Detalhe da pesquisa
1.
Anisotropic structure deformation of ß-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine under high pressure: vibration spectra calculation and resolution based on AIMD simulation.
Phys Chem Chem Phys
; 25(46): 31928-31935, 2023 Nov 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-37974438
2.
The Structure Properties of Carbon Materials Formed in 2,4,6-Triamino-1,3,5-Trinitrobenzene Detonation: A Theoretical Insight for Nucleation of Diamond-like Carbon.
Int J Mol Sci
; 24(16)2023 Aug 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-37628750
3.
Anisotropic Reaction Properties for Different HMX/HTPB Composites: A Theoretical Study of Shock Decomposition.
Molecules
; 27(9)2022 Apr 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-35566138
4.
Intermolecular Vibration Energy Transfer Process in Two CL-20-Based Cocrystals Theoretically Revealed by Two-Dimensional Infrared Spectra.
Molecules
; 27(7)2022 Mar 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-35408551
5.
Towards the low-sensitive and high-energetic co-crystal explosive CL-20/TNT: from intermolecular interactions to structures and properties.
Phys Chem Chem Phys
; 20(25): 17253-17261, 2018 Jun 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-29901061
6.
Molecular Dynamics Study on the Reaction of RDX Molecule with Si Substrate.
ACS Omega
; 8(4): 4270-4277, 2023 Jan 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-36743027
7.
Modifying a D-A-π-A-D HTM system for higher hole mobility by the meta-substitution strategy to weaken the electron-donating ability of the donor unit: a DFT study.
Nanoscale
; 15(28): 12048-12063, 2023 Jul 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-37403963
8.
Enhanced Effect of an External Electric Field on NH3BH3 Dehydrogenation: an AIMD Study for Thermolysis.
ACS Omega
; 7(24): 21255-21261, 2022 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35755330
9.
Revealing the Relationship between Electric Fields and the Conformation of Oxytocin Using Quasi-Static Amide-I Two-Dimensional Infrared Spectra.
ACS Omega
; 7(4): 3758-3767, 2022 Feb 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-35128284
10.
First-principles study of high-pressure behavior of solid beta-HMX.
J Phys Chem A
; 114(2): 1082-92, 2010 Jan 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-20028003
11.
Quasi-Static Two-Dimensional Infrared Spectra of the Carboxyhemoglobin Subsystem under Electric Fields: A Theoretical Study.
J Phys Chem B
; 124(43): 9570-9578, 2020 10 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-33073576
12.
First-principles calculations of elastic and electronic properties of NbB(2) under pressure.
J Phys Condens Matter
; 21(2): 025505, 2009 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-21813982
13.
Shock response of condensed-phase RDX: molecular dynamics simulations in conjunction with the MSST method.
RSC Adv
; 8(31): 17312-17320, 2018 May 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-35539229
14.
Detoxification of aflatoxins on prospective approach: effect on structural, mechanical, and optical properties under pressures.
Interdiscip Sci
; 10(2): 311-319, 2018 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-29282626
15.
IR Spectra of Different O2-Content Hemoglobin from Computational Study: Promising Detector of Hemoglobin Variant in Medical Diagnosis.
Interdiscip Sci
; 9(2): 322-331, 2017 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-28352971
16.
Dynamic Responses and Initial Decomposition under Shock Loading: A DFTB Calculation Combined with MSST Method for ß-HMX with Molecular Vacancy.
J Phys Chem B
; 119(33): 10673-81, 2015 Aug 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-26218325
17.
Thermal decomposition of solid phase nitromethane under various heating rates and target temperatures based on ab initio molecular dynamics simulations.
J Mol Model
; 20(10): 2438, 2014 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-25234607
18.
Pressure-induced metallization of condensed phase ß-HMX under shock loadings via molecular dynamics simulations in conjunction with multi-scale shock technique.
J Mol Model
; 20(7): 2350, 2014 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-24969846
19.
Anisotropic responses and initial decomposition of condensed-phase ß-HMX under shock loadings via molecular dynamics simulations in conjunction with multiscale shock technique.
J Phys Chem B
; 118(29): 8691-9, 2014 Jul 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-24964079
20.
Molecular dynamics study on the correlation between structure and sensitivity for defective RDX crystals and their PBXs.
J Mol Model
; 19(2): 803-9, 2013 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-23053015