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Intensive Static Quantum Chemistry and AIMD Theoretical Investigations of Molecular Stacking and Charge‐Transfer Mechanisms in PM6 : PY ‐X Organic Solar Cells
作者Abdelghani Adda; Roquiya Nour El Houda Zorgani; Mohammed Aymen Zorgani; Abdelmalik Seddiki; Abbes Djelaili; Moussa Sehailia; Abdelghani Mohamed Krallafa
作者单位1. Laboratoire de Chimie Physique Macromoléculaire L.C.P.M Université Oran1 Ahmed Ben Bella Oran Algeria; 2. Centre de Recherche Scientifique et Technique en Analyses Physico‐Chimiques (CRAPC) Tipasa Algeria; 3. Centre for Research in Nanoscience and Nanotechnology (CRNN) Abdelhafid Ihaddadene Scientific and Technological Hub Algiers Algeria; 4. SirMa CNRS UMR 7369, MEDyC University of Reims Champagne‐Ardenne Reims France
Tunable Electronic and Optical Properties of LiN 1 − x P x Mg Half‐Heusler Phases for Advanced Optoelectronic Applications
作者Iqra Qasim; Beriham Basha; Farah Andleeb; Talal M. Althagafi; M. S. Al‐Buriahi; Memoona Mehmood; Muhammad Nasir Rasul
作者单位1. Department of Physics The Islamia Univeristy of Bahawalpur Bahawalnagar Pakistan; 2. Department of Physics, College of Science Princess Nourah bint Abdulrahman University Riyadh Saudi Arabia; 3. Department of Physics Govt. Sadiq College Women University Bahawalpur Punjab Pakistan; 4. Department of Physics, College of Science Taif University Taif Saudi Arabia; 5. Department of Physics Sakarya University Serdivan Turkey
Substituent‐Driven Modulation of Electronic Properties in Acrylonitrile Derivatives: A Combined Study on NLO Response and DNA ‐Binding Affinity via ECT Analysis
作者Furkan Özen; Bayram Gündüz; Günseli Turgut Cin; Leyla Babali Özen; Öner Ekici
作者单位1. Department of Mathematics and Science, Faculty of Education Akdeniz University Antalya Türkiye; 2. Department of Engineering Basic Sciences, Faculty of Engineering and Natural Sciences Malatya Turgut Özal University Malatya Türkiye; 3. Department of Chemistry, Faculty of Science Akdeniz University Antalya Türkiye; 4. Department of Chemistry, Faculty of Science Fırat University Elazığ Türkiye; 5. Department of Pharmacy Services, Durağan Vocational School Sinop University Sinop Türkiye
D‐Carbazole‐A Compounds: Modulation of Second‐Order Nonlinear Optical Properties by Substituent Types and Positional Isomerism
作者Jin‐Zhe Zhang; Sarula Jin; Feng‐Yang Bai; Li‐Hui Wang; Jin‐Ting Ye
作者单位1. College of Chemistry and Materials Science Inner Mongolia Minzu University Tongliao China; 2. Institute of Catalysis for Energy and Environment, College of Chemistry and Chemical Engineering Shenyang Normal University Shenyang China; 3. Inner Mongolia Key Laboratory for the Natural Products Chemistry and Functional Molecular Synthesis Tongliao China
Isopropenylation of Methanol in KOH ·0. 5H 2 O / NMP and KOH / DMSO Superbasic Media: A Comparative Quantum Chemical Study of the Reaction Mechanism
作者Yuliya A. Orlyuk; Alexander S. Bobkov; Nikita V. Teplyashin; Nadezhda M. Vitkovskaya
作者单位1. Laboratory of Quantum Chemical Modeling of Molecular Systems Irkutsk State University Irkutsk Russian Federation; 2. A.E. Favorsky Irkutsk Institute of Chemistry Siberian Branch of the Russian Academy of Sciences Irkutsk Russian Federation
Global Diabatic Potential Energy Surfaces of the CH 2 ( 1 A ′ ) System and Dynamics Studies for the C( 1 D ) + D 2 ( v = 0, j = 0) Reaction
作者Wei Zhang; Yuzhen Dong; Di He
作者单位1. Shandong Engineering Research Center of Green and High‐Value Marine Fine Chemical, College of Chemical Engineering and Environment Weifang University of Science and Technology Shouguang China
Strain‐Mediated Electronic Structure Reconstruction of Frenkel Defects in Monolayer MoSe 2 : A First‐Principles Study
作者Xinyi Lu; Jinying Li; Li Wang; Chunwei Yang
作者单位1. Key Laboratory of Emerging Contaminants Identification and Control, Department of Science and Technology of Jilin Province Jilin Normal University Siping Jilin Province China; 2. Key Laboratory of Environmental Materials and Pollution Control, the Education Department of Jilin Province College of Engineering, Jilin Normal University Siping Jilin Province China; 3. College of Physics, Jilin Normal University Siping Jilin Province China
Effect of Chalcogen Atoms (S, Se, Te) in Pincer Ligand to Tune the Activation Barrier for H 2 Elimination in Water Splitting
作者Nahum Ramirez Pineda; Ana Julia Z. Londero; Paulo C. Piquini; Luis Sanhueza
作者单位1. Departamento de Ciencias Biológicas y Químicas, Facultad de Recursos Naturales Universidad Católica de Temuco Temuco Chile; 2. Núcleo de Investigación en Bioproductos y Materiales Avanzados (BioMA) Universidad Católica de Temuco Temuco Chile; 3. Department of Chemistry, Natural and Exact Sciences Centre Federal University of Santa Maria Santa Maria Brazil; 4. Departamento de Física Universidade Federal de Santa Maria – UFSM Santa Maria Rio Grande do Sul Brazil
First‐Principles Insights into Asymmetric Surface Reactivity of Janus WSTe Monolayers
作者Jinying Li; Yifan Wang; He Liu; Chunwei Yang
作者单位1. College of Physics Jilin Normal University Siping Jilin China; 2. Key Laboratory of Environmental Materials and Pollution Control, the Education Department of Jilin Province, College of Engineering Jilin Normal University Siping Jilin China; 3. Key Laboratory of Emerging Contaminants Identification and Control, Department of Science and Technology of Jilin Province Jilin Normal University Siping Jilin China
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