Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 9

Results: 23

High-throughput screening on optoelectronic properties of two-dimensional InN/GaN heterostructure from first principles.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06121-w

By:

Nitika;
Arora, Sandeep;
Ahlawat, Dharamvir Singh

Publication type:

Article

GMXPolymer: a generated polymerization algorithm based on GROMACS.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06119-4

By:

Liu, Jianchuan;
Lin, Haiyan;
Li, Xun

Publication type:

Article

Structural, electronic, and NLO properties of two acridone alkaloîds: DFT and TD-DFT studies.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06114-9

By:

de Paul Zoua, Vincent;
Atangana, Albert Fouda;
Asi, Atud Quiggle;
Pagoré, Ismaèl Figapka;
Tatsimo, Simplice Joel Ndendoung;
Ntieche, Rahman Abdoul

Publication type:

Article

Advancing rational pesticide development against Drosophila suzukii: bioinformatics tools and applications—a systematic review.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06113-w

By:

Melo, Tarcisio Silva;
Andrade, Bruno Silva

Publication type:

Article

First-principles study of the structure, electronic and optical properties of monolayer ZrX3 (X = S, Se, Te).

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06112-x

By:

Qiu, Zhi-Yuan;
Tao, Ya-Le;
Liu, Qi-Jun;
Liu, Zheng-Tang

Publication type:

Article

The effect of strain effect on WS2 monolayer as a potential delivery carrier for anti-myocardial infarction drug: First-principles study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06111-y

By:

Zhu, Xiao;
Yang, Qinghua;
Zhao, Yanmin;
Sheng, Xiusheng;
Zhang, Liangzhong

Publication type:

Article

Theoretical study of potential energetic material CL-20/DNAN eutectic explosive based on molecular dynamics method.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06109-6

By:

Du, Jihang;
Wang, Baoguo;
Chen, Yafang;
Li, Xinyi;
Wang, Chunguang

Publication type:

Article

Exploring the molecular solvatochromism, stability, reactivity, and non-linear optical response of resveratrol.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06108-7

By:

Lima, Igo T.;
Gomes, Ramon F. C.;
Paura, Edson N. C.;
Provasi, Patricio F.;
Gester, Rodrigo;
Rodrigues da Cunha, Antonio

Publication type:

Article

Structural, wide band gap half-metallic, and pressure-dependent thermodynamic predictions of Li2TMMgO6 (TM = V, Nb, and Ta) double perovskites.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06107-8

By:

Ahmed Ahmed, Wisam Ayad;
Özdemir, Evren Görkem;
Aliabad, H. A. Rahnamaye

Publication type:

Article

Theoretical modeling of electronic absorption spectra of ionized species of β-diketones.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06106-9

By:

Lutoshkin, Maxim A.

Publication type:

Article

Computational study on the Maillard reactions of glucose and galactose with lysine.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06105-w

By:

Li, Yuzhen;
Wang, Yunqing;
Liu, Zhenmin;
You, Chunping

Publication type:

Article

Density functional theory guide for copolymerization mechanism between allyl radical with radicalophile: photo-driven radical mediated [3 + 2] cyclization.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06104-x

By:

Liu, Ou;
Chen, Piaoyi;
Xiao, Qinglin;
Yue, Chengfeng;
Huang, Yugang;
Ye, Guodong

Publication type:

Article

Mechanical strain effect on the optoelectronic properties and photocatalysis applications of layered AlN/GaN nanoheterostructure.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06103-y

By:

Nitika;
Arora, Sandeep;
Ahlawat, Dharamvir Singh

Publication type:

Article

Enhanced thermoelectric performance of Hf-doped ZrNiSn: a first principle study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06102-z

By:

Cao, Di;
Cao, Jiannong

Publication type:

Article

Correspondence between the reaction force minimum and the onset of abrupt variations of the kinetic and potential energies in bond dissociation and formation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06101-0

By:

Politzer, Peter;
Gutiérrez-Oliva, Soledad;
Clark, Timothy;
Murray, Jane S.

Publication type:

Article

Molecular simulation of the slurrying mechanism in microplastic semi-coke water slurry.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06100-1

By:

Liu, Yuxi;
Yang, Zhiyuan;
Ju, Xiaoqian;
Cui, Baolu;
Wang, Jingwen;
Wang, Dechao;
Chen, Zhiping;
Zhou, Anning

Publication type:

Article

New global minimum conformers for the Pt19 and Pt20 clusters: low symmetric species featuring different active sites.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06099-5

By:

Guevara-Vela, José Manuel;
Gallegos, Miguel;
Rocha-Rinza, Tomás;
Muñoz-Castro, Álvaro;
Kessler, Peter L. Rodríguez;
Martín Pendás, Ángel

Publication type:

Article

First-principle calculations of the electronic, vibrational, and thermodynamic properties of nitrogen-rich salt of 3,6-dinitramino-1,2,4,5-tetrazine [(NH4)2(DNAT)].

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06098-6

By:

Lei, Si-Jia;
Liu, Qi-Jun;
Liu, Fu-Sheng;
Liu, Zheng-Tang;
Yuan, Wen-Shuo

Publication type:

Article

Charge transfer interaction revisited by a Fermi-Dirac derived approach.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06097-7

By:

Gayraud, Oscar;
Guégan, Frédéric

Publication type:

Article

Molecular dynamics simulation of DNAN/DNB cocrystal PBXs.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06096-8

By:

Li, Xin-yi;
Wang, Bao-guo;
Chen, Ya-fang;
Fu, Jian-bo;
Du, Ji-hang;
Wang, Chun-guang

Publication type:

Article

Computational insights into the structure and decomposition behaviors of 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide under high pressure up to 10 GPa.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06095-9

By:

Guo, Zhi-Ming;
Gang, Xi;
Jia, Xian-Zhen

Publication type:

Article

Theoretical insight into physical characteristics of lead-free perovskites Rb2TlSbX6 (X = Cl, Br, I) for optoelectronic devices.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06092-y

By:

Shah, Ibrar Ali;
Imran, Muhammad;
Hussain, Fayyaz;
Rasheed, Umbreen;
Alam, Manawwer;
Ali, Syed Mansoor;
Wahab, Rizwan;
Khalil, R. M. A.;
Ehsan, Muhammad Fahad;
Shoaib, Muhammad

Publication type:

Article

Exchange-correlation kernel for perturbation dependent auxiliary functions in auxiliary density perturbation theory.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06091-z

By:

Hernández-Segura, Luis I.;
Olvera-Rubalcava, Flor A.;
Flores-Moreno, Roberto;
Calaminici, Patrizia;
Köster, Andreas M.

Publication type:

Article

Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 9

High-throughput screening on optoelectronic properties of two-dimensional InN/GaN heterostructure from first principles.

GMXPolymer: a generated polymerization algorithm based on GROMACS.

Structural, electronic, and NLO properties of two acridone alkaloîds: DFT and TD-DFT studies.

Advancing rational pesticide development against Drosophila suzukii: bioinformatics tools and applications—a systematic review.

First-principles study of the structure, electronic and optical properties of monolayer ZrX<sub>3</sub> (X = S, Se, Te).

The effect of strain effect on WS<sub>2</sub> monolayer as a potential delivery carrier for anti-myocardial infarction drug: First-principles study.

Theoretical study of potential energetic material CL-20/DNAN eutectic explosive based on molecular dynamics method.

Exploring the molecular solvatochromism, stability, reactivity, and non-linear optical response of resveratrol.

Structural, wide band gap half-metallic, and pressure-dependent thermodynamic predictions of Li<sub>2</sub>TMMgO<sub>6</sub> (TM = V, Nb, and Ta) double perovskites.

Theoretical modeling of electronic absorption spectra of ionized species of β-diketones.

Computational study on the Maillard reactions of glucose and galactose with lysine.

Density functional theory guide for copolymerization mechanism between allyl radical with radicalophile: photo-driven radical mediated [3 + 2] cyclization.

Mechanical strain effect on the optoelectronic properties and photocatalysis applications of layered AlN/GaN nanoheterostructure.

Enhanced thermoelectric performance of Hf-doped ZrNiSn: a first principle study.

Correspondence between the reaction force minimum and the onset of abrupt variations of the kinetic and potential energies in bond dissociation and formation.

Molecular simulation of the slurrying mechanism in microplastic semi-coke water slurry.

New global minimum conformers for the Pt19 and Pt20 clusters: low symmetric species featuring different active sites.

First-principle calculations of the electronic, vibrational, and thermodynamic properties of nitrogen-rich salt of 3,6-dinitramino-1,2,4,5-tetrazine [(NH<sub>4</sub>)<sub>2</sub>(DNAT)].

Charge transfer interaction revisited by a Fermi-Dirac derived approach.

Molecular dynamics simulation of DNAN/DNB cocrystal PBXs.

Computational insights into the structure and decomposition behaviors of 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide under high pressure up to 10 GPa.

Theoretical insight into physical characteristics of lead-free perovskites Rb<sub>2</sub>TlSbX<sub>6</sub> (X = Cl, Br, I) for optoelectronic devices.

Exchange-correlation kernel for perturbation dependent auxiliary functions in auxiliary density perturbation theory.