adeel, Mashal Khan, Iqra Shafiq, Ume Aiman, Muhammad Imran and Nida Rehman

Journal of Molecular Structure, 2026, 1357, 145187
DOI: 10.1016/j.molstruc.2025.145187

Photophysical properties of chiral covalent organic cages

Qi Shi, Meng Sun, Jinmei Tian, Wenjie Zhang and Guochun Yang

Computational and Theoretical Chemistry, 2017, 1120, 1
DOI: 10.1016/j.comptc.2017.09.016

Theoretical Perspective toward Designing of 5-Methylbenzo [1,2-b:3,4-b′:6,5-b″] trithiophene-Based Nonlinear Optical Compounds with Extended Acceptors

Iqra Shafiq, Ayesha Mustafa, Romaisa Zahid, Rabia Baby, Sarfraz Ahmed, Muhammad Adnan Asghar, Tansir Ahamad, Manawwer Alam, Ataualpa A. C. Braga and Suvash Chandra Ojha

ACS Omega, 2023, 8, 39288
DOI: 10.1021/acsomega.3c04774

Conformational behavior of naphtho-merocyanine dimers on Au(111)

Andreas Riemann, Lucas Browning and Hunter Goff

Surface Science, 2021, 709, 121837
DOI: 10.1016/j.susc.2021.121837

Synthesis, Characterization, and DFT Insights into Non‐linear Optical Properties of Ethoxysalicylaldehyde Thiosemicarbazone Derivatives

Rifat Jawaria, Muhammad Khalid, Sidra Munir, Iqra Shafiq, Ataualpa Albert Carmo Barga, Khurram Shahzad Munawar, Khalid Abdullah Alrashidi and Sarfraz Ahmed

ChemistrySelect, 2025, 10
DOI: 10.1002/slct.202403136

Highly accurate DFT investigation for triggering the ultra-strong static and dynamic nonlinear optical properties of superalkali doped aminated graphdiyne (NH2-GDY) donor-π-acceptor (D-π-A) quantum dots

Misbah Asif, Hasnain Sajid, Khurshid Ayub, Mazhar Amjad Gilani and Tariq Mahmood

Polyhedron, 2022, 215, 115695
DOI: 10.1016/j.poly.2022.115695

NH2-MIL-53(Al): A High-Contrast Reversible Solid-State Nonlinear Optical Switch

Pablo Serra-Crespo, Monique A. van der Veen, Elena Gobechiya, Kristof Houthoofd, Yaroslav Filinchuk, Christine E. A. Kirschhock, Johan A. Martens, Bert F. Sels, Dirk E. De Vos, Freek Kapteijn and Jorge Gascon

J. Am. Chem. Soc., 2012, 134, 8314
DOI: 10.1021/ja300655f

Nonlinear Optical Switching Behavior in the Solid State: A Theoretical Investigation on Anils

Audrey Ségerie, Frédéric Castet, Mohamed Benali Kanoun, Aurélie Plaquet, Vincent Liégeois and Benoît Champagne

Chem. Mater., 2011, 23, 3993
DOI: 10.1021/cm2015516

Electronic structure and first hyperpolarizability of triple helicene compounds

Lijing Gong, Cheng Ma, Jinkai Lv, Huan Guo and Guobin Zhao

Journal of Molecular Structure, 2021, 1237, 130332
DOI: 10.1016/j.molstruc.2021.130332

Strong enhancement of NLO response of methyl orange dyes through solvent effects: A sequential Monte Carlo/DFT investigation

Vinícius Manzoni, Lucas Modesto-Costa, Jordan Del Nero, Tarciso Andrade-Filho and Rodrigo Gester

Optical Materials, 2019, 94, 152
DOI: 10.1016/j.optmat.2019.05.018

Highly efficient donor-acceptor configurated Nicotinaldehyde-based small molecules for NLO materials: Base-free deformylation and DFT study

Ume Aiman, Muhammad Adeel, Muhammad Haroon, Adnan Ahmed, Amjad Hussain, Muhammad Atta Ur Rehman, Saifullah Bullo and Norah Alhokbany

Journal of Molecular Structure, 2024, 1310, 138195
DOI: 10.1016/j.molstruc.2024.138195

Electronic, nonlinear optical, UV–vis and NBO analysis of methyl methacrylate for optoelectronic and optical applications: DFT study and impact of conformation

P. Noudem, D. Fouejio, C.D.D. Mveme, F. Tchangnwa Nya and S.S. Zekeng

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2023, 303, 123267
DOI: 10.1016/j.saa.2023.123267

A new fluorinated hydrazone derivative as a multitarget therapeutic agent: Synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, DFT/TD-DFT studies, NLO properties, in silico molecular docking, ADMET profiling, and biomimetic oxidation activity

Chaima MAOUCHE, Salima TABTI, Douniazed HANNACHI, Amel DJEDOUANI, Tinhinane LOUAILECHE, Abdenour GUERRAOUI, Sarra GOUDJIL, Mohamed Larbi MEDJROUBI, Olivier JEANNIN and Helen STOECKLI-EVANS

Journal of Molecular Structure, 2026, 1351, 144227
DOI: 10.1016/j.molstruc.2025.144227

Theoretical Study on the Chiroptical Optical Properties of Chiral Fullerene C60Derivative

Guochun Yang, Yanling Si and Zhongmin Su

J. Phys. Chem. A, 2011, 115, 13356
DOI: 10.1021/jp204860x

Impact of doping with organic dopants and mixed doping with alkali metals and organic dopants on the absorption, electronic, optoelectronic, thermodynamic and nonlinear optical properties of dibenzo[b,def]chrysene in gaseous media: DFT and TD-DFT studies

C. D. Ribouem A. Bessong, M. T. Ottou Abe, Zounedou Ntieche, P. Noudem, J. B. Fankam Fankam and J. M. B. Ndjaka

J Mol Model, 2024, 30
DOI: 10.1007/s00894-024-06026-8

Optical and nonlinear optical properties of rippled C84 derivatives comprising cyclically fused nonbenzenoid rings

Cheng Ma, Lijing Gong, Wanfeng Lin, Youjun Liu and Dan Yu

Chemical Physics, 2025, 598, 112777
DOI: 10.1016/j.chemphys.2025.112777

Designing Efficient Azobenzene and Azothiophene Nonlinear Optical Photochromes

Titouan Jaunet-Lahary, Agisilaos Chantzis, Kathy J. Chen, Adèle D. Laurent and Denis Jacquemin

J. Phys. Chem. C, 2014, 118, 28831
DOI: 10.1021/jp510581m

Theoretical studies on photo-triggered second-order nonlinear optical switches in a series of polyoxometalate-spiropyran compounds

Lan-He Zhang, Ying Wang, Fang Ma and Chun-Guang Liu

Journal of Organometallic Chemistry, 2012, 716, 245
DOI: 10.1016/j.jorganchem.2012.07.007

The theoretical study of substituent and charge effects in the conformational transformation process of molecular machine unit spiropyran

Pi-Xia Wang, Fu-Quan Bai, Zhi-Xiang Zhang, Yong-Peng Wang, Jian Wang and Hong-Xing Zhang

Organic Electronics, 2017, 45, 33
DOI: 10.1016/j.orgel.2017.02.031

Second-Order Nonlinear Optical Properties of Multiaddressable Indolinooxazolidine Derivatives: Joint Computational and Hyper-Rayleigh Scattering Investigations

Kornelia Pielak, Flavie Bondu, Lionel Sanguinet, Vincent Rodriguez, Benoît Champagne and Frédéric Castet

J. Phys. Chem. C, 2017, 121, 1851
DOI: 10.1021/acs.jpcc.6b11082

Fingerprint of Aromaticity and Molecular Topology on the Photophysical Properties of Octaphyrins

Tatiana Woller, Paul Geerlings, Frank De Proft, Benoît Champagne and Mercedes Alonso

J. Phys. Chem. C, 2019, 123, 7318
DOI: 10.1021/acs.jpcc.8b10908

Exploring Aromaticity in Expanded Porphyrins: A Multidimensional Approach to Structure–Property Relationships

Freija De Vleeschouwer, Eline Desmedt and Mercedes Alonso

Chemistry Methods, 2025, 5
DOI: 10.1002/cmtd.202500064

Geometry-Driven Control of Linear and Nonlinear Optical Responses in p-Nitroaniline: Insights into Structure–Property Relationships and Thermal Robustness

Vinicius Manzoni, Rodrigo M. Gester, Antônio R. da Cunha, Gabriel I. Pagola, Guillermo F. Quinteiro Rosen and Patricio F. Provasi

ACS Omega, 2025, 10, 60477
DOI: 10.1021/acsomega.5c08003

Two-Dimensional Nonlinear Optical Switching Materials: Molecular Engineering toward High Nonlinear Optical Contrasts

Marc Hänsel, Christoph Barta, Clemens Rietze, Manuel Utecht, Karola Rück-Braun, Peter Saalfrank and Petra Tegeder

J. Phys. Chem. C, 2018, 122, 25555
DOI: 10.1021/acs.jpcc.8b08212

Exploration of promising key electronic and nonlinear optical properties of bifluorenylidene based chromophores: a TD-DFT/DFT approach

Iqra Shafiq, Iram Irshad, Romaisa Zahid, Khalid Mahmood, Sarfraz Ahmed, Saifullah Bullo and Norah Alhokbany

Sci Rep, 2025, 15
DOI: 10.1038/s41598-024-84172-y

Nonplanar Donor–Acceptor Chiral Molecules with Large Second-Order Optical Nonlinearities: 1,1,4,4-Tetracyanobuta-1,3-diene Derivatives

Yanling Si and Guochun Yang

J. Phys. Chem. A, 2014, 118, 1094
DOI: 10.1021/jp4099717

Photodimerization Kinetics of a Styrylquinoline Derivative in Langmuir–Blodgett Monolayers Monitored by Second Harmonic Generation

Yingxue Ma, Yu Xie, Lu Lin, Li Zhang, Minghua Liu, Yuan Guo, Zhenggang Lan and Zhou Lu

J. Phys. Chem. C, 2017, 121, 23541
DOI: 10.1021/acs.jpcc.7b08409

Density Functional Theory Study on Subtriazaporphyrin Derivatives: Dipolar/Octupolar Contribution to the Second-Order Nonlinear Optical Activity

Lijuan Zhang, Dongdong Qi, Luyang Zhao, Chao Chen, Yongzhong Bian and Wenjun Li

J. Phys. Chem. A, 2012, 116, 10249
DOI: 10.1021/jp3079293

Exploring the optical properties of novel N-benzylated thiazoles based chromophores: Spectroscopic insights and computational analysis

Hasnain Mehmood, Muhammad Haroon, Tashfeen Akhtar, Sadia Jamal, Muhammad Nadeem Akhtar, Muhammad Usman Khan and Norah Alhokbany

Synthetic Metals, 2024, 307, 117701
DOI: 10.1016/j.synthmet.2024.117701

Synthesis of oxazole based chromophores via Pd (0) catalyzed reactions: experimental and computational studies

Muhammad Atta Ur Rehman, Muhammad Adeel, Ume Aiman, Maria Zafar, Khurram Shahzad Munawar, Muhammad Haroon and Rajeh Alotaibi

Struct Chem, 2025, 36, 285
DOI: 10.1007/s11224-024-02367-5

Exploration of nonlinear optical behavior in asymmetric dithieno [3,2b:2′,3′d] pyrrole based push pull constrain: A theoretical approach

Muhammad Khalid, Saira Hanif, Sarfraz Ahmed, Muhammad Adnan Asghar, Muhammad Imran, Ataualpa A.C. Braga and Suvash Chandra Ojha

Journal of Saudi Chemical Society, 2023, 27, 101650
DOI: 10.1016/j.jscs.2023.101650

Facile Synthesis and DFT Analysis of Novel Thiazole-Based Hydrazones: An Experimental and Theoretical Perspective

Muhammad Haroon, Tashfeen Akhtar, Qurat-ul-ain Shaikh, Hasnain Mehmood, Muhammad Khalid, Muhammad Adnan Asghar, Saad M. Alshehri and Suvash Chandra Ojha

ACS Omega, 2023, 8, 27488
DOI: 10.1021/acsomega.3c03088

Synthesis, crystal structure, tautomerism, DFT calculations, nonlinear optical properties, and molecular docking studies of a novel schiff base: (Z)-3-(benzyloxy)-6-(((3-hydroxyphenyl)amino)methylene)cyclohexa-2,4-dien-1-one

Nadir Ghichi, Amel Djedouani, Douniazed Hannachi, Ahmed Abderrahim Yahiaoui, Sara Gheraibia, Ala Abdessemed, Aurélien Crochet, Helen Stoeckli-Evans, Ramzi Maadadi and Hocine Merazig

Discov. Chem., 2025, 2
DOI: 10.1007/s44371-025-00419-1

A first principles based prediction of electronic and nonlinear optical properties towards cyclopenta thiophene chromophores with benzothiophene acceptor moieties

Saadia Haq, Muhammad Khalid, Ajaz Hussain, Muhammad Haroon and Saad M. Alshehri

Sci Rep, 2024, 14
DOI: 10.1038/s41598-024-64700-6

Computational Study on Redox-Switchable Second-Order Nonlinear Optical Properties of Totally Inorganic Keggin-Type Polyoxometalate Complexes

Chun-Guang Liu and Xiao-Hui Guan

J. Phys. Chem. C, 2013, 117, 7776
DOI: 10.1021/jp400185a

Heterocyclic Donor Moiety Effect on Optical Nonlinearity Behavior of Chrysene-Based Chromophores with Push–Pull Configuration via the Quantum Chemical Approach

Faiz Rasool, Gang Wu, Iqra Shafiq, Shehla Kousar, Saba Abid, Norah Alhokbany and Ke Chen

ACS Omega, 2024
DOI: 10.1021/acsomega.3c07596

Remarkably enhanced first hyperpolarizability and nonlinear refractive index of novel graphdiyne-based materials for promising optoelectronic applications: A first-principles study

Xiaojun Li, Yunguang Zhang and Jun Lu

Applied Surface Science, 2020, 512, 145544
DOI: 10.1016/j.apsusc.2020.145544

Temperature effects on the conformational dynamics and nonlinear optical properties of donor–acceptor Stenhouse adducts in chloroform solution

Angela Dellai, Carmelo Naim, Tárcius N. Ramos, Benoît Champagne, Giacomo Prampolini and Frédéric Castet

Theor Chem Acc, 2025, 144
DOI: 10.1007/s00214-025-03205-5

Two-Photon-Induced Isomerization of Spiropyran/Merocyanine at the Air/Water Interface Probed by Second Harmonic Generation

Lu Lin, Zhen Zhang, Zhou Lu, Yuan Guo and Minghua Liu

J. Phys. Chem. A, 2016, 120, 7859
DOI: 10.1021/acs.jpca.6b08053

Aromaticity as a Guiding Concept for Spectroscopic Features and Nonlinear Optical Properties of Porphyrinoids

Tatiana Woller, Paul Geerlings, Frank De Proft, Benoît Champagne and Mercedes Alonso

Molecules, 2018, 23, 1333
DOI: 10.3390/molecules23061333

Origin of the Absorption Band of Bromophenol Blue in Acidic and Basic pH: Insight from a Combined Molecular Dynamics and TD-DFT/MM Study

M. Chattopadhyaya, N. Arul Murugan and Zilvinas Rinkevicius

J. Phys. Chem. A, 2016, 120, 7175
DOI: 10.1021/acs.jpca.6b07660

TD-DFT Studies on sp- and sp2-Hybridized Single Vacancy-Defected [60]Fullerene: Electronic Excitation and Nonlinear Optical Properties of C59 [9-4] and C59 [8-5] Isomers

Nabil Omri and Yuxiang Bu

J. Phys. Chem. A, 2021, 125, 106
DOI: 10.1021/acs.jpca.0c08533

The complexant shape effect on first (hyper)polarizability of alkalides Li+(NH2CH3)4M− (M = Li, Na, and K)

Hong‐Liang Xu, Fang‐Fang Wang, Wei Chen and Guang‐Tao Yu

Int J of Quantum Chemistry, 2011, 111, 3174
DOI: 10.1002/qua.22613

Synthesis, Biotransformation, Characterization, and DFT Study of Organic Azachalcone Dyes and Secondary Metabolites with Biological and Conformation Dependence of Dipolar-Octupolar NLO Responses

Victoria L. Ribeiro, Neidy S. S. dos Santos, Raira V. S. de Oliveira, Joselina A. Carvalho, Viviane V. Garcia, Hartmann J. S. Brito-Junior, Willibrodus Usfinit, Mayra Pinheiro, Taicia Fill, Rodrigo Gester, Patricio F. Provasi, Sylvio Canuto, Heriberto R. Bitencourt, Patricia S. B. Marinho and Andrey M. R. Marinho

ACS Omega, 2025, 10, 10962
DOI: 10.1021/acsomega.4c09074

Linear and second‐order nonlinear optical properties of B,N‐embedded double hetero[7]helicenes

Lijing Gong, Cheng Ma, Wanfeng Lin, Huan Guo and Hongliang Zhao

Int J of Quantum Chemistry, 2022, 122
DOI: 10.1002/qua.26974

Transmittal Effect Evaluation of Heterocyclic Rings on Nonlinear Optical Ambit of Benzotrithiophene-Based Push-Pull Driving Materials: a Theoretical Approach

Saadia Haq, Uzma Shoukat, Iqra Shafiq, Muhammad Adnan Asghar, Muhammad Arshad, Tansir Ahamad and Rabia Baby

Polycyclic Aromatic Compounds, 2024, 44, 5338
DOI: 10.1080/10406638.2023.2264451

Strategies for Designing Diarylethenes as Efficient Nonlinear Optical Switches

Kathy J. Chen, Adèle D. Laurent and Denis Jacquemin

J. Phys. Chem. C, 2014, 118, 4334
DOI: 10.1021/jp412071e

Comparative assessment of density functionals for excited-state dipole moments

Joanna Bednarska, Agnieszka Roztoczyńska, Wojciech Bartkowiak and Robert Zaleśny

Chemical Physics Letters, 2013, 584, 58
DOI: 10.1016/j.cplett.2013.08.079

Theoretical investigation of the electronic and second-order non-linear optical properties of [n]helicene derivatives

Chengxiang Liu, Lijing Gong and Binzhuo Gong

Computational and Theoretical Chemistry, 2024, 1238, 114699
DOI: 10.1016/j.comptc.2024.114699

Exploration of key electronic properties and optical nonlinearity of diamine based Schiff bases: Spectroscopic characterization and DFT study

Shoaib Tariq, Muhammad Tahir, Iqra Shafiq, Muhammad Saqib, Saadia Haq, Hina Aftab, Muhammad Imran and Zahid Shafiq

Journal of Molecular Structure, 2024, 1308, 138135
DOI: 10.1016/j.molstruc.2024.138135

Theoretical study on the enhanced nonlinear optical responses of sulflowers and selenosulflowers

P.U. Neenu Krishna and K. Muraleedharan

Chemical Physics Letters, 2024, 856, 141644
DOI: 10.1016/j.cplett.2024.141644

Nature of the Intense Second‐Order Nonlinear Optical Activity: DFT Studies on the Octupolarization of Sandwich‐Type Bis(phthalocyaninato) Yttrium Skeletons

Dongdong Qi and Jianzhuang Jiang

ChemPhysChem, 2015, 16, 1889
DOI: 10.1002/cphc.201500082

One- and Two-Photon Absorption of a Spiropyran–Merocyanine System: Experimental and Theoretical Studies

Katarzyna Matczyszyn, Joanna Olesiak-Banska, Keitaro Nakatani, Pei Yu, N. Arul Murugan, Robert Zaleśny, Agnieszka Roztoczyńska, Joanna Bednarska, Wojciech Bartkowiak, Jacob Kongsted, Hans Ågren and Marek Samoć

J. Phys. Chem. B, 2015, 119, 1515
DOI: 10.1021/jp5071715

Experimental and Theoretical Investigations on a Hydrous Organic salt of 2,4,6-triaminopyrimidine-1,3-diium L-tartrate monohydrate (TTM)

R. Thirumurugan and K. Anitha

Journal of Molecular Structure, 2021, 1237, 130368
DOI: 10.1016/j.molstruc.2021.130368

Theoretical study on the second‐order nonlinear optical properties of nonconjugated D‐π‐A chromophores

Guochun Yang and Zhongmin Su

Int J of Quantum Chemistry, 2009, 109, 1553
DOI: 10.1002/qua.22006

Effects of the Nature and Length of the π‐Conjugated Bridge on the Second‐Order Nonlinear Optical Responses of Push–Pull Molecules Including 4,5‐Dicyanoimidazole and Their Protonated Forms

Aurélie Plaquet, Benoît Champagne, Jiří Kulhánek, Filip Bureš, Elena Bogdan, Frédéric Castet, Laurent Ducasse and Vincent Rodriguez

ChemPhysChem, 2011, 12, 3245
DOI: 10.1002/cphc.201100299

Efficient Synthesis, Spectroscopic Characterization, and Nonlinear Optical Properties of Novel Salicylaldehyde-Based Thiosemicarbazones: Experimental and Theoretical Studies

Saifullah Bullo, Rifat Jawaria, Iqra Faiz, Iqra Shafiq, Muhammad Khalid, Muhammad Adnan Asghar, Rabia Baby, Raha Orfali and Shagufta Perveen

ACS Omega, 2023, 8, 13982
DOI: 10.1021/acsomega.3c00421

Density functional theory prediction for the second-order nonlinear optical responses of phenanthroline-fused phthalocyanine derivatives

Chao Chen, Lijuan Zhang, Luyang Zhao, Dongdong Qi and Jianzhuang Jiang

J. Porphyrins Phthalocyanines, 2014, 18, 58
DOI: 10.1142/S1088424613500855

Decorating electron redundant SinAl12–nN12 (n = 1, 2) nanocages with superalkalis M3O (M = Li, Na, K): excess electron D-A frameworks and nonlinear optical properties

Yuhong Li, Mingyue Ruan and Hongshan Chen

Molecular Physics, 2021, 119, e1909161
DOI: 10.1080/00268976.2021.1909161

Dimer adsorption and identification for various spiropyran-based molecular switches using Molecular Mechanics calculations

Andreas Riemann, Lauren Rankin and Dylan Henry

Surface Science, 2025, 761, 122803
DOI: 10.1016/j.susc.2025.122803

Nonlinear Optical Responses of Photoswitchable Donor–Acceptor Stenhouse Adducts

Simon Dubuis, Angela Dellai, Chloé Courdurié, Josianne Owona, Apostolos Kalafatis, Luc Vellutini, Emilie Genin, Vincent Rodriguez and Frédéric Castet

J. Am. Chem. Soc., 2023, 145, 10861
DOI: 10.1021/jacs.3c02778

Unravelling the photovoltaic response of butterfly-shaped fulvene based chromophores with the influence of double acceptor moieties: A DFT approach

Muhammad Khalid, Shehla Kousar, Saadia Haq, Ataualpa A.C. Braga, Muhammad Yasir Akram and Rajeh Alotaibi

Journal of Industrial and Engineering Chemistry, 2025, 142, 533
DOI: 10.1016/j.jiec.2024.07.059

Unveiling the Photophysical Properties of Boron Heptaaryldipyrromethene Derivatives

Chunyu Liu, Xue Zhang, Xiumei Pan and Guochun Yang

ChemPhysChem, 2018, 19, 2751
DOI: 10.1002/cphc.201800452

Combined Experimental and DFT Investigations of a Copper(II) Schiff Base Complex: Electrocatalytic Activity and Optical Properties

Souad Dekar, Kamel Ouari, Douniazed Hannachi, Moufida Merzougui, Riadh Bourzami, Arif Mermer and Sabrina Bendia

Journal of Molecular Structure, 2026, 1363, 145601
DOI: 10.1016/j.molstruc.2026.145601

Switching of second-order nonlinear response effected by different acceptors: The impacts of environment and frequency dispersion

Yao Yao, Hong-Liang Xu and Zhong-Min Su

Dyes and Pigments, 2021, 193, 109502
DOI: 10.1016/j.dyepig.2021.109502

Superalkali (Li2F, Li3F) doped Al12N12 electrides with enhanced static, dynamic nonlinear optical responses and refractive indices

Rehana Bano, Muhammad Arshad, Tariq Mahmood, Khurshid Ayub, Ahsan Sharif, Sobia Tabassum and Mazhar Amjad Gilani

Materials Science in Semiconductor Processing, 2022, 143, 106518
DOI: 10.1016/j.mssp.2022.106518

Experimental and Quantum Chemical Studies of Hydrazone‐based Organic Chromophores: Synthesis, Spectroscopic and Nonlinear Optical Properties

Muhammad Haroon, Tashfeen Akhtar, Muhammad Khalid, Hasnain Mehmood, Ataualpa A. C. Braga, Norah Alhokbany and Sarfraz Ahmed

ChemistrySelect, 2023, 8
DOI: 10.1002/slct.202301209

A hydrazine-hydroxy-pyran-2-one derivatives as a potential anticancer and antibacterial agent: synthesis, spectroscopic, SC-XRD, DFT/TD-DFT, Hirshfeld surface analysis, in silico molecular docking and nonlinear optical responses studies

Messaoud Yahiaoui, Salima Tabti, Abdenour Guerraoui, Amel Djedouani, Douniazed Hannachi, Mouloud Laidoudi, Ismail Warad, Helen Stoeckli-Evans, Solenne Fleutot, Tahani Mazyad Almutairi and Mohammad Shahidul Islam

Molecular Physics, 2025, 123
DOI: 10.1080/00268976.2024.2446686

A sum-over-state scheme of analysis of hyperpolarizabilities and its application to spiroconjugated molecular system

Nabamita Panja, Tapan K. Ghanty and Prasanta K. Nandi

Theor Chem Acc, 2010, 126, 323
DOI: 10.1007/s00214-009-0691-0

Synthesis, Spectroscopic and Quantum Chemical Studies of N -Pentylhydrazinylthiazole Derivatives

Muhammad Haroon, Tashfeen Akhtar, Muhammad Khalid, Hasnain Mehmood, Muhammad Adnan Asghar, Tansir Ahamad, Sarfraz Ahmed and Ataualpa A. C. Braga

Polycyclic Aromatic Compounds, 2024, 44, 3178
DOI: 10.1080/10406638.2023.2231601

Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics

R. Kacimi, U. Ali, A. Azaid, S. Sarfaraz, M. Raftani, L. Bejjit and M. Bouachrine

Computational and Theoretical Chemistry, 2024, 1233, 114475
DOI: 10.1016/j.comptc.2024.114475

Role of donors in triggering second order non-linear optical properties of non-fullerene FCO-2FR1 based derivatives: A theoretical perspective

Muhammad Khalid, Mashal Khan, Iqra Shafiq, Khalid Mahmood, Muhammad Nadeem Akhtar, Javed Iqbal, Mohammad Khalid Al-Sadoon, Wajid Zaman and Ataualpa Albert Carmo Braga

Heliyon, 2023, 9, e13033
DOI: 10.1016/j.heliyon.2023.e13033

Theoretical study on photophysical properties of twisted D-A interaction TPA-BSM derivatives

Cheng Ma, Lijing Gong, Jinkai Lv, Li Wang and Bo Jiang

Journal of Photochemistry and Photobiology A: Chemistry, 2022, 433, 114191
DOI: 10.1016/j.jphotochem.2022.114191

Unveiling photophysical properties of phenanthro[9,10-d]imidazole derivatives for organic light-emitting diodes

Yuxi He, Yingying Huang, Juanying Li, Xue Pang and Guochun Yang

Organic Electronics, 2017, 50, 220
DOI: 10.1016/j.orgel.2017.08.002

Exploration the effect of selenophene moiety and benzothiophene based acceptors on optical nonlinearity of D–π–A based heterocyclic organic compounds in chloroform solvent: A DFT approach

Iqra Shafiq, Muhammad Khalid, Ataualpa A.C. Braga, Zara Tariq, Norah Alhokbany and Ke Chen

Journal of Molecular Liquids, 2024, 393, 123569
DOI: 10.1016/j.molliq.2023.123569

Investigation of linear and second-order nonlinear optical properties of donor-acceptor interaction derivatives based on acceptor DCPPr core

Cheng Ma, Lijing Gong, Xiangyu Zhang and Hongmei Liu

Journal of Molecular Structure, 2023, 1282, 135203
DOI: 10.1016/j.molstruc.2023.135203

Theoretical study on the effect of spacer groups on the nonlinear optical properties of polyvinyl carbazole molecular fragments

Wenmin Xiao, Jie Yu, Jingfan Xin and Ruifa Jin

Struct Chem, 2020, 31, 1471
DOI: 10.1007/s11224-020-01504-0

Spectroscopic and Nonlinear Optical Insights of Picolinaldehyde‐Based Materials: Experimental and DFT Approach

Ume Aiman, Muhammad Adeel, Sadia Jamal, Syeda Maria Hashmi, Wali Gul, Muhammad Atta Ur Rehman, Khurram Shahzad Munawar, Tansir Ahamad and Muhammad Haroon

ChemistrySelect, 2025, 10
DOI: 10.1002/slct.202406159

Substitution effects on the polarizability (α) and first hyperpolarizability (β) of all-trans hexatriene

N.S. Labidi, A. Djebaili and I. Rouina

Journal of Saudi Chemical Society, 2011, 15, 29
DOI: 10.1016/j.jscs.2010.09.010

Twisted chromophore assist to tetrathiafulvalene-spiropyran hybrid driving four-state molecular switch

Guo-Chen Zhao and Chun-Guang Liu

Computational and Theoretical Chemistry, 2020, 1186, 112915
DOI: 10.1016/j.comptc.2020.112915

Resonant-Convergent PCM Response Theory for the Calculation of Second Harmonic Generation in Makaluvamines A–V: Pyrroloiminoquinone Marine Natural Products from Poriferans of Genus Zyzzya

Bruce F. Milne and Patrick Norman

J. Phys. Chem. A, 2015, 119, 5368
DOI: 10.1021/jp5102362

Cu(II)-bis(benzoylacetonate) complexes as potential inhibitors for tubulin polymerization: synthesis, crystal structure, spectral characterization, HSA, DFT, molecular docking studies, and antioxidant activity

Abdenour Guerraoui, Meriem Goudjil, Amel Djedouani, Amani Direm, Abdelhalim Boussaa, Douniazed Hannachi, Elvira Fantechi, Giampiero Ruani and Abdecharif Boumaza

Struct Chem, 2025, 36, 125
DOI: 10.1007/s11224-024-02354-w

Photophysics and NLO properties of Ga(III) and In(III) phthalocyaninates bearing diethyleneglycol chains

Muthumuni Managa, Samson Khene, Jonathan Britton, Alexander G. Martynov, Yulia G. Gorbunova, Aslan Yu. Tsivadze and Tebello Nyokong

J. Porphyrins Phthalocyanines, 2018, 22, 137
DOI: 10.1142/S1088424618500128

Design and Characterization of Molecular Nonlinear Optical Switches

Frédéric Castet, Vincent Rodriguez, Jean-Luc Pozzo, Laurent Ducasse, Aurélie Plaquet and Benoît Champagne

Acc. Chem. Res., 2013, 46, 2656
DOI: 10.1021/ar4000955

Application of Inverse Design Approaches to the Discovery of Nonlinear Optical Switches

Eline Desmedt, Léa Serrano Gimenez, Freija De Vleeschouwer and Mercedes Alonso

Molecules, 2023, 28, 7371
DOI: 10.3390/molecules28217371

Introducing the various electron withdrawing functions in trigging the optical nonlinearity of benzodithiophene based chromophores: A quantum chemical approach

Iqra Shafiq, Romaisa Zahid, Khalid Mahmood, Muhammad Adnan Asgha, Tansir Ahamad, Sarfraz Ahmed and Suvash Chandra Ojha

Journal of Saudi Chemical Society, 2023, 27, 101767
DOI: 10.1016/j.jscs.2023.101767

Theoretical study on the second-order nonlinear optical properties and reorganization energy of silafluorenes and spirobisilafluorenes derivatives

Yanling Si and Guochun Yang

Theor Chem Acc, 2011, 128, 249
DOI: 10.1007/s00214-010-0838-z

Shedding light on the second order nonlinear optical responses of commercially available acidic azo dyes for laser applications

Muhammad Fahid Asif, Rehana Bano, Robina Farooq, Shabbir Muhammad, Tariq Mahmood, Khurshid Ayub, Sobia Tabassum and Mazhar Amjad Gilani

Dyes and Pigments, 2022, 202, 110284
DOI: 10.1016/j.dyepig.2022.110284

SC-XRD structural characterization, insights of key electronic, and nonlinear optical properties of dimethoxybenzenesulfonate crystals: A combine experimental and DFT approach

Muhammad Nadeem Arshad, Muhammad Khalid, Tahir Ali Sheikh, Mohammad Asad, Khalid A. Alzahrani, Hadi M. Marwani and Ataualpa A.C. Braga

Journal of Molecular Structure, 2024, 1314, 138696
DOI: 10.1016/j.molstruc.2024.138696

Exploration of electronic and non-linear optical properties of novel 4-Aryl-2-methylpyridine based compounds synthesized via high-yielding Pd(0) catalysed reaction

Abdul Raouf, Muhammad Adeel, Muhammad Khalid, Adnan Ahmed, Kamran Safdar, Muhammad Usman Khan, Mohammed A. Assiri and Muhammad Imran

Journal of Molecular Structure, 2023, 1274, 134469
DOI: 10.1016/j.molstruc.2022.134469

Exploration of impact of acceptor moieties on nonlinear optical characteristics into triphenylamine based organic materials: DFT study

Muhammad Khalid, Zobia Anjum, Memoona Arshad, Muqadas Javed and Muhammad Imran

Struct Chem, 2026
DOI: 10.1007/s11224-026-02721-9

Metal ions doped into merocyanine form of coumarin derivatives: nonlinear optical molecular switches

Ali Muhammad Arif, Afifa Yousaf, Rong-Lin Zhong, Mansoor Akhtar, Shabbir Muhammad, Hong-liang Xu and Zhong-Min Su

J Mol Model, 2019, 25
DOI: 10.1007/s00894-019-4068-6

Second harmonic responses of clickable azobenzenes in solution: Comparative Hyper-Rayleigh scattering and density functional theory studies

Angela Dellai, Chloé Courdurié, Simon Dubuis, Komlanvi Sèvi Kaka, Benoît Champagne, Luc Vellutini, Emilie Genin, Vincent Rodriguez and Frédéric Castet

Dyes and Pigments, 2023, 220, 111744
DOI: 10.1016/j.dyepig.2023.111744

Structural and thermochemical properties of a photoresponsive spiropyran and merocyanine pair: Basis set and solvent dependence in density functional predictions

Ganesh Balasubramanian, Joachim Schulte, Florian Müller-Plathe and Michael C. Böhm

Chemical Physics Letters, 2012, 554, 60
DOI: 10.1016/j.cplett.2012.10.014

Experimental and computational studies on creatininium 4-nitrobenzoate - An organic proton transfer complex

R. Thirumurugan and K. Anitha

Journal of Molecular Structure, 2017, 1146, 273
DOI: 10.1016/j.molstruc.2017.05.143

Near-Infrared-Absorbing B-N Lewis Pair-Functionalized Anthracene Derivatives: Electronic Structure and Second-Order NLO Properties

Cheng Ma, Lijing Gong, Dachuan Chen, Xiangyu Zhang and Huan Guo

J Fluoresc, 2025, 35, 12809
DOI: 10.1007/s10895-025-04456-y

Effective Enhancement of the Second‐Order Nonlinear Optical Responses of Graphynes by Introducing π‐Conjugated Chains with Donor/Acceptor Groups

Na Hou, Ran Feng and Xiao‐Hui Fang

ChemistrySelect, 2021, 6, 10806
DOI: 10.1002/slct.202102724

Quantum Chemistry Investigation of Equilibria of Molecular Switches in Solution: Thermodynamics and UV/Visible Absorption Spectra

Freddy Zutterman, Jean Quertinmont and Benoît Champagne

J. Phys. Chem. B, 2025, 129, 12005
DOI: 10.1021/acs.jpcb.5c05837

Role of Delocalization, Asymmetric Distribution of π-Electrons and Elongated Conjugation System for Enhancement of NLO Response of Open Form of Spiropyran-Based Thermochromes

Naveen Kosar, Saba Kanwal, Malai Haniti S. A. Hamid, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Imran, Muhammad Arshad, Mohammed A. Alkhalifah, Nadeem S. Sheikh and Tariq Mahmood

Molecules, 2023, 28, 6283
DOI: 10.3390/molecules28176283

Styrene monomer as potential material for design of new optoelectronic and nonlinear optical polymers: density functional theory study

P. Noudem, D. Fouejio, C. D. D. Mveme and S. S. Zekeng

R. Soc. Open Sci., 2024, 11
DOI: 10.1098/rsos.240014

A theoretical comparison of the electrical and nonlinear optical properties ofGDY–π–TPA: The important role ofπ‐conjugated bridge

Na Hou, Ran Feng and Xiao‐Hui Fang

Int J of Quantum Chemistry, 2022, 122
DOI: 10.1002/qua.26965

Synthesis, characterization, Hirshfeld surface analysis, DFT, and nonlinear optical properties of novel unsymmetrically substituted 1,3,5-triazinanes

Mahmoud Chebbah, Amel Messai, Benyza Nabil and Hafidi Radia

Struct Chem, 2025
DOI: 10.1007/s11224-025-02591-7

An effective method for accurate prediction of the first hyperpolarizability of alkalides

Jia‐Nan Wang, Hong‐Liang Xu, Shi‐Ling Sun, Ting Gao, Hong‐Zhi Li, Hui Li and Zhong‐Min Su

J Comput Chem, 2012, 33, 231
DOI: 10.1002/jcc.21969

Nonlinear Optical Contrast in Azobenzene-Based Self-Assembled Monolayers

Claire Tonnelé, Benoît Champagne, Luca Muccioli and Frédéric Castet

Chem. Mater., 2019, 31, 6759
DOI: 10.1021/acs.chemmater.9b01241

Electronic structure and second-order nonlinear optical property of chiral peropyrenes

Lijing Gong, Chunyu Liu, Xin Du, Cong Wang and Guochun Yang

J Mol Model, 2019, 25
DOI: 10.1007/s00894-019-4106-4

Optical and NLO properties of zigzag carbon nanobelt compounds

Lijing Gong, Cheng Ma, Jian Zhang, Xiangyu Zhang and Kun Jin

Journal of Molecular Structure, 2021, 1244, 130936
DOI: 10.1016/j.molstruc.2021.130936

The Solute Polarization and Structural Effects on the Nonlinear Optical Response of Based Chromone Molecules

Sávio Fonseca, Neidy S. S. dos Santos, Antonio R. da Cunha, Sylvio Canuto, Patricio F. Provasi, Tarciso Andrade‐Filho and Rodrigo Gester

ChemPhysChem, 2023, 24
DOI: 10.1002/cphc.202300060

Fine-Tuning of Nonlinear Optical Contrasts of Hexaphyrin-Based Molecular Switches Using Inverse Design

Eline Desmedt, Tatiana Woller, Jos L. Teunissen, Freija De Vleeschouwer and Mercedes Alonso

Front. Chem., 2021, 9
DOI: 10.3389/fchem.2021.786036

Comparative Investigation of Ultrafast Photoinduced Processes in Salicylidene-Aminopyridine in Solution and Solid State

Michel Sliwa, Nicolas Mouton, Cyril Ruckebusch, Stéphane Aloïse, Olivier Poizat, Guy Buntinx, Rémi Métivier, Keitaro Nakatani, Hiroshi Masuhara and Tsuyoshi Asahi

J. Phys. Chem. C, 2009, 113, 11959
DOI: 10.1021/jp901849a

Nonlinear Optical Molecular Switches for Alkali Ion Identification

Aurélie Plaquet, Benoît Champagne and Frédéric Castet

Molecules, 2014, 19, 10574
DOI: 10.3390/molecules190710574

A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions

Tommaso Giovannini, Matteo Ambrosetti and Chiara Cappelli

Theor Chem Acc, 2018, 137
DOI: 10.1007/s00214-018-2247-7

Photophysical Properties of Chiral Tetraphenylethylene Derivatives with the Fixed Propeller-Like Conformation

Chunyu Liu, Guochun Yang, Yanling Si and Xiumei Pan

J. Phys. Chem. C, 2018, 122, 5032
DOI: 10.1021/acs.jpcc.7b11647

Modulation of the NLO properties of p-coumaric acid by the solvent effects and proton dissociation

Marcus V.A. Damasceno, Antônio R. Cunha, Patricio F. Provasi, Gabriel I. Pagola, Marcelo Siqueira, Vinícius Manzoni, Rodrigo Gester and Sylvio Canuto

Journal of Molecular Liquids, 2024, 394, 123587
DOI: 10.1016/j.molliq.2023.123587

Influence of azo-based donor modiﬁcations on nonlinear optical amplitude of D-π-A based organic chromophores: A DFT/TD-DFT exploration

Iqra Shafiq, Izza Amanat, Muhammad Khalid, Muhammad Adnan Asghar, Rabia Baby, Sarfraz Ahmed and Saad M. Alshehri

Synthetic Metals, 2023, 297, 117410
DOI: 10.1016/j.synthmet.2023.117410

Remarkable enhancement of the nonlinear optical behavior towards asymmetric substituted D–π–A dithiophene–based compounds

Saadia Haq, Areej Tariq, Salma Naz, Saba Abid, Muhammad Nadeem Akhtar, Saifullah Bullo, Norah Alhokbany and Sarfraz Ahmed

J Mol Model, 2024, 30
DOI: 10.1007/s00894-024-06081-1

Structural modulation of methyl 4-(2,11-diisopropylbenzopentaphen-5-yl based chromophore with B12N12 nano cage for enhancing the NLO Properties: A DFT study

Iqra Shafiq, Romaisa Zahid, Misbah Azhar, Muhammad Haroon, Tansir Ahamad, Saifullah Bullo and Rajeh Alotaibi

Computational and Theoretical Chemistry, 2024, 1241, 114878
DOI: 10.1016/j.comptc.2024.114878

DFT/TDDFT, NPA, and AIM-based study of the molecular switching properties of photocyclization and metallochromism of the DAE complexes

Jinting Ye, Li Wang, Hongqiang Wang, Xiumei Pan, Haiming Xie and Yongqing Qiu

Theor Chem Acc, 2018, 137
DOI: 10.1007/s00214-018-2204-5

Nonlinear optical response of α-terpinolene and β-phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conduction

Neidy S.S. dos Santos, Sávio Fonseca, André Moura, Antonio R. da Cunha, Patricio F. Provasi, Tarciso Andrade-Filho and Rodrigo Gester

Optik, 2023, 291, 171199
DOI: 10.1016/j.ijleo.2023.171199

Second-Order Nonlinear Optics Response of the Boron-Dipyrromethenes-Based Mislinked Expanded Porphyrins: Revealing the Role of the −BF2 Group

Bo Li, Hujun Shen, Mingsen Deng and Feng Long Gu

J. Phys. Chem. Lett., 2022, 13, 412
DOI: 10.1021/acs.jpclett.1c03850

Understanding nonlinear molecular responses in highly inhomogeneous electric fields: Insights from imidazole and pyrrole

G. F. Quinteiro Rosen, V. Manzoni, R. M. Gester, A. R. Cunha, G. I. Pagola and P. F. Provasi

The Journal of Chemical Physics, 2025, 162
DOI: 10.1063/5.0253042

Linear and second‐order nonlinear optical properties of non‐fullerene acceptor derivatives with A–D–A structure

Lijing Gong, Jing Xu, Chunping Li, Xiangyu Zhang and Zhi Jiang

Int J of Quantum Chemistry, 2022, 122
DOI: 10.1002/qua.26861

Synthesis, characterization and exploration of optical non-linearity of secondary ketamine derivatives via DFT study

Muhammad Khalid, Rifat Jawaria, Shahbaz Allah Ditta, Iqra Shafiq, Ataualpa A. C. Braga, Saad M. Alshehri and Muhammad Adnan Asghar

Opt Quant Electron, 2023, 55
DOI: 10.1007/s11082-023-05361-z

Computational Analysis of Vibrationally Resolved Absorption Spectra and Third‐Order Nonlinear Optical Properties in Alkali Metal‐Substituted Adamantane

Akhila Darsan S, Muhammed Jeneesh Kariyottukuniyil and Vijisha K Rajan

ChemistrySelect, 2025, 10
DOI: 10.1002/slct.202501919

Experimental and Theoretical Investigation of the First‐Order Hyperpolarizability of Octupolar Merocyanine Dyes

Frédéric Castet, Mireille Blanchard‐Desce, Frédéric Adamietz, Yevgen M. Poronik, Daniel T. Gryko and Vincent Rodriguez

ChemPhysChem, 2014, 15, 2575
DOI: 10.1002/cphc.201402083

Elucidating the impact of photo-isomeric dithienylcyclopentene-based molecular switches for efficient nonlinear optics

Muhammad Hammad Ali, Falak Chaudhry, Umar Farooq, Muhammad Salman, Riaz Hussain and Muhammad Adnan

Struct Chem, 2026, 37, 865
DOI: 10.1007/s11224-025-02608-1

Investigating spectroscopy and optical responses in azo and non-azo polymeric compounds: a theoretical approach

Sumalya Kaluva, Balakrishna Kolli and Mahadevappa Naganathappa

Opt Quant Electron, 2024, 57
DOI: 10.1007/s11082-024-07502-4

Investigations of electronic and nonlinear optical properties of superalkali adsorbed biphenylene based sheets by first-principles calculations

Yao-Dong Song and Qian-Ting Wang

Optik, 2021, 242, 166830
DOI: 10.1016/j.ijleo.2021.166830

Two‐Way Molecular Switches with Large Nonlinear Optical Contrast

Fabien Mançois, Jean‐Luc Pozzo, Jianfeng Pan, Frédéric Adamietz, Vincent Rodriguez, Laurent Ducasse, Frédéric Castet, Aurélie Plaquet and Benoît Champagne

Chemistry A European J, 2009, 15, 2560
DOI: 10.1002/chem.200801967

Oxazines: A New Class of Second-Order Nonlinear Optical Switches

Pierre Beaujean, Flavie Bondu, Aurélie Plaquet, Jaume Garcia-Amorós, Janet Cusido, Françisco M. Raymo, Frédéric Castet, Vincent Rodriguez and Benoît Champagne

J. Am. Chem. Soc., 2016, 138, 5052
DOI: 10.1021/jacs.5b13243

Exploring the impact of end-capped moieties on nonlinear optical response in d-π-a configurated based organoboron derivatives: A DFT/TD-DFT study

Iqra Shafiq, Ayesha Tariq, Misbah Azhar, Muhammad Haroon, Saad M. Alshehri, Saifullah Bullo and Khurram Shahzad Munawar

Computational and Theoretical Chemistry, 2024, 1238, 114727
DOI: 10.1016/j.comptc.2024.114727

Key Electronic, Optical Nonlinearity and Structural Insights Into Brominated Spiropyrrolidines: A Combined SC‐XRD and DFT Study

Sulaiman Y. M. Alfaifi, Mohammad Asad, Muhammad Nadeem Arshad, Khalid Ahmed Alzahrani, Hadi M. Marwani, Mohammad Mahboob Alam, Syed Nazreen, Iram Irshad and Iqra Shafiq

ChemistrySelect, 2026, 11
DOI: 10.1002/slct.202505532

Advances in Nonlinear Optics of Twisted Push Pull Organic Chromophores

Kai Xue, Xiang‐Zhao Zhu, Jian‐Feng Yan, Song‐Hua Chen and Yao‐Feng Yuan

ChemPhotoChem, 2025, 9
DOI: 10.1002/cptc.202500017

Theoretical investigation, spectroscopic characterization, global chemical reactivity, nonlinear optical properties, and antioxidant activity of 2-(2,4-dimethoxybenzylidene)-hydrazono-1,2-diphenyl-ethanone

Samia DJABBOUR, Omar BESSEBOUA, Abdelmadjid BENMOHAMMED, Nourdine BOUKABCHA, Meriem GOUDJIL, Youcef MEGROUSS, Mohammad Shahidul Islam and Abdelkader CHOUAIH

Journal of Molecular Structure, 2025, 1334, 141792
DOI: 10.1016/j.molstruc.2025.141792

Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Property and Molecular Nonlinearity

Zeyu Liu, Ziqi Tian, Tian Lu and Shugui Hua

J. Phys. Chem. A, 2020, 124, 5563
DOI: 10.1021/acs.jpca.0c03166

Unveiling the impact of end-capped acceptor moieties on second and third nonlinear optical response of naphtho[1,2-b:5,6-b′]dithiophene-based derivatives

Saba Abid, Aiman Jabbar, Zubaria Saeed, Sadia Jamal, Muhammad Haroon, Saifullah Bullo and Tansir Ahamad

Struct Chem, 2026
DOI: 10.1007/s11224-025-02645-w

Predicting and controlling the second-order NLO response in a new class of multi-decker sandwich clusters {µ-B2H2S2Pd(Cl)2}-(CoCp) n, (n = 2 to 5)

Meriem Zaidi, Douniazed Hannachi, Djamila Samsar, Guillaume Hoffmann and Henry Chermette

Journal of Photochemistry and Photobiology A: Chemistry, 2025, 469, 116523
DOI: 10.1016/j.jphotochem.2025.116523

Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects

Gioia Marrazzini, Tommaso Giovannini, Franco Egidi and Chiara Cappelli

J. Chem. Theory Comput., 2020, 16, 6993
DOI: 10.1021/acs.jctc.0c00674

Investigation of first hyper-polarisability molecular switches between enol–keto equilibrium of phenyl benzodifurantrione: a DFT-based computational study

Usha Mandal, Shashanka Shekhar Samanta, Hasibul Beg and Ajay Misra

Molecular Physics, 2023, 121
DOI: 10.1080/00268976.2022.2161964

Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach

Saadia Haq, Muhammad Khalid, Ataualpa Albert Carmo Braga, Norah Alhokbany and Ke Chen

Sci Rep, 2025, 15
DOI: 10.1038/s41598-025-96902-x

Lateral π-extension in hexa-peri-hexabenzo[7]helicene: Enhanced linear and second-order nonlinear optical properties

Chunyu Liu and Xiumei Pan

Dyes and Pigments, 2026, 246, 113306
DOI: 10.1016/j.dyepig.2025.113306

Designing strategies towards non-fullerene DTCR1 based compounds for the exploration of non-linear optical behavior

Muhammad Khalid, Zubaria Saeed, Iqra Shafiq, Muhammad Adnan Asghar, Ataualpa Albert Carmo Braga, Saad M. Alshehri, Muhammad Safwan Akram and Suvash Chandra Ojha

Journal of Saudi Chemical Society, 2023, 27, 101683
DOI: 10.1016/j.jscs.2023.101683