Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 7

Results: 23

The validation of predictive potential via the system of self-consistent models: the simulation of blood–brain barrier permeation of organic compounds.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05632-2

By:

Toropova, Alla P.;
Toropov, Andrey A.;
Roncaglioni, Alessandra;
Benfenati, Emilio;
Leszczynska, Danuta;
Leszczynski, Jerzy

Publication type:

Article

Conceptual DFT, machine learning and molecular docking as tools for predicting LD50 toxicity of organothiophosphates.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05630-4

By:

Rangel-Peña, Uriel J.;
Zárate-Hernández, Luis A.;
Camacho-Mendoza, Rosa L.;
Gómez-Castro, Carlos Z.;
González-Montiel, Simplicio;
Pescador-Rojas, Miriam;
Meneses-Viveros, Amilcar;
Cruz-Borbolla, Julián

Publication type:

Article

First-principle calculations to investigate structural, electronic, mechanical, optical, and thermodynamic features of promising (La, In)-doped AlSb for optoelectronic applications.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05622-4

By:

Moin, Muhammad;
Anwar, Abdul Waheed;
Ahmad, M. Ashfaq;
Yaseen, Maria;
Ilays, Usman;
Nabi, Shafqat;
Ali, Anwar;
Ali, Shahid;
Hassan, Junaid

Publication type:

Article

Impact of point vacancy defects on vibrational behaviour of three-walled carbon nanotubes.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05621-5

By:

Ardeshana, Bhavik;
Jani, Umang;
Patel, Ajay

Publication type:

Article

Understanding the selection of catalytic pathway on graphene-supported nitrogen coordinated Ru-atom by ab initio molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05620-6

By:

Ma, Wenqiang;
Jing, Cuiyu;
Wu, Ping;
Li, Weiyin

Publication type:

Article

Photoelectric structure and magnetic changes caused by niobium disulfide adsorbing (non)-metal atoms under defects.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05619-z

By:

Ni, JunJie;
Yang, Lu

Publication type:

Article

Identification and sensing of hydrogen fluoride (HF) on aluminum phosphide (Al24P24) nanocage in both gas and water phases: electronic study via density-functional theory computations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05617-1

By:

Abbas, Ali Kareem;
Kamona, Suhair Mohammad Husein;
Ghazuan, Tiba;
Hashim, Furqan S.;
Kamal, Hiba Rafid;
Abed, Hussein Najm;
Zabibah, Rahman S.;
Wu, Jianfu

Publication type:

Article

Tuning the transport properties of tetracene-based single-molecule junctions with chemical or structural variation of side and anchoring groups.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05615-3

By:

Kaur, Rupendeep;
Kaur, Sukhdeep;
Randhawa, Deep Kamal Kaur;
Sharma, Rahul

Publication type:

Article

Computational exploration of Cu(II)-en chelate-catalyzed hydrolysis of O-isopropyl methylphosphonofluoridate.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05614-4

By:

Khan, Md Abdul Shafeeuulla;
Bhanuchander, Nellore;
Reddy, Jaggavarapu Satyanarayana;
Anna, Venkateswaara Rao;
Ganguly, Bishwajit

Publication type:

Article

Colloidal stability of graphene in aqueous medium: a theoretical approach through molecular dynamics.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05613-5

By:

Montes-Zavala, I.;
Castrejón-González, E. O.;
González-Calderón, J. A.;
Rico-Ramírez, V.

Publication type:

Article

Ab initio study of water anchored in graphene pristine and vacancy-type defects.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05611-7

By:

Tonel, Mariana Zancan;
Abal, João Pedro Kleinubing;
Fagan, Solange Binotto;
Barbosa, Marcia Cristina

Publication type:

Article

Molecular dynamics investigation, Hirshfeld surface analysis, and molecular docking studies by quantum chemical evaluation of new novel NLO 5-hydroxy-3,6,7,8-tetramethoxyflavone.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05610-8

By:

Parimala, K.

Publication type:

Article

In silico identification of novel stilbenes analogs for potential multi-targeted drugs against Alzheimer's disease.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05609-1

By:

Firdoos, Sundas;
Dai, Rongji;
Tahir, Rana Adnan;
Khan, Zahid Younas;
Li, Hui;
Zhang, Jun;
Ni, Junjun;
Quan, Zhenzhen;
Qing, Hong

Publication type:

Article

Adsorption of folic acid molecule on diphenylalanine peptide nanohole as a drug delivery in cancer treatment: a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05594-5

By:

Marnani, Maryam Beheshti;
Oftadeh, Mohsen;
Sohrabi, Nasrin

Publication type:

Article

On the mechanical, electronic, and optical properties of the boron nitride analog for the recently synthesized biphenylene network: a DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05606-4

By:

Monteiro, F. F.;
Giozza, W. F.;
Júnior, R. T. de Sousa;
de Oliveira Neto, P. H.;
Júnior, L. A. Ribeiro;
Júnior, M. L. Pereira

Publication type:

Article

Molecular dynamics simulation of CL20/DNDAP cocrystal-based PBXs.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05605-5

By:

Mao, Jian-sen;
Wang, Bao-guo;
Chen, Ya-fang;
Fu, Jian-bo;
Tian, Xing;
Ye, Bao-yun

Publication type:

Article

Theoretical studies of Zn2+ complexes with alkyl xanthate ligands: a thermochemical, electronic energy decomposition, and natural bond orbital analysis.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05604-6

By:

de Miranda, Daniella B.;
Quintal, Susana;
Ferreira, Glaucio B.

Publication type:

Article

A computational and laboratory approach for the investigation of interactions of peptide conjugated natural terpenes with EpHA2 receptor.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05596-3

By:

Goncalves, Beatriz G.;
Banerjee, Ipsita A.

Publication type:

Article

Novel octa-graphene-like structures based on GaP and GaAs.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05608-2

By:

Laranjeira, José A. S.;
Martins, Nicolas F.;
Azevedo, Sérgio A.;
Fabris, Guilherme S. L.;
Sambrano, Julio R.

Publication type:

Article

On the structural, electronic, and optical properties of L-histidine crystal: a DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05580-x

By:

Pereira, F. A. R.;
Macedo-Filho, A.;
Silva, A. M.;
Frazão, N. F.;
Sarmento, R. G.;
Lima, K. A. L.;
Melo, J. J. S.;
Pereira Junior, M. L.;
Ribeiro Junior, L. A.;
Freire, V. N.

Publication type:

Article

Correction to: Bound state solutions of Schrödinger equation with Modified Mobius Square Potential (MMSP) and its thermodynamic properties.

Published in:

2023

By:

Okorie, Uduakobong S.;
Ikot, Akpan N.;
C.Onyeaju, Michael;
Chukwuocha, Ephraim O.

Publication type:

Correction Notice

Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular I2- anion including breit interactions.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05564-x

By:

de Macedo, Luiz Guilherme Machado;
de Castro Vieira, Yasmin Celen;
de Oliveira, Rhuiago Mendes;
Gargano, Ricardo

Publication type:

Article

A first-principles study of electronic and magnetic properties of 4d transition metals doped in Wurtzite GaN for spintronics applications.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05529-0

By:

Shilkar, Omkar A.;
Adhikari, Rajendra;
Sappati, Subrahmanyam;
Godi, Shreya;
Desai, Ashish M.

Publication type:

Article

Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 7

The validation of predictive potential via the system of self-consistent models: the simulation of blood–brain barrier permeation of organic compounds.

Conceptual DFT, machine learning and molecular docking as tools for predicting LD<sub>50</sub> toxicity of organothiophosphates.

First-principle calculations to investigate structural, electronic, mechanical, optical, and thermodynamic features of promising (La, In)-doped AlSb for optoelectronic applications.

Impact of point vacancy defects on vibrational behaviour of three-walled carbon nanotubes.

Understanding the selection of catalytic pathway on graphene-supported nitrogen coordinated Ru-atom by ab initio molecular dynamics simulation.

Photoelectric structure and magnetic changes caused by niobium disulfide adsorbing (non)-metal atoms under defects.

Identification and sensing of hydrogen fluoride (HF) on aluminum phosphide (Al<sub>24</sub>P<sub>24</sub>) nanocage in both gas and water phases: electronic study via density-functional theory computations.

Tuning the transport properties of tetracene-based single-molecule junctions with chemical or structural variation of side and anchoring groups.

Computational exploration of Cu(II)-en chelate-catalyzed hydrolysis of O-isopropyl methylphosphonofluoridate.

Colloidal stability of graphene in aqueous medium: a theoretical approach through molecular dynamics.

Ab initio study of water anchored in graphene pristine and vacancy-type defects.

Molecular dynamics investigation, Hirshfeld surface analysis, and molecular docking studies by quantum chemical evaluation of new novel NLO 5-hydroxy-3,6,7,8-tetramethoxyflavone.

In silico identification of novel stilbenes analogs for potential multi-targeted drugs against Alzheimer's disease.

Adsorption of folic acid molecule on diphenylalanine peptide nanohole as a drug delivery in cancer treatment: a molecular dynamics simulation study.

On the mechanical, electronic, and optical properties of the boron nitride analog for the recently synthesized biphenylene network: a DFT study.

Molecular dynamics simulation of CL20/DNDAP cocrystal-based PBXs.

Theoretical studies of Zn<sup>2+</sup> complexes with alkyl xanthate ligands: a thermochemical, electronic energy decomposition, and natural bond orbital analysis.

A computational and laboratory approach for the investigation of interactions of peptide conjugated natural terpenes with EpHA2 receptor.

Novel octa-graphene-like structures based on GaP and GaAs.

On the structural, electronic, and optical properties of L-histidine crystal: a DFT study.

Correction to: Bound state solutions of Schrödinger equation with Modified Mobius Square Potential (MMSP) and its thermodynamic properties.

Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular I2- anion including breit interactions.

A first-principles study of electronic and magnetic properties of 4d transition metals doped in Wurtzite GaN for spintronics applications.