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Membrane interactions and pore stability of aurein 1.2 and LLAA in single- and multi-peptide systems revealed by coarse-grained molecular dynamics simulations
作者Roshanak Ansarihaghi
作者单位1. Department of Biological Sciences, Department of Biophysics, Institute for Advanced Studies in Basic Sciences, Zanjan, Iran; 2. Department of Biophysics, Institute of Biochemistry and Biophysics, University of Tehran, Tehran, Iran
First-principles study on the structure, hydrogen storage, and physical properties of perovskite hydrides X 2 YH 6 (X = Mg, Ca, Sr, Ba) for hydrogen storage applications
作者Hao-Yi Xu; Hai-Jun Hou; Hong-Li Guo; Shun-Ru Zhang
作者单位1. School of Materials Engineering, Yancheng Institute of Technology, Yancheng, China; 2. College of Electronic and Information Engineering, Yangtze Normal University, Chongqing, China; 3. Department of Optoelectronics, Huaihua University, Huaihua, China
Effect of defects on fracture and mechanical properties in Cu/Zr nanolayers
作者Hong-Anh Nguyen; Hoang-Giang Nguyen; Chung-Hao Hsu; Te-Hua Fang
作者单位1. Department of Mechanical Engineering, National Kaohsiung University of Science and Technology, Kaohsiung, Taiwan; 2. Faculty of Technology, Dong Nai Technology University, Dong Nai, Vietnam; 3. Department of Marine Engineering, National Kaohsiung University of Science and Technology, Kaohsiung, Taiwan; 4. Faculty of Engineering, Kien Giang University, Kien Giang, Vietnam; 5. Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, Kaohsiung City, Taiwan
Insights into the structural dynamics and free energy landscapes of Danio rerio RAB1A and RAB1B: a comparative molecular dynamics simulation approach
作者Bengü Sema Mutafoğlu; Özkan Danış; Özal Mutlu
作者单位1. Chemistry Department, Faculty of Science, Marmara University, Istanbul, Türkiye; 2. Biology Department, Faculty of Science, Marmara University, Istanbul, Türkiye
Unveiling the effects of tautomerism, pH, and solvation on the UV/Vis spectrum of sulfapyridine: a joint theoretical and experimental study
作者José L. F. Santos; Lorena C. P. Sales; Fernanda L. Souza; Gabriel L. C. de Souza; Adrian E. Roitberg; Roberto L. A. Haiduke
作者单位1. Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, São Carlos, Brazil; 2. Department of Chemistry, University of Florida, Gainesville, USA; 3. Centro de Ciências da Natureza, Universidade Federal de São Carlos, Buri, Brazil
Molecular dynamics simulation of perfluorohexanone-based synergistic gas mixtures and mechanistic prediction of hydrogen fluoride formation pathways
作者Yinjiao Su; Bin Zheng; Dezheng Wang; Yinghui Li; Fei Wang
作者单位1. Department of Fire Protection Engineering, China Fire and Rescue Institute, Beijing, PR China; 2. Inner Mongolia Research Institute, China University of Mining and Technology (Beijing), Ordos, PR China; 3. School of Emergency Management and Safety Engineering, China University of Mining and Technology (Beijing), Beijing, PR China; 4. Zhejiang Research Institute of Chemical Industry Co. Ltd., Hangzhou, PR China
Revisiting chemical kinetics for H + CH 4 → H 2 + CH 3 using variational transition state theory: comparison with global dynamics calculations
作者Edson F. V. de Carvalho; Marcelo A. P. Pontes; Luiz F. A. Ferrão; Francisco B. C. Machado; Orlando Roberto-Neto
作者单位1. Coordenação Do Curso de Licenciatura Em Física, Universidade Federal Do Maranhão, São Luís, Brazil; 2. Departamento de Engenharia, Faculdade Anhanguera de Jacareí, Jacareí, Brazil; 3. Departamento de Química, Instituto Tecnológico da Aeronáutica, São José Dos Campos, Brazil; 4. Laboratório de Computação Científica Avançada e Modelamento (Lab – CCAM), Instituto Tecnológico da Aeronáutica, São José Dos Campos, Brazil; 5. Divisão de Aerotermodinâmica E Hipersônica, Instituto de Estudos Avançados, São José Dos Campos, Brazil
Molecular modeling design of antitrypanosomal pyrazolone derivatives targeting Chagas disease: QSAR, docking, molecular dynamics and free energy calculations
作者Karen Karla F. Sousa; Ana Beatriz S. Barbosa; Fábio José B. Cardoso; José Rogério A. Silva; Fábio A. Molfetta
作者单位1. Laboratório de Modelagem Molecular, Instituto de Ciências Exatas e Naturais, Universidade Federal do Pará, Belém, Brazil; 2. Laboratory of Computer Modeling of Molecular Biosystems (CompMBio), Federal University of Pará, Belém, Brazil; 3. Catalysis and Peptide Research Unit, University of KwaZulu-Natal, Durban, South Africa
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