Advanced search
Publication Cover
Molecular Simulation Volume 43, 2017 - Issue 7: Advances in Molecular Simulation, 2016
Submit an article Journal homepage
458
Views
25
CrossRef citations to date
0
Altmetric
Advances in Molecular Simulation, 2016

Assessment of dispersion correction methods within density functional theory for energetic materials

Jun-Yu FanKey Laboratory of Materials Modification by Laser, Electron and Ion Beams, Ministry of Education, Dalian University of Technology, Dalian, P.R. China
,
Zhao-Yang ZhengNational Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, P.R. China
,
Yan SuKey Laboratory of Materials Modification by Laser, Electron and Ion Beams, Ministry of Education, Dalian University of Technology, Dalian, P.R. ChinaCorrespondence[email protected]
&
Ji-Jun ZhaoKey Laboratory of Materials Modification by Laser, Electron and Ion Beams, Ministry of Education, Dalian University of Technology, Dalian, P.R. China
Pages 568-574 | Received 16 Sep 2016, Accepted 02 Feb 2017, Published online: 23 Feb 2017

Citations (25)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (1)

Sheng-Hai Zhu, Han Qin, Wei Zeng, Fu-Sheng Liu, Bin Tang, Qi-Jun Liu, Ruo-Xi Li & Yun-Dan Gan. (2020) First-principles study of structural, elastic, electronic and optical properties of RDX under pressure. Philosophical Magazine 100:8, pages 1015-1031.
Read now

Articles from other publishers (24)

Ali Khodadadi, Akhil Kunjikuttan Nair, Carlos Manuel Da Silva & Cristina H. Amon. (2023) Bilayer and Trilayer C 3 N/Blue-Phosphorene Heterostructures as Potential Anode Materials for Potassium-Ion Batteries . ACS Omega.
Crossref
A.L. Olatomiwa, Tijjani Adam, C.O. Edet, A.A. Adewale, Abdullah Chik, Mohammed Mohammed, Subash C.B. Gopinath & U. Hashim. (2023) Recent advances in density functional theory approach for optoelectronics properties of graphene. Heliyon 9:3, pages e14279.
Crossref
Mohamad Sabri Mohamad Sidik, Muhamad Husaini Abu Bakar & Hamza Allal. (2022) Adsorption of Benzene-1,4-diol, 3-Methyl-1,2-cyclopentanedione and 2,6-Dimethoxyphenol on aluminium (1 1 1) plane using density functional theory calculations. Chemical Physics 560, pages 111592.
Crossref
Dana O’Connor, Imanuel Bier, Yun-Ting Hsieh & Noa Marom. (2022) Performance of Dispersion-Inclusive Density Functional Theory Methods for Energetic Materials. Journal of Chemical Theory and Computation 18:7, pages 4456-4471.
Crossref
Igor A Fedorov. (2022) Study elastic properties of the leucine and isoleuicine from first principles calculations. Journal of Physics: Condensed Matter 34:14, pages 145702.
Crossref
Sergey V. Zybin, Sergey I. Morozov, Prabhat Prakash, Michael J. Zdilla & William A. GoddardIIIIII. (2021) Reaction Mechanism and Energetics of Decomposition of Tetrakis(1,3-dimethyltetrazol-5-imidoperchloratomanganese(II)) from Quantum-Mechanics-based Reactive Dynamics. Journal of the American Chemical Society 143:41, pages 16960-16975.
Crossref
Imogen L. Christopher, Adam A. L. Michalchuk, Colin R. Pulham & Carole A. Morrison. (2021) Towards Computational Screening for New Energetic Molecules: Calculation of Heat of Formation and Determination of Bond Strengths by Local Mode Analysis. Frontiers in Chemistry 9.
Crossref
Junyu Fan, Yan Su, Zhaoyang Zheng & Jijun Zhao. (2021) Thermal properties of energetic materials from quasi-harmonic first-principles calculations. Journal of Physics: Condensed Matter 33:27, pages 275702.
Crossref
Sharad Babu Pillai, Boby Joseph & Prafulla K. Jha. (2021) Brucite (Mg(OH)2) under small perturbation: A combined first principles and synchrotron X-ray diffraction study. Journal of Physics and Chemistry of Solids 154, pages 110078.
Crossref
Zhichao Liu & Weihua Zhu. (2020) Theorectical Studies on Surface-Induced Energetic, Electronic, and Vibrational Properties of Triamino-trinitrobenzene Nanoparticles. Journal of Cluster Science 32:4, pages 887-897.
Crossref
Junyu Fan, Yan Su & Jijun Zhao. (2021) Investigation of electronic and vibrational properties of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate under high-pressure conditions. Physical Chemistry Chemical Physics 23:12, pages 7442-7448.
Crossref
Daniel Tunega & Ali Zaoui. (2021) Adsorption of polycyclic aromatic hydrocarbons on FeOOH polymorphs: A theoretical study. Surface Science 706, pages 121795.
Crossref
Igor A. Fedorov, Chuong V. Nguyen & Alexander Y. Prosekov. (2020) Study of the Elastic Properties of the Energetic Molecular Crystals Using Density Functionals with van der Waals Corrections. ACS Omega 6:1, pages 642-648.
Crossref
I A Fedorov. (2020) Elastic properties of the molecular crystals of hydrocarbons from first principles calculations. Journal of Physics: Condensed Matter 32:8, pages 085704.
Crossref
Richard L. Marchese Robinson, Dawn Geatches, Chris Morris, Rebecca Mackenzie, Andrew G. P. Maloney, Kevin J. Roberts, Alexandru Moldovan, Ernest Chow, Klimentina Pencheva & Dinesh Ramesh Mirpuri Vatvani. (2019) Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory. Journal of Chemical Information and Modeling 59:11, pages 4778-4792.
Crossref
Hongying Bian, Haiming Duan, Jialin Li, Fengjuan Chen, Biaobing Cao & Mengqiu Long. (2019) Electronic and magnetic properties of the transition-metal absorbed blue-phosphorus/MoS2 heterostructure: A first-principles investigation. AIP Advances 9:6.
Crossref
Yan Su, Junyu Fan, Zhaoyang Zheng & Jijun Zhao. (2019) Uniaxial compression behavior and spectroscopic properties of energetic 1,1-diamino-2,2-dinitroethylene (FOX-7) crystals from density functional theory calculations. Progress in Natural Science: Materials International 29:3, pages 329-334.
Crossref
Junyu Fan, Yan Su, Zhaoyang Zheng, Qingyu Zhang & Jijun Zhao. (2019) The pressure effects and vibrational properties of energetic material: Hexahydro-1,3,5-trinitro-1,3,5-triazine ( α -RDX) . Journal of Raman Spectroscopy 50:6, pages 889-898.
Crossref
Zhun Liu, Yuanhui Sun, David J. Singh & Lijun Zhang. (2019) Switchable Out‐of‐Plane Polarization in 2D LiAlTe 2 . Advanced Electronic Materials 5:5, pages 1900089.
Crossref
Junyu Fan, Yan Su, Qingyu Zhang & Jijun Zhao. (2019) Determination of second- and third-order elastic constants for energetic materials. Computational Materials Science 161, pages 379-384.
Crossref
Igor A. Fedorov. (2019) Pressure effect on the band structure and topological properties of the electron density of pyrene: First-principles calculations. Chemical Physics 518, pages 8-14.
Crossref
Yan Su, Junyu Fan, Zhaoyang Zheng & Jijun Zhao. (2018) Uniaxial compression behavior and spectroscopic properties of the explosive pentaerythritol tetranitrate from first-principles calculations. Computational Materials Science 153, pages 392-398.
Crossref
Yan Su, Junyu Fan, Zhaoyang Zheng, Jijun Zhao & Huajie Song. (2018) Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory. Chinese Physics B 27:5, pages 056401.
Crossref
Wenqin You, Yang Liu, Joshua D. Howe & David S. Sholl. (2018) Competitive Binding of Ethylene, Water, and Carbon Monoxide in Metal–Organic Framework Materials with Open Cu Sites. The Journal of Physical Chemistry C 122:16, pages 8960-8966.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.