Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 3

Results: 24

Influence of functional groups in chemical reactivity and optoelectronic properties of novel glycidyl nitrate copolymers (GNCOP): a DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05480-0

By:

Alizadeh, Milad;
Bayat, Yadollah

Publication type:

Article

Assessment of the performance of six indices in predicating the aromaticity of planar porphyrinoids.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05485-9

By:

Ding, Wenjing;
Zhang, Zhan;
Chen, Xi;
Zhan, Chang-guo

Publication type:

Article

Study on Maillard reaction mechanism by quantum chemistry calculation.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05484-w

By:

Gao, Yubi;
Miao, Junjian;
Lai, Keqiang

Publication type:

Article

Theoretical and experimental study of the diastereoisomers (2S) and (2R)-naringenin-6-C-β-D-glucopyranoside obtained from Clitoria guianensis.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05482-y

By:

Cruz, Állefe Barbosa;
Ciribelli, Nicolas Nascimento;
Cunha, Camila Luiza;
Nascimento, Isabele Rodrigues;
Holzbach, Juliana Cristina;
Pereira, Douglas Henrique

Publication type:

Article

Designing and property prediction of a novel three-component CL-20/HMX/TNAD energetic cocrystal explosive by MD method.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05481-z

By:

Hang, Gui-Yun;
Wang, Tao;
Lu, Chao;
Wang, Jin-Tao;
Yu, Wen-Li;
Shen, Hui-Ming

Publication type:

Article

The single-atom catalytic activity of the hydrogen evolution reaction of the experimentally synthesized boridene 2D material: a density functional theory study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05486-8

By:

Gao, Zhaoju;
Huang, Zhijing;
Zhang, Wenya;
Perez-Aguilar, Jose Manuel;
Gu, Zonglin;
Tu, Yusong

Publication type:

Article

Identification of novel C-15 fluoro isosteviol derivatives for GABA-AT inhibition by in silico investigations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05479-7

By:

Salaria, Punam;
Akshinthala, Parameswari;
Kapavarapu, Ravikumar;
M, Amarendar Reddy

Publication type:

Article

Theoretical design of new insensitive high energy metal complexes based on the double fused-ring insensitive ligands strategy.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05478-8

By:

Wu, Qiong;
Yan, Gaojie;
Tan, Linghua;
Zhu, Weihua;
Zhou, Yunping

Publication type:

Article

A theoretical investigation on the synergetic effect of hydrogen-bonding interactions and thermodynamic property in the 1: 2 (azacyclopentane-2-one: N-methylolacetamide) ternary complex.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05469-9

By:

Tang, Hai-fei;
Zhong, Hua;
Zhang, Ling-ling;
Gong, Ming-xing;
Song, Shu-qin;
Tian, Qing-ping

Publication type:

Article

Is everything correct? The formation enthalpy estimation and data revision of nitrate and perchlorate salts.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05477-9

By:

Khakimov, Dmitry V.;
Pivina, Tatyana S.

Publication type:

Article

Role of anchoring groups on the light harvesting and optoelectronic properties of triphenylamine derivatives: insights from theory.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05475-x

By:

Kathiravan, Arunkumar;
Kumar, Madhu Deepan;
Nagalakshmi Gayathri, M.;
Noel Joseph, J.;
Jaccob, Madhavan

Publication type:

Article

Molecular modeling of mordant black dye for future applications as visible light harvesting materials with anchors: design and excited state dynamics.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05474-y

By:

Hassan, Abrar U.;
Sumrra, Sajjad H.;
Mustafa, Ghulam;
Zubair, Muhammad;
Mohyuddin, Abrar;
Nkungli, Nyiang K.;
Imran, Muhammad

Publication type:

Article

Directed regulation mechanism on chlorine substitution of PCDD/Fs isomers based on quantum chemical computation.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05473-z

By:

Hou, Meiling;
Zhang, WenJie;
Hu, Jun;
Wang, Xinlei;
Wang, Jinxing;
Cen, Wanglai

Publication type:

Article

Effects of Ge, Si, and B doping on the adsorption and detection properties of C<sub>60</sub> fullerene towards methadone in gas and aqua phases: a DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05470-2

By:

Hoseininezhad-Namin, Mir Saleh;
Javanshir, Zahra;
Jouyban, Abolghasem;
Pargolghasemi, Parinaz;
Rahimpour, Elaheh

Publication type:

Article

Ab initio study of the adsorption of SO<sub>2</sub> on single-atom Cu-decorated ZnO(0001) surface.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05476-w

By:

Camarillo-Salazar, Erika;
Garcia-Diaz, Reyes;
Romero de la Cruz, María Teresa;
Avila-Alvarado, Yuliana;
Fernandez-Escamilla, H. N.;
Guerrero-Sanchez, J.;
Hernández Cocoletzi, Gregorio

Publication type:

Article

Intramolecular interactions (O-H∙∙∙O, C-H∙∙∙N, N-H∙∙∙π) in isomers of neutral, cation, and anion dopamine molecules: A DFT study on the influence of solvents (water and ethanol).

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05466-y

By:

Sangeetha, Thekkayil;
Lakshmipathi, Senthilkumar

Publication type:

Article

Electronic structure, cationic, and excited states of nitrogen-containing spiroborates.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05465-z

By:

Sidorin, Andrey E.;
Tikhonov, Sergey A.;
Samoilov, Ilya S.;
Osmushko, Ivan S.;
Svistunova, Irina V.;
Tretyakova, Galina O.;
Puzyr'kov, Zahar N.;
Vovna, Vitaliy I.

Publication type:

Article

Theoretical insights into the reaction mechanism and kinetics of ampicillin degradation with hydroxyl radical.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05462-2

By:

Aydogdu, Seyda;
Hatipoglu, Arzu

Publication type:

Article

How deeply should we analyze non-covalent interactions?

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05460-4

By:

Clark, Timothy

Publication type:

Article

In silico prediction of potential inhibitors for SARS-CoV-2 Omicron variant using molecular docking and dynamics simulation-based drug repurposing.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05457-z

By:

Mohamed, Eslam A. R.;
Abdel-Rahman, Islam M.;
Zaki, Magdi E. A.;
Al-Khdhairawi, Ahmad;
Abdelhamid, Mahmoud M.;
Alqaisi, Ahmad M.;
Rahim, Lyana binti Abd;
Abu-Hussein, Bilal;
El-Sheikh, Azza A. K.;
Abdelwahab, Sayed F.;
Hassan, Heba Ali

Publication type:

Article

Correction to: Exciton effect in new generation of carbon nanotubes: graphdiyne nanotubes.

Published in:

2023

By:

Houshmand, Fatemeh;
Friedman, Ran;
Jalili, Seifollah;
Schofield, Jeremy

Publication type:

Correction Notice

Regulation of external electric field on sensitivity of ICM energetic materials.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05452-4

By:

Zhang, Renfa;
Zhao, Meihua;
Xia, Wenxin;
Ma, Peng;
Ma, Congming

Publication type:

Article

Chaos and resonances in the classical scattering of a positron by a model diatomic molecule.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-022-05437-9

By:

Poveda, Luis A.;
Muniz, Maria Izabel;
Mohallem, José R.

Publication type:

Article

Correction to: Impact of end‑group modifications and planarity on BDP‑based non‑fullerene acceptors for high‑performance organic solar cells by using DFT approach.

Published in:

2023

By:

Saeed, Muhammad Umar;
Hadia, N. M. A.;
Iqbal, Javed;
Hessien, M. M.;
Shawky, Ahmed M.;
Ans, Muhammad;
Alatawi, Naifa S.;
Khera, Rasheed Ahmad

Publication type:

Correction Notice