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Alkali and Transition Metal Doped 15-crown-5 with Enhanced Non-linear Optical Response: A DFT Study 碱和过渡金属掺杂15-冠-5增强非线性光学响应的DFT研究
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2022-11-18 DOI: 10.1142/s2737416523500096
Naima Rafique, Hillia Fatima, Muhammad Ans, K. Ayub, J. Iqbal
{"title":"Alkali and Transition Metal Doped 15-crown-5 with Enhanced Non-linear Optical Response: A DFT Study","authors":"Naima Rafique, Hillia Fatima, Muhammad Ans, K. Ayub, J. Iqbal","doi":"10.1142/s2737416523500096","DOIUrl":"https://doi.org/10.1142/s2737416523500096","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44824234","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}
引用次数: 0
Designing of Un-Fused Electron Acceptors with Enhanced Power Conversion Efficiency by Introducing Unique S–O Noncovalent Interaction 通过引入独特的S-O非共价相互作用来设计具有提高功率转换效率的非融合电子受体
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2022-11-14 DOI: 10.1142/s2737416523500035
Muhammad Shahzeb Khan, Hameed ul Haq, S. Ullah, S. E. Z. Syeda, Muhammad Arshad, Bushra Nasrullah
{"title":"Designing of Un-Fused Electron Acceptors with Enhanced Power Conversion Efficiency by Introducing Unique S–O Noncovalent Interaction","authors":"Muhammad Shahzeb Khan, Hameed ul Haq, S. Ullah, S. E. Z. Syeda, Muhammad Arshad, Bushra Nasrullah","doi":"10.1142/s2737416523500035","DOIUrl":"https://doi.org/10.1142/s2737416523500035","url":null,"abstract":"Terminal units’ modification is an effective strategy for designing efficient un-fused nonfullerene acceptors (UF-NFAs) with enhanced power conversion efficiency (PCE). Nowadays, researchers are focused on designing new UF-NFAs that enhance the PCE of organic solar cells. In this line, efforts are being made to design new UF-NFAs for possible application on organic solar cells (OSCs). By doing terminal unit modification of the Cl-4F molecule, we have designed a new series of UF-NFA (ETPJ-1–ETPJ-4). Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) at the B3LYP/6-311G([Formula: see text]) level have been employed for the computation of various geometric and photovoltaic aspects. Energies of highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) with their band gap suggested that ETPJ-1–ETPJ-4 are effective contributors to the design of the efficient active layer of OSCs. Red-shift (near IR) in the absorption spectrum with easy excitation of exciton has been noted in ETPJ-1–ETPJ-4. Enhanced open circuit voltage with high fill factor percentage (FF%) was also noted for designed systems. Further, the PCE values of the ETPJ-1–ETPJ-4 are better than the reference molecule. So, we recommended a novel kind of unfused nonfullerene acceptors (NFAs) with unique S–O noncovalent interaction for possible application in OSCs.","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44727030","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}
引用次数: 1
Designing superalkali metals doped sumanene based highly efficient nonlinear optical materials for cutting-edge optoelectronic applications 设计用于尖端光电子应用的超碱金属掺杂sumane基高效非线性光学材料
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2022-10-06 DOI: 10.1142/s2737416523500047
Azka Asif, Ghulam Mustafa, Junaid Yaqoob, Muhammad Usman Khan, Mohammed A. Assiri, Muhammad Imran
{"title":"Designing superalkali metals doped sumanene based highly efficient nonlinear optical materials for cutting-edge optoelectronic applications","authors":"Azka Asif, Ghulam Mustafa, Junaid Yaqoob, Muhammad Usman Khan, Mohammed A. Assiri, Muhammad Imran","doi":"10.1142/s2737416523500047","DOIUrl":"https://doi.org/10.1142/s2737416523500047","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48423108","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}
引用次数: 1
Numerical investigation of irreversibility in bioconvective flow of Sisko nanofluid with Arrhenius energy 具有阿伦尼乌斯能的Sisko纳米流体生物对流不可逆性的数值研究
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2022-10-05 DOI: 10.1142/s2737416523400057
M. Saleem, F. Haq, A. Ullah, M. Rahman, O. Bafakeeh
{"title":"Numerical investigation of irreversibility in bioconvective flow of Sisko nanofluid with Arrhenius energy","authors":"M. Saleem, F. Haq, A. Ullah, M. Rahman, O. Bafakeeh","doi":"10.1142/s2737416523400057","DOIUrl":"https://doi.org/10.1142/s2737416523400057","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48077772","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}
引用次数: 0
Discovery of novel and potent inhibitors against mutational variants of IDH1 protein for glioma therapy: A Fragment-based approach 发现针对胶质瘤治疗中IDH1蛋白突变变体的新型有效抑制剂:基于片段的方法
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2022-09-23 DOI: 10.1142/s2737416523500023
P. Murali, Ramanathan Karuppasamy
{"title":"Discovery of novel and potent inhibitors against mutational variants of IDH1 protein for glioma therapy: A Fragment-based approach","authors":"P. Murali, Ramanathan Karuppasamy","doi":"10.1142/s2737416523500023","DOIUrl":"https://doi.org/10.1142/s2737416523500023","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42772272","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}
引用次数: 0
BuDb: A Curated Drug Discovery Database for Buruli Ulcer BuDb：布鲁里溃疡的治愈药物发现数据库
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2022-09-09 DOI: 10.1142/s2737416523500011
S. Kwofie, Daniel Tweneboah Anyimadu, Solomon Aryee, Blessing Asare, Natalie Kokroko, Jeffrey A. Owusu, Afutu Baron, O. Agyapong, L. Mosi, Edwin Kyei-Baffour, Kweku S. Enninful, Clement Agoni, Michael D. Wilson
{"title":"BuDb: A Curated Drug Discovery Database for Buruli Ulcer","authors":"S. Kwofie, Daniel Tweneboah Anyimadu, Solomon Aryee, Blessing Asare, Natalie Kokroko, Jeffrey A. Owusu, Afutu Baron, O. Agyapong, L. Mosi, Edwin Kyei-Baffour, Kweku S. Enninful, Clement Agoni, Michael D. Wilson","doi":"10.1142/s2737416523500011","DOIUrl":"https://doi.org/10.1142/s2737416523500011","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43043110","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}
引用次数: 1
In silico high throughput screening of ZINC database of natural compounds to identify novel histone deacetylase inhibitors 天然化合物ZINC数据库的计算机高通量筛选以鉴定新的组蛋白脱乙酰酶抑制剂
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2022-09-09 DOI: 10.1142/s2737416522500466
F. Olawale, Opeyemi Iwaloye, I. Folorunso, S. Shityakov
{"title":"In silico high throughput screening of ZINC database of natural compounds to identify novel histone deacetylase inhibitors","authors":"F. Olawale, Opeyemi Iwaloye, I. Folorunso, S. Shityakov","doi":"10.1142/s2737416522500466","DOIUrl":"https://doi.org/10.1142/s2737416522500466","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46858333","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}
引用次数: 2
Study of kerosene-Gold-DNA nanoparticles in a magnetized radiative Poiseuille flow with thermo-diffusion impact 热扩散冲击磁化辐射Poiseuille流中煤油金DNA纳米粒子的研究
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2022-09-09 DOI: 10.1142/s2737416523400045
S. Mishra, P. Pattnaik, S. Baag, M. M. Bhatti
{"title":"Study of kerosene-Gold-DNA nanoparticles in a magnetized radiative Poiseuille flow with thermo-diffusion impact","authors":"S. Mishra, P. Pattnaik, S. Baag, M. M. Bhatti","doi":"10.1142/s2737416523400045","DOIUrl":"https://doi.org/10.1142/s2737416523400045","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46184304","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}
引用次数: 1
Modeling of Mg12O11-X (X = B, N, P, and S) nanostructured materials as sensors for melamine (C3H6N6) Mg12O11-X (X = B, N, P, S)纳米结构材料作为三聚氰胺(C3H6N6)传感器的建模
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2022-08-26 DOI: 10.1142/s2737416522500454
H. Louis, Esther U. Udoh, Ismail O. Amodu, Ernest E. Ekereke, Bartholomew B. Isang, I. B. Onyebuenyi, Adedapo S. Adeyinka
{"title":"Modeling of Mg12O11-X (X = B, N, P, and S) nanostructured materials as sensors for melamine (C3H6N6)","authors":"H. Louis, Esther U. Udoh, Ismail O. Amodu, Ernest E. Ekereke, Bartholomew B. Isang, I. B. Onyebuenyi, Adedapo S. Adeyinka","doi":"10.1142/s2737416522500454","DOIUrl":"https://doi.org/10.1142/s2737416522500454","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45926430","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}
引用次数: 11
A Training Exoskeleton for rehabilitation in Upper Extremity for Stroke Patients 脑卒中患者上肢康复训练外骨骼
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2022-08-19 DOI: 10.1142/s2737416523400033
Sohaib Faiz, Asim Waris, Shafaq Mushtaq, N. B. Khan, Mohammed A Jameel, A. Galal
{"title":"A Training Exoskeleton for rehabilitation in Upper Extremity for Stroke Patients","authors":"Sohaib Faiz, Asim Waris, Shafaq Mushtaq, N. B. Khan, Mohammed A Jameel, A. Galal","doi":"10.1142/s2737416523400033","DOIUrl":"https://doi.org/10.1142/s2737416523400033","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42014343","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}
引用次数: 0
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