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在“Elsevier电子期刊”中，命中：1,273条，耗时：0.042953 秒

在所有数据库中总计命中：2,922条

1.Fe³⁺ doping promoted N₂ photofixation ability of honeycombed graphitic carbon nitride: The experimental and density functional theory simulation analysis

作者：Shaozheng Hu^a ; Xin Chen^a ; Qiang Li^a ; Fayun Li^a ; Zhiping Fan^a ; Hui Wang^a ; Yanjuan Wang^a ; Binghui Zheng^c ; Guang Wu^b ; ^{guangw001@163.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Graphitic carbon nitride ; Honeycomb structure ; Nitrogen photofixation ; Fe3+ doping ; DFT simulation

刊名：Applied Catalysis B: Environmental

出版年：2017

2.Spectroscopic characterization of 1-[3-(1H-imidazol-1-yl)propyl]-3-phenylthiourea and assessment of reactive and optoelectronic properties employing DFT calculations and molecular dynamics simulations

作者：Javeed Ahmad War^a ; K. Jalaja^b ; ^c ; Y. Sheena Mary^d ; ^{sypanicker@rediffmail.com} ; C. Yohannan Panicker^d ; Stevan Armaković^e ; Sanja J. Armaković^f ; Santosh Kumar Srivastava^a ; C. Van Alsenoy^g

关键词：DFT ; Thiourea ; RDF ; ALIE ; Optoelectronics ; Docking

刊名：Journal of Molecular Structure

出版年：2017

3.Synthesis, crystal structures, EPR and DFT studies of first row transition metal complexes of lignin model compound ethylvanillin

作者：Ashok Sasmal^a ; Eugenio Garribba^b ; Valeria Ugone^b ; Corrado Rizzoli^c ; Samiran Mitra^a ; ^d ; ^{samiranju92@gmail.com}

关键词：Transition metals ; EPR ; DFT ; O-ligands ; Coordination complex

刊名：Polyhedron

出版年：2017

4.Vibrational spectroscopic analysis of cyanopyrazine-2-carboxamide derivatives and investigation of their reactive properties by DFT calculations and molecular dynamics simulations

作者：Shargina Beegum^a ; Y. Sheena Mary^a ; ^{sypanicker@rediffmail.com} ; Hema Tresa Varghese^a ; C. Yohannan Panicker^a ; Stevan Armaković^b ; Sanja J. Armaković^c ; Jan Zitko^d ; Martin Dolezal^d ; C. Van Alsenoy^e

关键词：DFT ; Carbomaxide ; ALIE ; RDF ; BDE ; Docking

刊名：Journal of Molecular Structure

出版年：2017

5.Syntheses, spectroscopy, cyclic voltammetry, thermal analyses, EPR, and DFT/TDDFT on bis[N-2-(R-pyridyl)salicylaldiminato-κ²NˆO]copper(II) (R = H, 4/6-CH₃)

作者：Mohammed Enamullah^a ; ^{enamullah@juniv.edu} ; Mohammad Abdul Quddus^a ; Mohammad Mostafizur Rahman^a ; Timothy Edward Burrow^b

关键词：Cu(II)-N-2-(R-pyridyl)salicylaldiminate ; Spectroscopy ; Cyclic voltammetry ; EPR and DSC analyses ; DFT/TDDFT

刊名：Journal of Molecular Structure

出版年：2017

6.Adsorption on a nanoporous organic polymer for clean energy applications: A multiscale modeling study using density functional tight binding approach

作者：Adrian Domí ; nguez-Castro ; Fernando Guzmá ; n ; ^{guzman@instec.cu} ; Yasser Novo-Ferná ; ndez

关键词：Adsorption ; Ferrocenyl-nanoporous network ; SCC-DFTB ; MD simulation

刊名：Computational and Theoretical Chemistry

出版年：2017

7.The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion

作者：Tam Mayeshiba ; Henry Wu ; Thomas Angsten¹ ; Amy Kaczmarowski² ; Zhewen Song ; Glen Jenness³ ; Wei Xie¹ ; Dane Morgan ; ^{ddmorgan@wisc.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：Ab-initio ; Defect ; Diffusion ; DFT ; Atomic ; Simulation

刊名：Computational Materials Science

出版年：2017

8.One-step electrodeposited 3D-ternary composite of zirconia nanoparticles, rGO and polypyrrole with enhanced supercapacitor performance

作者：Ana Paula P. Alves^a ; ^b ; Ryota Koizumi^a ; Atanu Samanta^c ; Leonardo D. Machado^d ; ^e ; Abhisek K. Singh^c ; Douglas S. Galvao^d ; Glaura G. Silva^b ; ^{glaura.goulart@gmail.com} ; Chandra S. Tiwary^a ; ^{cst.iisc@gmail.com} ; Pulickel M. Ajayan^a ; ^{ajayan@rice.edu}

关键词：Electrodeposited ternary composite ; ZrO2/rGO/PPy ; 3D-ternary electrode ; Supercapacitor ; DFT ; MD simulation

刊名：Nano Energy

出版年：2017

9.Simulation of ceramic materials relevant for nuclear waste management: Case of La_1−xEu_xPO₄ solid solution

作者：Piotr M. Kowalski ; ^{p.kowalski@fz-juelich.de} ; Yaqi Ji ; Yan Li ; Yulia Arinicheva ; George Beridze ; Stefan Neumeier ; Andrey Bukaemskiy ; Dirk Bosbach

关键词：Ceramic materials ; Thermodynamics of solid solutions ; Elastic properties ; Simulation and modeling ; Nuclear waste management

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

出版年：2017

10.Vibrational spectroscopic investigations, molecular dynamic simulations and molecular docking studies of N′-diphenylmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide

作者：Renjith Raveendran Pillai^a ; Vidya V. Menon^b ; ^c ; Y. Shyma Mary^d ; Stevan Armaković^e ; Sanja J. Armaković^f ; C. Yohannan Panicker^a ; ^d ; ^{cyphyp@rediffmail.com}

关键词：DFT ; Pyrazine ; Molecular dynamics ; FT-IR ; FT-Raman ; Docking

刊名：Journal of Molecular Structure

出版年：2017

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