Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 3

Results: 35

Study on the electronics and structural properties of transition metal–doped La2Mo2O9.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05888-2

By:

Gaur, Priyanshi;
Pandey, Brijesh Kumar;
Shriwastav, Mayank;
Gupta, Abhishek Kumar;
Srivastava, Priyanshu

Publication type:

Article

Electronic structure and optical properties of In- and Vacancy-doped 6H-SiC: a first-principles study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05886-4

By:

Wang, Xin;
Yuan, Xin;
Zhou, Huan;
Yang, Yuqing;
Lu, Dawei;
Yang, Song;
Bian, Ying

Publication type:

Article

The regulation of high-energy insensitive compound 2,6-diamino-3,5-dinitropyrazine-1-oxide by external electric field.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05885-5

By:

Chen, Jun;
Xu, Jiani;
Xiao, Tingting;
Gao, Zikai;
Bo, Mengjie;
Gu, Zhihui;
Ma, Peng;
Ma, Congming

Publication type:

Article

A B3LYP-D3 computational study of electronic, structural and torsional dynamic properties of mono-substituted naphthalenes: the effect of the nature and position of substituent.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05884-6

By:

Benalia, Amina;
Boukaoud, Abdelali;
Amrani, Rachid;
Krid, Adel

Publication type:

Article

Temperature-dependent failure of atomically thin MoTe2.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05883-7

By:

Haider, A. S. M. Redwan;
Hezam, Ahmad Fatehi Ali Mohammed;
Islam, Md Akibul;
Arafat, Yeasir;
Ferdaous, Mohammad Tanvirul;
Salehin, Sayedus;
Karim, Md. Rezwanul

Publication type:

Article

Effect of tensile deformation on the optoelectronic properties of black phosphine-doped lithium atoms.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05880-w

By:

Huang, Zenan;
Wang, Ying;
Wang, Congrui;
Liu, Guili;
Zhang, Guoying;
Niu, Jindong

Publication type:

Article

Cobalt group transition metals (TM: Co, Rh, Ir) coordination of S-doped porphyrins (TM_S@PPR) as sensors for molecular SO2 gas adsorption: a DFT and QTAIM study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05879-3

By:

Raimi, Monsurat Alarape;
Rajee, Abdullah Ola;
Gber, Terkumbur E.;
Arikpo, Temple Okah;
Pembere, Anthony M. S.;
Louis, Hitler

Publication type:

Article

A molecular dynamics simulation of the effect of the toluene catalytic ratios and initial temperature on the catalytic combustion of air/methane inside a microchannel.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05878-4

By:

Badakhshian, Seyed Masoud;
Mehmandoust, Babak;
Toghraie, Davood;
Emami, Sobhan;
Hashemian, Mohammad

Publication type:

Article

A physical organic strategy to predict and interpret stabilities of chemical bonds in energetic compounds for the discovery of thermal-resistant properties.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05877-5

By:

Liu, Haitao;
Chen, Peng;
Huang, Xin;
Wei, Xianfeng

Publication type:

Article

COSMO-RS-based assessment of thermodynamic tools in predicting the polar and non-polar solvents efficiency in vegetable oil extraction.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05876-6

By:

Al-Maari, Mohammed Abobakr;
Hizaddin, Hanee F.;
Salleh, Muhammad Zulhaziman Mat;
Hayyan, Adeeb

Publication type:

Article

Phillyrin: an adipose triglyceride lipase inhibitor supported by molecular docking, dynamics simulation, and pharmacological validation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05875-7

By:

Zhou, Chenyu;
Yan, Lanmeng;
Xu, Jing;
Hamezah, Hamizah Shahirah;
Wang, Tongsheng;
Du, Fangping;
Tong, Xiaohui;
Han, Rongchun

Publication type:

Article

Exploring the binding mechanism of a small molecular Hsp70-Bim PPI inhibitor through molecular dynamic simulation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05874-8

By:

Li, Xin;
Wang, Yuying;
Jiang, Maojun;
Yin, Fangkui;
Zhang, Hong;
Yuan, Linjie;
Liu, Jingjing;
Wang, Xingyu;
Wang, Ziqian;
Zhang, Zhichao

Publication type:

Article

Theoretical investigation of hydrogen sulfide capture from methane binary mixture using s-heptazine-based metal–organic framework.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05873-9

By:

Essalhi, Mohamed;
Ferhi, Najmeddine;
Abidi, Adela

Publication type:

Article

Enhancement of gas adsorption on transition metal ion–modified graphene using DFT calculations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05872-w

By:

Li, Jie;
Fan, Xiaozhen;
Chen, Junjie;
Shi, Guosheng;
Liu, Xing

Publication type:

Article

Computational studies of the influence of auxiliary acceptors in the D-A'-π-A structure of organic dyes on the photovoltaic performance of dye solar cells.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05871-x

By:

Britel, Omar;
Etabti, Hanane;
Fitri, Asmae;
Benjelloun, Adil Touimi;
Benzakour, Mohammed;
Mcharfi, Mohammed

Publication type:

Article

Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05870-y

By:

Shafiq, Faiza;
Mubarik, Adeel;
Rafiq, Mahira;
Alshehri, Saad M.

Publication type:

Article

Anisotropies in electronic densities and electrostatic potentials of Halonium Ions: focus on Chlorine, Bromine and Iodine.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05869-5

By:

Ramasami, Ponnadurai;
Murray, Jane S.

Publication type:

Article

In silico elucidation for the identification of potential phytochemical against ACE-II inhibitors.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05868-6

By:

Gayathiri, Ekambaram;
Prakash, Palanisamy;
Selvam, Kuppusamy;
Pratheep, Thangaraj;
Chaudhari, Somdatta Y.;
Priyadharshini, Subramanian Deepika

Publication type:

Article

Lead-free alternative cation (Ethylammonium) in organometallic perovskites for thermoelectric applications.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05867-7

By:

Dubey, Anusha;
Pandit, Naincy;
Singh, Rashmi;
Joshi, Tarun Kumar;
Choudhary, Banwari Lal;
Kamlesh, Peeyush Kumar;
Al-Qaisi, Samah;
Kumar, Tanuj;
Kaur, Kulwinder;
Verma, Ajay Singh

Publication type:

Article

Computational-based investigation of antioxidative potential polyphenolic compounds of Salvia officinalis L.: combined DFT and molecular docking approaches.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05866-8

By:

Bendaas, Ridha;
Bekkar, Yahia;
Messaadia, Lyamine;
Bourougaa, Lotfi;
Messaoudi, Abdelatif;
Kiamouche, Samir;
Messaoud, Benamira

Publication type:

Article

Structural, electronic and thermoelectric properties of monolayer TiSe2.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05865-9

By:

Paliwal, Uttam;
Tanwar, Pradeep;
Joshi, K. B.

Publication type:

Article

Correction to: Quantum chemical "Aufbau" principles: how to estimate the shape of highly flexible (bio-)polymers? A recursively extendable "chemion picture" of Euler-Hückel-type.

Published in:

2024

By:

Koch, Wolfhard H. G.

Publication type:

Correction Notice

Nano-friction behavior and deformation study of hydroxyapatite in ultra-precision polishing process.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05863-x

By:

Lu, Weixi;
Li, Jiachun

Publication type:

Article

N2 reduction to NH3 on surfaces of Co-Al18P18, Ni-Al21N21, Fe-B24N24, Mn-B27P27, Ti-C60 and Cu-Si72 catalysts.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05862-y

By:

Hsu, Chou-Yi;
Mustafa, Mohammed Ahmed;
Yadav, Anupam;
Batoo, Khalid Mujasam;
Kaur, Mandeep;
Hussain, Sajjad;
Alsaadi, Salim B.;
Al-Tameemi, Ahmed Read;
Hassan, Zahraa F.;
Kadhum, Eftikhaar Hasan;
Alzubaidi, Laith H.;
Nai, Liguan

Publication type:

Article

Structural, elastic, electronic, and optical properties of lead-free halide double perovskites Cs2BꞌBꞌꞌBr6 (BꞌBꞌꞌ: BeMg, CdBe, CdGe, GeMg, GeZn, MgZn): Ab initio calculations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05861-z

By:

Caid, Messaoud;
Rached, Djamel;
Rached, Habib;
Rached, Youcef

Publication type:

Article

Disaggregation of amyloid-beta fibrils via natural metabolites using long timescale replica exchange molecular dynamics simulation studies.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05860-0

By:

Uttarkar, Akshay;
Rao, Vibha;
Bhat, Dhrithi;
Niranjan, Vidya

Publication type:

Article

Total absorption spectrum of benzene aggregates obtained from two different approaches.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05859-7

By:

Montserrat, Ricardo;
Oliveira, Ricardo R.;
Rocha, Alexandre B.

Publication type:

Article

Evaluation of the inhibitory potential of bioactive compounds against SARS-CoV-2 by in silico approach.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05858-8

By:

Rani, J Mariya Sneha;
Akkarshana, P;
Neelaveni, V;
Mohan, Shalini;
Rekha, P. D.;
Rao, Rajas M.;
Muthulakshmi, Lakshmanan

Publication type:

Article

First-principles study of the effects of doping B, N, and O on the photoelectric properties of Cr adsorbed GaS.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05857-9

By:

Yang, Xiaotong;
Liu, Guili;
He, Jianlin;
Wei, Ran;
Ma, Mengting;
Xu, Jingze;
Zhao, Bingcai;
Ru, Yunfan;
Yang, Zhonghua;
Zhang, Guoying

Publication type:

Article

A computational study of H-bonded networks in cyclic water clusters, (H2O)n (n = 3–12).

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05856-w

By:

Zeinalipour-Yazdi, Constantinos D.

Publication type:

Article

Non-relativistic energy equations for diatomic molecules constrained in a deformed hyperbolic potential function.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05855-x

By:

Omugbe, E.;
Eyube, E. S.;
Onate, C. A.;
Njoku, I. J.;
Jahanshir, A.;
Inyang, E. P.;
Emeje, K. O.

Publication type:

Article

First principle study of the effect of doping on the optoelectronic properties of Cr-adsorbed MoS2.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05853-z

By:

Wei, Ran;
Liu, Guili;
Su, Dan;
Ma, Mengting;
Mu, Yansong;
Yang, Zhonghua;
Zhang, Guoying

Publication type:

Article

Influence of chloride salt erosion on the adhesion of asphalt-aggregate interfaces considering mineral anisotropy: insights from molecular dynamics.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05852-0

By:

Sun, Enyong;
Zhao, Yanqing;
Wang, Guozhong

Publication type:

Article

Formic acid stability in different solvents by DFT calculations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05849-9

By:

da Silva Alvim, Raphael;
Esio Bresciani, Antonio;
Alves, Rita Maria Brito

Publication type:

Article

Employing neural density functionals to generate potential energy surfaces.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05834-2

By:

Jijila, B;
Nirmala, V.;
Selvarengan, P.;
Kavitha, D.;
Arun Muthuraj, V;
Rajagopal, A.

Publication type:

Article

Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 3

Study on the electronics and structural properties of transition metal–doped La<sub>2</sub>Mo<sub>2</sub>O<sub>9</sub>.

Electronic structure and optical properties of In- and Vacancy-doped 6H-SiC: a first-principles study.

The regulation of high-energy insensitive compound 2,6-diamino-3,5-dinitropyrazine-1-oxide by external electric field.

A B3LYP-D3 computational study of electronic, structural and torsional dynamic properties of mono-substituted naphthalenes: the effect of the nature and position of substituent.

Temperature-dependent failure of atomically thin MoTe<sub>2</sub>.

Effect of tensile deformation on the optoelectronic properties of black phosphine-doped lithium atoms.

Cobalt group transition metals (TM: Co, Rh, Ir) coordination of S-doped porphyrins (TM_S@PPR) as sensors for molecular SO<sub>2</sub> gas adsorption: a DFT and QTAIM study.

A molecular dynamics simulation of the effect of the toluene catalytic ratios and initial temperature on the catalytic combustion of air/methane inside a microchannel.

A physical organic strategy to predict and interpret stabilities of chemical bonds in energetic compounds for the discovery of thermal-resistant properties.

COSMO-RS-based assessment of thermodynamic tools in predicting the polar and non-polar solvents efficiency in vegetable oil extraction.

Phillyrin: an adipose triglyceride lipase inhibitor supported by molecular docking, dynamics simulation, and pharmacological validation.

Exploring the binding mechanism of a small molecular Hsp70-Bim PPI inhibitor through molecular dynamic simulation.

Theoretical investigation of hydrogen sulfide capture from methane binary mixture using s-heptazine-based metal–organic framework.

Enhancement of gas adsorption on transition metal ion–modified graphene using DFT calculations.

Computational studies of the influence of auxiliary acceptors in the D-A'-π-A structure of organic dyes on the photovoltaic performance of dye solar cells.

Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study.

Anisotropies in electronic densities and electrostatic potentials of Halonium Ions: focus on Chlorine, Bromine and Iodine.

In silico elucidation for the identification of potential phytochemical against ACE-II inhibitors.

Lead-free alternative cation (Ethylammonium) in organometallic perovskites for thermoelectric applications.

Computational-based investigation of antioxidative potential polyphenolic compounds of Salvia officinalis L.: combined DFT and molecular docking approaches.

Structural, electronic and thermoelectric properties of monolayer TiSe<sub>2</sub>.

Correction to: Quantum chemical "Aufbau" principles: how to estimate the shape of highly flexible (bio-)polymers? A recursively extendable "chemion picture" of Euler-Hückel-type.

Nano-friction behavior and deformation study of hydroxyapatite in ultra-precision polishing process.

N<sub>2</sub> reduction to NH<sub>3</sub> on surfaces of Co-Al<sub>18</sub>P<sub>18</sub>, Ni-Al<sub>21</sub>N<sub>21</sub>, Fe-B<sub>24</sub>N<sub>24</sub>, Mn-B<sub>27</sub>P<sub>27</sub>, Ti-C<sub>60</sub> and Cu-Si<sub>72</sub> catalysts.

Structural, elastic, electronic, and optical properties of lead-free halide double perovskites Cs<sub>2</sub>BꞌBꞌꞌBr<sub>6</sub> (BꞌBꞌꞌ: BeMg, CdBe, CdGe, GeMg, GeZn, MgZn): Ab initio calculations.

Disaggregation of amyloid-beta fibrils via natural metabolites using long timescale replica exchange molecular dynamics simulation studies.

Total absorption spectrum of benzene aggregates obtained from two different approaches.

Evaluation of the inhibitory potential of bioactive compounds against SARS-CoV-2 by in silico approach.

First-principles study of the effects of doping B, N, and O on the photoelectric properties of Cr adsorbed GaS.

A computational study of H-bonded networks in cyclic water clusters, (H<sub>2</sub>O)<sub>n</sub> (n = 3–12).

Non-relativistic energy equations for diatomic molecules constrained in a deformed hyperbolic potential function.

First principle study of the effect of doping on the optoelectronic properties of Cr-adsorbed MoS<sub>2</sub>.

Influence of chloride salt erosion on the adhesion of asphalt-aggregate interfaces considering mineral anisotropy: insights from molecular dynamics.

Formic acid stability in different solvents by DFT calculations.

Employing neural density functionals to generate potential energy surfaces.