Works matching DE "FRONTIER orbitals"

Results: 2462

Role of Thiophene-Based Halogenated Non-Fused Ring Containing Acceptor Molecules for Efficient Organic Photovoltaics.

Published in:

Journal of Computational Biophysics & Chemistry, 2026, v. 25, n. 2, p. 213, doi. 10.1142/S2737416525500449

By:

Iqbal, Sawera;
Irshad, Zobia;
Hussain, Riaz;
Darwish, Hany W.;
Ahmed, Mahmood;
Farooq, Umar;
Salman, Muhammad;
Asghar, Amina;
Adnan, Muhammad

Publication type:

Article

Computational Insights into Structural, Optoelectronic and Charge Transfer Properties of Monocarbonyl Curcumin Derivatives for Biomedical and Photonic Applications.

Published in:

Journal of Computational Biophysics & Chemistry, 2026, v. 25, n. 2, p. 185, doi. 10.1142/S2737416525500437

By:

Bashir, Maryam;
Khan, Saira;
Siddique, Farhan;
Fatima, Rida;
Harun, Nida;
Nisar, Nida

Publication type:

Article

Understanding the transition from reversed to conventional conductance decay in single-molecule wires from the effective Hamiltonian and frontier orbital perspective.

Published in:

Bulletin of the Chemical Society of Japan, 2025, v. 98, n. 5, p. 1, doi. 10.1093/bulcsj/uoaf040

By:

Okazawa, Kazuki;
Tsuji, Yuta;
Yoshizawa, Kazunari

Publication type:

Article

Improving Cyclability and Structural Stability of Co‐Free Layered Cathode by Controlling Porosity and Cracks in Secondary Particles for Low‐Cost and High‐Energy LIBs.

Published in:

Advanced Functional Materials, 2025, v. 35, n. 27, p. 1, doi. 10.1002/adfm.202424880

By:

Choi, Myungeun;
Lee, Hee‐Beom;
Lee, Yongseok;
Kweon, Hyunji;
Ahn, Jinho;
Ku, Bonyoung;
Lee, Jihoe;
Lee, Sangyeop;
Park, Jiyoung;
Kim, Young‐Min;
Kim, Jongsoon

Publication type:

Article

Backbone Twisting and Terminal Overlapping via π‐Bridge Engineering for Highly Efficient Non‐Fused Ring Electron Acceptors with Balanced JSC‐VOC.

Published in:

Advanced Functional Materials, 2025, v. 35, n. 27, p. 1, doi. 10.1002/adfm.202423242

By:

Zhang, Wenjun;
Zhao, Kexin;
Zhang, Ningfang;
Dong, Qi;
Shen, Shuaishuai;
Lu, Hao;
Hu, Bin;
Zhao, Feixiang;
Yuan, Shijin;
Lu, Guanghao;
Chen, Yu;
Ma, Zaifei;
Bo, Zhishan;
Song, Jinsheng

Publication type:

Article

Discovery and molecular characterization of a potent thiazolyl-pyrazole hybrid targeting EGFR for breast cancer therapy.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-07261-6

By:

Mahmoud, Samar E.;
Fadda, Ahmed A.;
Abdel-Latif, Ehab;
Elmorsy, Mohamed R.

Publication type:

Article

DFT Investigation of Electronic Structure, Reactivity, and Molecular Interactions in a Selenate–Selenite System.

Published in:

Russian Journal of General Chemistry, 2025, v. 95, n. 6, p. 1543, doi. 10.1134/S1070363225602091

By:

Yankova, R.;
Yotova, Ts.;
Avramov, M.

Publication type:

Article

Molecular simulation of thermoelectric materials: polyaniline/graphyne/polypyrrole ternary composites.

Published in:

Composite Interfaces, 2025, v. 32, n. 7, p. 1033, doi. 10.1080/09276440.2024.2448891

By:

Zhong, Xiaoling;
Qiao, Yalan;
Yin, Qinjian;
Wang, Yihan;
Zhou, Ge

Publication type:

Article

Quantum chemical modeling, molecular docking, and ADMET evaluation of imidazole phenothiazine hybrids.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-90495-1

By:

Shukla, Deepanjali;
Azad, Iqbal;
Sheikh, Sabahat Yasmeen;
Ali, Saud Nusrat;
Ahmad, Naseem;
Kamal, Azhar;
Faiyyaz, Mohd;
Khan, Abdul Rahman;
Ahmad, Varish;
Alghamdi, Anwar A.;
Nasibullah, Malik;
Hassan, Firoj

Publication type:

Article

Unraveling the NLO potential of isoquinoline functionalized chromophores via molecular modeling using DFT/TD-DFT approaches.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-04911-7

By:

Shafiq, Iqra;
Raza, Nadeem;
Dildar, Saba;
Bullo, Saifullah

Publication type:

Article

Salophen‐Type ONNO Donor Schiff Base and Its Mn(II), Fe(II), Ni(II), and Cu(II) Complexes: Synthesis, Characterization, Cytotoxic Activity, Quantum Chemical Calculation, and Molecular Modeling Investigation.

Published in:

Applied Organometallic Chemistry, 2025, v. 39, n. 7, p. 1, doi. 10.1002/aoc.70271

By:

Sogukomerogullari, Hatice Gamze;
Dede, Bülent;
Erbay, Bahar;
Sahin, Dicle;
Alhag, Sadeq K.;
Akkoc, Senem

Publication type:

Article

Influence of Solvent in Modulating Optoelectronic and Sensing Properties of Carbon Nanodots.

Published in:

Chemistry - An Asian Journal, 2025, v. 20, n. 12, p. 1, doi. 10.1002/asia.202401897

By:

Gopal, Ritu;
V, Anagha;
PB, Arya;
John, Deepthi;
Rajan, Vijisha K.;
Kizhakayil, Renuka Neeroli

Publication type:

Article

A machine learning assisted π-spacer selection of D- π-A type indaceno containing organic dyes with their highest possible HOMO energy.

Published in:

Optical & Quantum Electronics, 2025, v. 57, n. 6, p. 1, doi. 10.1007/s11082-025-08283-0

By:

Hassan, Abrar U.;
Sumrra, Sajjad H.;
Mohyuddin, Ayesha;
Güleryüz, Cihat;
Kyhoiesh, Hussein A. K.;
El Azab, Islam H.

Publication type:

Article

The Coordination of Lanthanide Atoms with Stone–Wales Defects on Graphene: A Cluster DFT Analysis Using ECP Pseudopotentials.

Published in:

Surfaces (2571-9637), 2025, v. 8, n. 2, p. 32, doi. 10.3390/surfaces8020032

By:

Basiuk, Vladimir A.;
Basiuk, Elena V.

Publication type:

Article

Green One-Step Synthesis and Characterization of Fluorescent Carbon Quantum Dots from PET Waste as a Dual-Mode Sensing Probe for Pd(II), Ciprofloxacin, and Fluoxetine via Fluorescence Quenching and Enhancement Mechanisms.

Published in:

Surfaces (2571-9637), 2025, v. 8, n. 2, p. 24, doi. 10.3390/surfaces8020024

By:

Enyoh, Christian Ebere;
Wang, Qingyue;
Wang, Weiqian;
Suzuki, Miho;
Masuda, Go;
Nakajima, Daisuke;
Lu, Senlin

Publication type:

Article

Studying the electronic characteristics and physisorption of OTS on the pure silver surfaces (Ag10), (Ag15) and (Ag18).

Published in:

University of Thi-Qar Journal of Science, 2023, v. 10, n. 2, p. 151, doi. 10.32792/utq/utjsci/v10i2.1123

By:

Thamer, Fatima;
alwan, Abbas Shwya;
Ahmed, Ali Ben

Publication type:

Article

Unveiling Palmitoyl Thymidine Derivatives as Antimicrobial/Antiviral Inhibitors: Synthesis, Molecular Docking, Dynamic Simulations, ADMET, and Assessment of Protein–Ligand Interactions.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 6, p. 806, doi. 10.3390/ph18060806

By:

Kawsar, Sarkar M. A.;
Al-mijalli, Samiah Hamad;
Bouzid, Gassoumi;
Abdallah, Emad M.;
Siddiquee, Noimul H.;
Hosen, Mohammed A.;
Horchani, Mabrouk;
Ghalla, Houcine;
B. Jannet, Hichem;
Fujii, Yuki;
Ozeki, Yasuhiro

Publication type:

Article

Singlet oxygen quenching activity of furan fatty acids: Kinetic and thermodynamics study.

Published in:

Journal of the American Oil Chemists' Society (JAOCS), 2023, v. 100, n. 6, p. 469, doi. 10.1002/aocs.12693

By:

Seki, Kensuke;
Okada, Youji

Publication type:

Article

Low Bandgap Organic Semiconductors for Photovoltaic Applications.

Published in:

International Journal of Nanoscience, 2024, v. 23, n. 5, p. 1, doi. 10.1142/S0219581X24300037

By:

Afaq, Adil;
Pathak, Dinesh;
Aamir, Muhammad;
Aziz, Shahid;
Butt, Zakia;
Akhtar, Javeed;
Akhtar, Tashfeen

Publication type:

Article

Study of the Interaction Between Reduced Graphene Oxide and NO2 Gas Molecules via Density Functional Theory (DFT).

Published in:

International Journal of Nanoscience, 2022, v. 21, n. 2, p. 1, doi. 10.1142/S0219581X22500090

By:

Abdulradha, Shaima K.;
Hussein, Mohammed T.;
Abdulsattar, Mudar Ahmed

Publication type:

Article

Electric Transport Properties of a Model Nanojunction "Graphene–Fullerene C60–Graphene".

Published in:

International Journal of Nanoscience, 2021, v. 20, n. 1, p. N.PAG, doi. 10.1142/S0219581X21500071

By:

Sergeyev, D.;
Ashikov, N.;
Zhanturina, N.

Publication type:

Article

Structural Origins for Tunable Open-Circuit Voltage in Ternary-Blend Organic Solar Cells.

Published in:

Advanced Functional Materials, 2015, v. 25, n. 34, p. 5557, doi. 10.1002/adfm.201502287

By:

Khlyabich, Petr P.;
Rudenko, Andrey E.;
Thompson, Barry C.;
Loo, Yueh‐Lin

Publication type:

Article

Does Excess Energy Assist Photogeneration in an Organic Low-Bandgap Solar Cell?

Published in:

Advanced Functional Materials, 2015, v. 25, n. 8, p. 1287, doi. 10.1002/adfm.201403784

By:

Hahn, Tobias;
Geiger, Johannes;
Blase, Xavier;
Duchemin, Ivan;
Niedzialek, Dorota;
Tscheuschner, Steffen;
Beljonne, David;
Bässler, Heinz;
Köhler, Anna

Publication type:

Article

Comparison of Two D−A Type Polymers with Each Being Fluorinated on D and A Unit for High Performance Solar Cells.

Published in:

Advanced Functional Materials, 2015, v. 25, n. 1, p. 120, doi. 10.1002/adfm.201402210

By:

Jo, Jea Woong;
Bae, Seunghwan;
Liu, Feng;
Russell, Thomas P.;
Jo, Won Ho

Publication type:

Article

Extremely Low Operating Voltage Green Phosphorescent Organic Light-Emitting Devices.

Published in:

Advanced Functional Materials, 2014, v. 23, n. 44, p. 5550, doi. 10.1002/adfm.201301069

By:

Sasabe, Hisahiro;
Nakanishi, Hiromi;
Watanabe, Yuichiro;
Yano, Shogo;
Hirasawa, Masakatsu;
Pu, Yong‐Jin;
Kido, Junji

Publication type:

Article

Effects of Fullerene Bisadduct Regioisomers on Photovoltaic Performance.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 1, p. 158, doi. 10.1002/adfm.201301411

By:

Meng, Xiangyue;
Zhao, Guangyao;
Xu, Qi;
Tan, Zhan'ao;
Zhang, Zhuxia;
Jiang, Li;
Shu, Chunying;
Wang, Chunru;
Li, Yongfang

Publication type:

Article

Role of redox-inactive metals in controlling the redox potential of heterometallic manganese–oxido clusters.

Published in:

Photosynthesis Research, 2021, v. 148, n. 3, p. 153, doi. 10.1007/s11120-021-00846-y

By:

Saito, Keisuke;
Nakagawa, Minesato;
Mandal, Manoj;
Ishikita, Hiroshi

Publication type:

Article

On a unified theory of acids and bases: Hasok Chang, Eric R. Scerri, modern theoretical chemistry, and the philosophy of chemistry.

Published in:

Foundations of Chemistry, 2023, v. 25, n. 2, p. 299, doi. 10.1007/s10698-022-09456-5

By:

Tantillo, Dean J.;
Seeman, Jeffrey I.

Publication type:

Article

Antiproliferative Activity and Molecular Docking of Some Pyrazole‐Based Quinazolinone, Benzimidazole, and Tetrazinethione Derivatives.

Published in:

Journal of Biochemical & Molecular Toxicology, 2025, v. 39, n. 1, p. 1, doi. 10.1002/jbt.70131

By:

Ramadan, Sayed K.;
Abd‐Rabboh, Hisham S. M.;
Abou‐Elmagd, Wael S. I.

Publication type:

Article

Photophysical and biological aspects of α, β‐unsaturated ketones: Experimental and in silico approach.

Published in:

Journal of Biochemical & Molecular Toxicology, 2023, v. 37, n. 10, p. 1, doi. 10.1002/jbt.23433

By:

Samreen, Hafiza Saba;
Hussain, Ajaz;
Yar, Muhammad;
Alshammari, Mohammed Battah;
Ayub, Khurshid;
Adeel, Muhammad;
Tariq, Muhammad;
Lateef, Mehreen;
Bakht, Mohammed Afroz;
Rasool, Faiz

Publication type:

Article

Metal Olefin Complexes: Revisiting the Dewar−Chatt−Duncanson Model and Deriving Reactivity Patterns from Carbon‐13 NMR Chemical Shift.

Published in:

Helvetica Chimica Acta, 2019, v. 102, n. 9, p. N.PAG, doi. 10.1002/hlca.201900151

By:

Gordon, Christopher P.;
Andersen, Richard A.;
Copéret, Christophe

Publication type:

Article

Expanding the carbo‐Benzene Chemical Space for Electron‐Accepting Ability: Trifluorotolyl/Tertiobutyl Substitution Balance.

Published in:

Helvetica Chimica Acta, 2019, v. 102, n. 5, p. N.PAG, doi. 10.1002/hlca.201900049

By:

Chammam, Marwa;
Caballero‐Quintana, Irving;
Barreiro‐Argüelles, Denisse;
Amargós‐Reyes, Olivia;
Aidibi, Youssef;
Kauffmann, Brice;
Duhayon, Carine;
Maldonado, José‐Luis;
Ramos‐Ortíz, Gabriel;
Maraval, Valérie;
Chauvin, Remi

Publication type:

Article

The interaction of metallic ions onto activated carbon surface using computational chemistry software.

Published in:

Adsorption Science & Technology, 2020, v. 38, n. 5/6, p. 191, doi. 10.1177/0263617420919234

By:

Paredes-Doig, AL;
Pinedo-Flores, A;
Aylas-Orejón, J;
Obregón-Valencia, D;
Sun Kou, MR

Publication type:

Article

Enhancement of Photocatalytic Activity for Hydrogen Production of Nano-TiO2 Using Ru(II)-Phenantroline Derivatives.

Published in:

Kinetics & Catalysis, 2024, v. 65, n. 4, p. 366, doi. 10.1134/S0023158424600044

By:

Zheng, Hui-Qin;
Wang, Jun;
Yin, Ming-Cai;
Fan, Yao-Ting

Publication type:

Article

In Silico Design of Novel Piperazine-Based mTORC1 Inhibitors Through DFT, QSAR and ADME Investigations.

Published in:

Biophysica, 2024, v. 4, n. 4, p. 517, doi. 10.3390/biophysica4040034

By:

Karim, El Mehdi;
Abchir, Oussama;
Nour, Hassan;
Daoui, Ossama;
El Khattabi, Souad;
Siddique, Farhan;
El Kouali, M'Hammed;
Talbi, Mohammed;
Errougui, Abdelkbir;
Chtita, Samir

Publication type:

Article

柔顺剂对织物防水性能的影响研究.

Published in:

Journal of Silk, 2025, v. 62, n. 5, p. 68, doi. 10.3969/j.issn.1001-7003.2025.05.008

By:

郑云龙;
徐丹丹;
董齐齐;
王梓霖;
刘建立

Publication type:

Article

Synthesis, Electronic, Dynamic Optical and Adsorption (Monte Carlo and Molecular Dynamics) Properties of Cadmium Picolinate Coordination Polymer-2 (Cp-2).

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 10, p. 1441, doi. 10.1142/S2737416525500310

By:

Olawale, Margaret D.;
Ojo, Nathanael D.;
Oyeneyin, Oluwatoba E.;
Adimula, Vincent O.;
Siyanbola, Tolutope O.

Publication type:

Article

Elucidating the Potential of Isatin Derivatives as Antimicrobial Agents: DFT Calculations and MD Simulations.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 10, p. 1347, doi. 10.1142/S2737416525500243

By:

Koyambo-Konzapa, Stève-Jonathan;
Mohamed, Dina E. M.;
Rady, Al-shimaa S. M.;
Sayed, Shaban R. M.;
El-Tayeb, Mohamed A.;
Sidhom, Peter A.;
Hegazy, Mohamed-Elamir F.;
Ibrahim, Mahmoud A. A.

Publication type:

Article

Enhancing Power Conversion Efficiency Above 17% Through End-group Engineering of thieno[3,2-b]thiophene and 2,4,6-triisopropylphenyl-based Nonfused-ring Electron Acceptors for Organic Photovoltaics: A DFT Insight.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 9, p. 1265, doi. 10.1142/S2737416525500206

By:

Farooq, Afsa;
Khan, Muhammad Usman;
Idrees, Munazza;
Abdelbacki, Ashraf M. M.;
Ibrahim, Mahmoud A. A.

Publication type:

Article

Structural Modification of BODIPY Molecules with Outstanding Photovoltaic Properties for Organic Solar Cells.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 7, p. 827, doi. 10.1142/S2737416524500868

By:

Iqbal, Malik Muhammad Asif;
Hussain, Riaz;
Hussain, Muzammil;
Hussain, Fakhar;
Ashraf, Waqar

Publication type:

Article

Design, Synthesis, Spectroscopic, Electronic, Biological and MTT Evaluations of Flavone Compound using Density Functional Theory.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 5, p. 621, doi. 10.1142/S2737416524500741

By:

Ragavan, Joseph Iruthayaraj;
Anbarasan, Ponnusamy Munusamy;
Arunkumar, Ammasi;
Siddiqui, Nasir A.;
Khan, Aslam

Publication type:

Article

Role of Near-IR Sensitive Asymmetric A–DA′D–π–A-type Non-Fullerene Acceptors for Efficient Organic Solar Cells: A Theoretical Insight.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 1, p. 103, doi. 10.1142/S2737416524500546

By:

Adnan, Muhammad;
Munir, Iqra;
Hussain, Riaz;
Irshad, Zobia;
Siddique, Sabir Ali;
Darwish, Hany W.

Publication type:

Article

Molecular Interactions Between Hexanal Schiff Bases and Boron Nanocages: A DFT Approach.

Published in:

Journal of Computational Biophysics & Chemistry, 2024, v. 23, n. 8, p. 983, doi. 10.1142/S2737416524500169

By:

Surendar, P.;
Jesudoss, S. K.;
Raja, C.;
Rajimon, K. J.;
Thomas, Renjith;
Pooventhiran, T.

Publication type:

Article

In Silico Studies of (Z)-3-(2-Chloro-4-Nitrophenyl)-5-(4-Nitrobenzylidene)-2-Thioxothiazolidin-4-One Derivatives as PPAR-γ Agonist: Design, Molecular Docking, MM-GBSA Assay, Toxicity Predictions, DFT Calculations and MD Simulation Studies.

Published in:

Journal of Computational Biophysics & Chemistry, 2024, v. 23, n. 1, p. 117, doi. 10.1142/S2737416523500540

By:

Srinivasa, Mahendra Gowdru;
Shivakumar;
Kumar, D. Udaya;
Mehta, Chetan Hasmukh;
Nayak, Usha Yogendra;
Revanasiddappa, B. C.

Publication type:

Article

Towards Development of High-Performance Perovskite Solar Cells Based on Pyrrole Materials for Hole Transport Layer by Using Computational Approach.

Published in:

Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 8, p. 1097, doi. 10.1142/S2737416523420127

By:

Rafiq, Mahira;
Mahr, Muhammad Shabir;
Imran, Rida;
Shaban, Mohamed;
Al-Saeedi, Sameerah I.;
Hasanin, Tamer H. A.;
Salim, Maham;
Ibrahim, Mahmoud A. A.

Publication type:

Article

An Approach Towards Low Energy Loss by End-capped Modification of A2–D–A1–D–A2-type Molecules for Tuning the Photovoltaic Properties of Organic Solar Cells.

Published in:

Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 8, p. 1013, doi. 10.1142/S2737416523420085

By:

Ali, Ramsha;
Nadeem, Sidra;
Khera, Rasheed Ahmad;
AlObaid, Abeer A.;
Warad, Ismail;
Ibrahim, Mahmoud A. A.;
Waqas, Muhammad

Publication type:

Article

Fine-Tuning of the Electronic and Optical Properties of Dodecabenzocoronene through Boron and Nitrogen Doping: A DFT Insight.

Published in:

Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 8, p. 965, doi. 10.1142/S273741652342005X

By:

Sarfaraz, Sehrish;
Lakhani, Ahmed;
Hussain, Riaz;
Ayub, Khurshid

Publication type:

Article

A DFT Study on the Impact of Saturated and Conjugated Side Chains on the Optoelectronic Performance of Y-series Nonfullerene Acceptors.

Published in:

Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 8, p. 947, doi. 10.1142/S2737416523420048

By:

Kalsoom, Fareeda;
Farooq, Umar;
Salman, M.;
Hussain, Riaz

Publication type:

Article

Role of Aromatic Heterocyclic Core-Based Materials as Donors for Organic and as Hole-Transporting Materials for Perovskites Solar cells.

Published in:

Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 8, p. 897, doi. 10.1142/S2737416523420012

By:

Adnan, Muhammad;
Fatima, Qandeel;
Irshad, Zobia;
Hussain, Riaz;
Yaqoob, Junaid;
Khan, Muhammad Usman;
Ansari, Nooruddin;
Siddique, Sabir Ali;
Lim, Jongchul

Publication type:

Article

Modeling of Conjugated Core-Based Non-Fullerene Acceptor Materials for Organic Photovoltaic Applications.

Published in:

Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 6, p. 725, doi. 10.1142/S2737416523500370

By:

Adnan, Muhammad;
Faisal, Muhammad;
Hussain, Riaz;
Usman Khan, Muhammad;
Yaqoob, Junaid;
Hussain, Fakhar;
Siddique, Sabir Ali;
Farooq, Umar;
Cho, Churl-Hee;
Lim, Jongchul

Publication type:

Article