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在“Elsevier电子期刊”中，命中：174条，耗时：0.0779595 秒

在所有数据库中总计命中：3,932条

1.Spectroscopic, calorimetric, cyclic voltammetric and molecular modeling studies of new methylene blue-polyadenylic acid interaction and comparison to thionine and toluidine blue O: Understanding self-structure formation by planar dyes

作者：Puja Paul^a ; ^b ; Soumya Sundar Mati^b ; ¹ ; Subhash Chandra Bhattacharya^b ; Gopinatha Suresh Kumar^a ; ^{gskumar@iicb.res.in" class="auth_mail" title="E-mail the corresponding author} ; ^{gsk.iicb@gmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Phenothiazinium dyes ; Poly(A) ; Thermodynamics ; Self-structure ; Modeling

刊名：Dyes and Pigments

出版年：2017

2.A comparison of interatomic potentials for modeling tungsten nanocluster structures

作者：Jiannan Hao ; Xiaolin Shu ; ^{shuxlin@buaa.edu.cn} ; Shuo Jin ; Xuesong Zhang ; Ying Zhang ; Guang-Hong Lu

关键词：Nanocluster ; Tungsten ; Interatomic potential ; Molecular dynamics

刊名：Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

出版年：2017

3.First-principles calculations and thermodynamic modeling of the S-Se system and implications for chalcogenide alloys

作者：Pin-Wen Guan^a ; ^{pxg928@psu.edu} ; Shun-Li Shang^a ; Greta Lindwall^a ; ¹ ; Tim Anderson^b ; Zi-Kui Liu^a

关键词：First principles ; Thermodynamics ; Chalcogenide alloys ; Theory ; Molecular crystal

刊名：Journal of Alloys and Compounds

出版年：2017

4.Spectroscopic study on the binding of chelerythrine with duplex poly (rA): A model of RNA intercalation

作者：Ankur Bikash Pradhan ^{ankurpradhan727@gmail.com} ; Sutanwi Bhuiya ^{s.bhuiya12@gmail.com} ; Lucy Haque ^{lucy.haque@gmail.com} ; Suman Das ; ^{sumandas10@yahoo.com}

关键词：Double stranded poly (rA) ; Intercalation ; Thermodynamics & molecular modeling study

刊名：International Journal of Biological Macromolecules

出版年：2017

5.Structure-solubility relationships and thermodynamic aspects of solubility of some flavonoids in the solvents modeling biological media

作者：Huijie Zhang^a ; Meng Wang^b ; Lina Chen^a ; Yanan Liu^a ; Han Liu^a ; Hongna Huo^a ; Lili Sun^a ; Xiaoliang Ren^a ; ^{renxiaoliang@tjutcm.edu.cn} ; Yanru Deng^a ; Aidi Qi^a

关键词：Flavonoids ; Solubility ; Apelblat equation ; Thermodynamics ; Structure-solubility relationships

刊名：Journal of Molecular Liquids

出版年：2017

6.Molecular uptake of congo red dye from water on iron composite nano particles

作者：Imran Ali^a ; ^{drimran.chiral@gmail.com} ; ^{drimran_ali@yahoo.com} ; Zeid A. AL-Othman^b ; Abdulrahman Alwarthan^b

关键词：Molecular uptake ; Congo red dye ; Kinetics ; Thermodynamics ; Modeling

刊名：Journal of Molecular Liquids

出版年：2016

7.Separation of 2,4,6-trinitrophenol from aqueous solution by liquid-liquid extraction method: Equilibrium, kinetics, thermodynamics and molecular dynamic simulation

作者：Hasan Uslu^a ; ^c ; ^e ; ^{hasanuslu@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Dipaloy Datta^b ; Dheiver Santos^d ; Hisham S. Bamufleh^c ; Cuma Bayat^e

关键词：Picric acid ; Extraction ; Equilibrium ; Kinetics ; Thermodynamics ; Molecular modeling

刊名：Chemical Engineering Journal

出版年：2016

8.Single-ion hydration thermodynamics from clusters to bulk solutions: Recent insights from molecular modeling

作者：Lukas Vlcek^a ; ^b ; ^{vlcekl1@ornl.gov" class="auth_mail" title="E-mail the corresponding author} ; Ariel A. Chialvo^a

关键词：Single-ion hydration ; Molecular modeling ; Extrathermodynamic assumption ; Cluster ion ; Surface potential

刊名：Fluid Phase Equilibria

出版年：2016

9.Molecular thermodynamics for food science and engineering

作者：Phuong-Mai Nguyen^a ; Wafa Guiga^a ; ^b ; Olivier Vitrac^a ; ^{olivier.vitrac@agroparistech.fr" class="auth_mail" title="E-mail the corresponding author}

关键词：Thermodynamics ; Molecular modeling ; Chemical potentials ; Polymer ; Solutes

刊名：Food Research International

出版年：2016

10.Predicting unfolding thermodynamics and stable intermediates for alanine-rich helical peptides with the aid of coarse-grained molecular simulation

作者：Cesar Calero-Rubio^a ; ¹ ; Bradford Paik^b ; ¹ ; Xinqiao Jia^b ; Kristi L. Kiick^b ; ^{kiick@udel.edu" class="auth_mail" title="E-mail the corresponding author} ; Christopher J. Roberts^a ; ^{cjr@udel.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：Coarse-grained modeling ; Protein unfolding ; Helical peptides ; Molecular dynamics ; Replica exchange ; Conformational stability

刊名：Biophysical Chemistry

出版年：2016

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