Pub Date : 2023-08-25DOI: 10.1142/s2737416523500503
J. S. Al‐Otaibi, Y. Mary, Y. Mary, N. Acharjee, A. Al‐Saadi, M. Gamberini
{"title":"Influence of pyramidal M20 (M=Cu, Ag, Au) clusters on SERS and non-covalent interactions towards tuberculosis drug Pretomanid (PTD): DFT study","authors":"J. S. Al‐Otaibi, Y. Mary, Y. Mary, N. Acharjee, A. Al‐Saadi, M. Gamberini","doi":"10.1142/s2737416523500503","DOIUrl":"https://doi.org/10.1142/s2737416523500503","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47504930","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-08-25DOI: 10.1142/s2737416523420127
M. Rafiq, M. S. Mahr, Rida Imran, M. Shaban, Sameerah I. Al-Saeedi, Tamer H. A. Hasanin, Maham Salim, Mahmoud A. A. Ibrahim
{"title":"Towards Development of High-performance Perovskite Solar cells based on Pyrrole Materials for Hole Transport Layer by using Computational Approach","authors":"M. Rafiq, M. S. Mahr, Rida Imran, M. Shaban, Sameerah I. Al-Saeedi, Tamer H. A. Hasanin, Maham Salim, Mahmoud A. A. Ibrahim","doi":"10.1142/s2737416523420127","DOIUrl":"https://doi.org/10.1142/s2737416523420127","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49457421","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-08-18DOI: 10.1142/s2737416523420097
Ayesha Idrees, Ateeq-ur-Rehman, Muhammad Waqas, M. Shaban, Sameerah I. Al-Saeedi, Naifa S. Alatawi, Mahmoud A. A. Ibrahim, Tamer H. A. Hasanin, N. Hadia, R. Khera
{"title":"Strategies towards end-group engineering of chrysene core based non-fullerene acceptors for high performance organic solar cells: A DFT study","authors":"Ayesha Idrees, Ateeq-ur-Rehman, Muhammad Waqas, M. Shaban, Sameerah I. Al-Saeedi, Naifa S. Alatawi, Mahmoud A. A. Ibrahim, Tamer H. A. Hasanin, N. Hadia, R. Khera","doi":"10.1142/s2737416523420097","DOIUrl":"https://doi.org/10.1142/s2737416523420097","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45469822","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-08-18DOI: 10.1142/s2737416523410028
M. Vijayalakshmi, Velmurugan Sundarapandian, Velayutham Siva Bharathi, P. Pavadai, K. Sundar, Selvaraj Kunjiappan, Sureshbabu Ram Kumar Pandian
{"title":"Graph theoretical network analysis and pharmacoinformatics-based investigation of bioactive compounds from Semecarpus anacardium Linn. for Alzheimer's disease","authors":"M. Vijayalakshmi, Velmurugan Sundarapandian, Velayutham Siva Bharathi, P. Pavadai, K. Sundar, Selvaraj Kunjiappan, Sureshbabu Ram Kumar Pandian","doi":"10.1142/s2737416523410028","DOIUrl":"https://doi.org/10.1142/s2737416523410028","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47632007","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-08-18DOI: 10.1142/s2737416523500497
Sen Zhang, Yuhang Zhao, Zewen Chang
{"title":"Insights into molecular mechanism of nicotine addiction based on network pharmacology and molecular docking strategy","authors":"Sen Zhang, Yuhang Zhao, Zewen Chang","doi":"10.1142/s2737416523500497","DOIUrl":"https://doi.org/10.1142/s2737416523500497","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46807582","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-08-18DOI: 10.1142/s2737416523420103
Furkan Ozen
{"title":"Synthesis, Characterization and Calculations of Linear and Nonlinear Optical Properties of Acrylonitrile Substituted Spirocyclotriphosphazene Derivatives","authors":"Furkan Ozen","doi":"10.1142/s2737416523420103","DOIUrl":"https://doi.org/10.1142/s2737416523420103","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46789517","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-08-10DOI: 10.1142/s2737416523420073
F. Mebarek‐Oudina, G. Dharmaiah, K. Balamurugan, A. I. Ismail, Hemlata Saxena
{"title":"The role of Quadratic-linearly Radiating Heat Source with Carreau Nanofluid and Exponential Space Dependent Past a Cone and a Wedge: A Medical Engineering Application and Renewable Energy","authors":"F. Mebarek‐Oudina, G. Dharmaiah, K. Balamurugan, A. I. Ismail, Hemlata Saxena","doi":"10.1142/s2737416523420073","DOIUrl":"https://doi.org/10.1142/s2737416523420073","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44357920","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-08-10DOI: 10.1142/s2737416523500473
S. Reddy, Gunisetty Ramasekhar, S. Suneetha, Shaik Jakeer
{"title":"Entropy generation analysis on MHD of Ag+Cu/Blood tangent hyperbolic hybrid nanofluid flow over a porous plate","authors":"S. Reddy, Gunisetty Ramasekhar, S. Suneetha, Shaik Jakeer","doi":"10.1142/s2737416523500473","DOIUrl":"https://doi.org/10.1142/s2737416523500473","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48841644","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-08-10DOI: 10.1142/s2737416523420085
Ramsha Ali, Sidra Nadeem, R. Khera, A. AlObaid, I. Warad, Mahmoud A. A. Ibrahim, Muhammad Waqas
{"title":"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","authors":"Ramsha Ali, Sidra Nadeem, R. Khera, A. AlObaid, I. Warad, Mahmoud A. A. Ibrahim, Muhammad Waqas","doi":"10.1142/s2737416523420085","DOIUrl":"https://doi.org/10.1142/s2737416523420085","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43240440","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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