Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 8

Results: 51

TD-DFT, DFT, docking, MD simulations, and concentration-dependent SERS investigations of a bioactive trifluoromethyl derivative having human acetylcholinesterase and butyrylcholinesterase in silver colloids.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05679-1

By:

Al-Otaibi, Jamelah S.;
Mary, Y. Sheena;
Mary, Y. Shyma;
Krátký, Martin;
Vinsova, Jarmila;
Mahmood, Tariq;
Gamberini, Maria Cristina;
Rajendran Nair, Deepthi S.

Publication type:

Article

Performance prediction of polymer-fullerene organic solar cells and data mining-assisted designing of new polymers.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05677-3

By:

Xiao, Fei;
Saqib, Muhammad;
Razzaq, Soha;
Mubashir, Tayyaba;
Tahir, Mudassir Hussain;
Moussa, Ihab Mohamed;
El-ansary, Hosam O.

Publication type:

Article

Correction: Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions.

Published in:

2023

By:

Al-Otaibi, Jamelah S.;
Sheena Mary, Y.;
Shyma Mary, Y.;
Thomas, Renjith

Publication type:

Correction Notice

Stability, electronic and catalytic properties of ConMoP(n = 1 ~ 5) clusters: A DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05675-5

By:

Wu, Tinghui;
Fang, Zhigang;
Wang, Zhiyao;
Liu, Li'e;
Song, Jingli;
Song, Jia

Publication type:

Article

Adsorption of industry affiliated gases on buckled aluminene for gas sensing applications.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05674-6

By:

Khan, Muhammad Isa;
Ashfaq, Momina;
Majid, Abdul;
Noor, Laraib;
Alarfaji, Saleh S

Publication type:

Article

Building a new reasonable atomic theory.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05673-7

By:

Zadeh, Dariush Habibollah

Publication type:

Article

Kinetic simulation study of femtosecond laser processing of graphene oxide: first-principles.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05671-9

By:

Zhai, Jianwei;
Cui, Jinye;
Zhang, Jinhua;
Hu, Jun;
Yu, Zhou

Publication type:

Article

Investigation of molecular details of a bacterial cationic amino acid transporter (GkApcT) during arginine transportation using molecular dynamics simulation and umbrella sampling techniques.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05670-w

By:

Afshinpour, Maral;
Parsi, Parinaz;
Mahdiuni, Hamid

Publication type:

Article

DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05668-4

By:

Hassan, Abrar U.;
Sumrra, Sajjad H.;
Zafar, Muddassar;
Mohyuddin, Ayesha;
Noreen, Sadaf;
Güleryüz, Cihat

Publication type:

Article

The ability of twisted nanographene for removal of Pb2+, Hg2+ and Cd2+ ions from wastewater: Computational study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05667-5

By:

Feng, Jie;
Wu, Jianfu

Publication type:

Article

Bond dissociation energies of ethyl valerate and tripropionin.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05666-6

By:

Mukeba, Christian Tshikala;
Isamura, Bienfait Kabuyaya;
Mudogo, Virima;
Katshiatshia, Haddy Mbuyi;
Muya, Jules Tshishimbi

Publication type:

Article

Identification of potential RapJ hits as sporulation pathway inducer candidates in Bacillus coagulans via structure-based virtual screening and molecular dynamics simulation studies.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05664-8

By:

Mirmajid, Seyedeh Habibeh;
Irajie, Cambyz;
Savardashtaki, Amir;
Negahdaripour, Manica;
Nezafat, Navid;
Ghasemi, Younes

Publication type:

Article

Interaction of glycine with Li+ in the (H2O)n (n = 0–8) clusters.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05663-9

By:

Li, Yuan-Yi;
Li, Ren-Zhong;
Wang, Xin-Yu

Publication type:

Article

Enhancing styrene monomer recovery from polystyrene pyrolysis: insights from density functional theory.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05661-x

By:

Karunarathna, Baggya;
Wanniarachchi, Jayamal Damsith;
Prashantha, M. A. B.;
Govender, K. K.

Publication type:

Article

Theoretical analysis on D-π-A triphenylamine-based dyes for dye-sensitized solar cells: effect of π-bridges on the optoelectronic, and photovoltaic properties.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05660-y

By:

Lazrak, Malak;
Toufik, Hamid;
Bouzzine, Si Mohamed;
Ennehary, Sliman;
Lamchouri, Fatima

Publication type:

Article

Porphyrin and phthalocyanine heavy metal removal: overview of theoretical investigation for heterojunction organic solar cell applications.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05659-5

By:

Gara, Rayene;
Zouaghi, Mohamed Oussama;
Arfaoui, Youssef

Publication type:

Article

Amorphous cis-1,4-polybutadiene P–V-T properties from atomistic simulations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05658-6

By:

Shamsieva, Aigul;
Piyanzina, Irina;
Minisini, Benoit

Publication type:

Article

Pd2 and CoPd dimers/N-doped graphene sensors with enhanced sensitivity for CO detection: A first-principles study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05657-7

By:

Sánchez-Rodríguez, E. P.;
Santos-López, G.;
Cruz-Martínez, H.;
Calaminici, P.;
Medina, D. I.

Publication type:

Article

Theoretical research on the dye molecules with different π-bridge structures.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05655-9

By:

Liu, Qun

Publication type:

Article

Interfaces in reinforced epoxy resins: from molecular scale understanding towards mechanical properties.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05654-w

By:

Konrad, Julian;
Zahn, Dirk

Publication type:

Article

Increasing the Photovoltaic Power of the Organic Solar Cells by Structural Modification of the R-P2F-Based Materials.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05652-y

By:

Doust Mohammadi, Mohsen;
Abbas, Faheem;
Arshad, Muhammad;
Shafiq, Faiza;
Louis, Hitler;
Unimuke, Tomsmith O.;
Rasaki, Michael E.

Publication type:

Article

Structural, vibrational and electronic properties of nitrogen-rich 2,4,6-triazide-1,3,5-triazine under high pressure.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05651-z

By:

Xie, Zhi-ming;
Wang, Ting-wei;
Du, Yu-bing;
Lu, Zu-jia;
Wu, Xiao-wei;
Chen, Ya-bin;
Zhang, Jian-Guo

Publication type:

Article

Theoretical insight into the promotion effect of potassium additive on the water-gas shift reaction over low-coordinated Au catalysts.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05649-7

By:

Pang, Ke;
Ren, Ruipeng;
Lv, Yongkang;
Wang, Gui-Chang

Publication type:

Article

Ab initio study of molecular properties of l-tyrosine.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05648-8

By:

Boča, Roman;
Štofko, Juraj;
Imrich, Richard

Publication type:

Article

Identification of inhibitors for Agr quorum sensing system of Staphylococcus aureus by machine learning, pharmacophore modeling, and molecular dynamics approaches.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05647-9

By:

Ramasamy, Monica;
Vetrivel, Aishwarya;
Venugopal, Sharulatha;
Murugesan, Rajeswari

Publication type:

Article

Ortho-para interconversion of nuclear states of H2O through replica transition state: prospect of quantum entanglement at homodromic Bjerrum defect site.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05646-w

By:

Sitha, Sanyasi

Publication type:

Article

Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05645-x

By:

dos Santos, André Flores;
Martins, Mirkos Ortiz;
Lameira, Jerônimo;
de Oliveira Araújo, Jéssica;
Frizzo, Marcela Sagrilo;
Davidson, Carolina Bordin;
de Souza, Diulie Valente;
Machado, Alencar Kolinski;
Mortari, Sérgio Roberto;
Druzian, Daniel Moro;
Tonel, Mariana Zancan;
da Silva, Ivana Zanella;
Fagan, Solange Binotto

Publication type:

Article

Carbon dioxide solubility in choline chloride-based deep eutectic solvents under diverse conditions.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05643-z

By:

Biswas, Rima;
Metya, Atanu Kumar;
Abebe, Kindenew Mesenbet;
Gedf, Sara Admasu;
Melese, Birtukan Tsegaye

Publication type:

Article

Application of density functional theory to study the electronic structure and magnetic behavior of clusters MnPS3 (M = Fe, Co, Ni; n = 0 ~ 3).

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05642-0

By:

Song, Jingli;
Fang, Zhigang;
Liu, Li'e;
Wei, Daixia;
Yuan, Lin

Publication type:

Article

Structures and optical properties of zinc oxide nanoclusters: a combined experimental and theoretical approach.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05641-1

By:

Orek, Cahit;
Keser, Serhat;
Kaygili, Omer;
Zuchowski, Piotr;
Bulut, Niyazi

Publication type:

Article

Prediction of ionic conductivity from adiabatic heating in non-equilibrium molecular dynamics on various test systems.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05640-2

By:

Ungerer, Philippe;
Minisini, Benoit

Publication type:

Article

Peroxidase-like oxidative activity of cobalt-based 1D coordination polymer; experimental and theoretical investigations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05639-9

By:

Bashir, Masrat;
Mantoo, Imtiyaz Ahmad;
Yousuf, Imtiyaz

Publication type:

Article

Multi-scale simulations of the mechanical behaviors of the W-Cu joint interface with a diffusion layer.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05633-1

By:

Chen, Xin;
Xie, Yinan;
Huang, Yuan

Publication type:

Article

Effect of preprocessing and simulation parameters on the performance of molecular docking studies.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05637-x

By:

Callil-Soares, Pedro Henrique;
Biasi, Lilian Caroline Kramer;
Pessoa Filho, Pedro de Alcântara

Publication type:

Article

Aqueous degradation of 6-APA by hydroxyl radical: a theoretical study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05636-y

By:

Aydogdu, Seyda;
Hatipoglu, Arzu

Publication type:

Article

Green synthesis of heterocyclic alkenes using MCM 41 supported perchloric acid catalytic system: characterization and DFT studies.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05635-z

By:

K., Snigdha;
T. N., Mohammed Musthafa;
Asiri, Abdullah M.;
Alamry, Khalid A.;
Asad, Mohammad

Publication type:

Article

Prediction of gaseous medium insulation strength based on electrostatic potential on real space function isosurface.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05634-0

By:

Zhang, Xingyi;
Yang, Shuai;
Liu, Guanping;
Wu, Rui;
Wu, Shaobo;
Wang, Hang

Publication type:

Article

Molecular modeling and simulation of transition metal–doped molybdenum disulfide biomarkers in exhaled gases for early detection of lung cancer.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05638-w

By:

Mian, Shabeer Ahmad;
Hussain, Akbar;
Basit, Abdul;
Rahman, Gul;
Ahmed, Ejaz;
Jang, Joonkyung

Publication type:

Article

Comparative DFT study of methanol decomposition on Mo2C(001) and Mo2C(101) surfaces.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05631-3

By:

Shi, Yun

Publication type:

Article

Molecular basis of two pyrimidine-sulfonylurea herbicides: from supramolecular arrangement to acetolactate synthase inhibition.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05629-x

By:

Aguiar, Antônio S.N.;
Costa, Rogério F.;
Borges, Leonardo L.;
Dias, Lucas D.;
Camargo, Ademir J.;
Napolitano, Hamilton B.

Publication type:

Article

Theoretical insight into different energetic groups on the performance of energetic materials 2,5,7,9-tetranitro-2,5,7,9-tetraazabicyclo[4,3,0]nonane-8-one.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05628-y

By:

Xiao, Tingting;
Chen, Jun;
Xu, Jiani;
Ma, Peng;
Ma, Congming

Publication type:

Article

First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05627-z

By:

Okon, Gideon A.;
Louis, Hitler;
Eno, Ededet A.;
Chukwuemeka, Kelechi;
Agwamba, Ernest C.;
Adeyinka, Adedapo S.

Publication type:

Article

EnCPdock: a web-interface for direct conjoint comparative analyses of complementarity and binding energetics in inter-protein associations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05626-0

By:

Biswas, Gargi;
Mukherjee, Debasish;
Dutta, Nalok;
Ghosh, Prithwi;
Basu, Sankar

Publication type:

Article

A novel imidazole-based azo molecule: synthesis, characterization, quantum chemical calculations, molecular docking, molecular dynamics simulations and ADMET properties.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05625-1

By:

Karabacak Atay, Çiğdem;
Dilek, Ömer;
Tilki, Tahir;
Dede, Bülent

Publication type:

Article

Proton transfer between sulfonic acids and various propylamines by density functional theory calculations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05624-2

By:

Fedorova, Irina V.;
Safonova, Lyubov P.

Publication type:

Article

Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05623-3

By:

Al-Otaibi, Jamelah S.;
Mary, Y. Sheena;
Mary, Y. Shyma;
Thomas, Renjith

Publication type:

Article

Novel fluorine-containing energetic materials: how potential are they? A computational study of detonation performance.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05618-0

By:

Yang, Jing;
Bai, Tiantian;
Guan, Junxia;
Li, Minbei;
Zhen, Ziyu;
Dong, Xiangyi;
Wang, Yahui;
Wang, Yu

Publication type:

Article

Molecular insights of anti-diabetic compounds and its hyaluronic acid conjugates against aldose reductase enzyme through molecular modeling and simulations study—a novel treatment option for inflammatory diabetes.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05616-2

By:

Jayabal, D.;
Jayanthi, S.;
Thirumalaisamy, R.;
Shimu, Mst. Sharmin Sultana

Publication type:

Article

Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05602-8

By:

Borges, Rosivaldo S.;
Aguiar, Christiane P. O.;
Oliveira, Nicole L. L.;
Amaral, Israel N. A.;
Vale, Joyce K. L.;
Chaves Neto, Antonio M. J.;
Queiroz, Auriekson N.;
da Silva, Albérico B. F.

Publication type:

Article

Biotransformation of 1-nitro-2-phenylethane ⟶ 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysis.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05595-4

By:

dos Santos, Neidy S. S.;
Fonseca, Sávio;
Almeida, Franco F.;
Belo, Ezequiel;
Siqueira, Marcelo;
dos Santos Niculau, Edenilson;
Silva, Sebastião;
Santos, Darlisson A.;
Provasi, Patricio F.;
Andrade-Filho, Tarciso;
Gester, Rodrigo;
Cunha, Antonio R.

Publication type:

Article