Detalles de la búsqueda
1.
Finite temperature string by K-means clustering sampling with order parameters as collective variables for molecular crystals: application to polymorphic transformation between ß-CL-20 and ε-CL-20.
Phys Chem Chem Phys
; 26(4): 3500-3515, 2024 Jan 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-38206084
2.
Finite Temperature String with Order Parameter as Collective Variables for Molecular Crystal: A Case of Polymorphic Transformation of TNT under External Electric Field.
Molecules
; 29(11)2024 May 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-38893427
3.
Strong External Electric Fields Reduce Explosive Sensitivity: A Theoretical Investigation into the Reaction Selectivity in NH2NO2âââNH3.
Molecules
; 28(6)2023 Mar 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-36985558
4.
Cooperativity effect of the ππ interaction between drug and DNA on intercalative binding induced by H-bonds: a QM/QTAIM investigation of the curcuminadenineH2O model system.
Phys Chem Chem Phys
; 21(22): 11871-11882, 2019 Jun 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-31119251
5.
TDDFT calculations of the PETN's ultraviolet absorption spectrum under the electric field loading.
J Mol Model
; 29(2): 39, 2023 Jan 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-36640252
6.
One-Step Synthesis of White-Light-Emitting Carbon Dots for White LEDs with a High Color Rendering Index of 97.
Adv Sci (Weinh)
; 10(12): e2206386, 2023 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-36815394
7.
Theoretical insight into the acidity and cooperativity effect of the LLM-105â(HNO3)2 system.
J Mol Model
; 28(12): 401, 2022 Nov 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-36435941
8.
Experimental and theoretical investigation into the response to shock wave for booster explosives JO9C, JH14, JH6, and insensitive RDX.
J Mol Model
; 28(11): 375, 2022 Nov 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-36324010
9.
Correction to "Theoretical Study on the Effects of Hydrogen-Bonding and Molecule-Cation Interactions on the Sensitivity of HMX".
J Phys Chem A
; 120(51): 10304, 2016 12 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-27991783
10.
A correction into "Theoretical prediction of the trigger linkage, cage strain and explosive sensitivity of CL-20 in the external electric fields".
J Mol Model
; 27(12): 352, 2021 Nov 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-34775520
11.
Theoretical investigation into the solvent effect on the thermal decomposition of RDX in tetrahydrofuran, acetone, toluene, and benzene.
J Mol Model
; 27(12): 343, 2021 Nov 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-34739562
12.
Theoretical prediction of the trigger linkage, cage strain, and explosive sensitivity of CL-20 in the external electric fields.
J Mol Model
; 27(3): 85, 2021 Feb 17.
Artículo
en Inglés
| MEDLINE | ID: mdl-33598779
13.
A theoretical investigation into the cooperativity effect on the TNT melting point under external electric field.
J Mol Model
; 27(1): 4, 2021 Jan 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-33387061
14.
Theoretical investigation into the cooperativity effect of 1,4-dimethoxy-D-glucosamine complex with Na+ and H2O.
J Mol Model
; 26(8): 203, 2020 Jul 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-32648117
15.
Theoretical prediction of the impact sensitivities of energetic C-nitro compounds.
J Mol Model
; 26(8): 219, 2020 Jul 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-32728987
16.
External electric field reduces the explosive sensitivity: a theoretical investigation into the hydrogen transference kinetics of the NH2NO2âââH2O complex.
J Mol Model
; 26(12): 351, 2020 Nov 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-33241433
17.
Hydration and swelling: a theoretical investigation on the cooperativity effect of H-bonding interactions between p-hydroxy hydroxymethyl calix[4]/[5]arene and H2O by many-body interaction and density functional reactivity theory.
J Mol Model
; 26(7): 190, 2020 Jul 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-32613574
18.
A dynamic and electrostatic potential prediction of the prototropic tautomerism between imidazole 3-oxide and 1-hydroxyimidazole in external electric field.
J Mol Model
; 25(11): 330, 2019 Oct 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-31659461
19.
Theoretical prediction of the trigger linkages, surface electrostatic potentials, and explosive sensitivities of 1,4-dinitroimidazole-N-oxide in the external electric fields.
J Mol Model
; 25(12): 368, 2019 Nov 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-31776690
20.
Theoretical investigation into the cooperativity effect between the intermolecular πâπ and H-bonding interactions in the curcuminâcytosineâH2O system.
J Mol Model
; 24(10): 298, 2018 Sep 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-30267159