Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 6

Results: 44

Performance of the DLPNO-CCSD and recent DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04807-z

By:

Gromov, Oleg I.

Publication type:

Article

Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04806-0

By:

Tonel, Mariana Zancan;
Zanella, Ivana;
Fagan, Solange Binotto

Publication type:

Article

Comparison of charge transport and opto-electronic properties of pyrene and anthracene derivatives for OLED applications.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04793-2

By:

Uzun, K.;
Sayın, S.;
Tamer, Ö.;
Çevik, U.

Publication type:

Article

First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04803-3

By:

Li, Wen-Guang;
Gan, Yun-Dan;
Bai, Zhi-Xin;
Zhang, Ming-Jian;
Liu, Fu-Sheng;
Tang, Bin;
Liu, Qi-Jun;
Chang, Xiang-Hui

Publication type:

Article

DFT study of the fouling deposition process in the steam generator by simulating the adsorption of Fe2+ on Fe3O4 (0 0 1).

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04802-4

By:

Pan, Sanchuan;
Ren, Lu;
Xu, Jian;
Shoji, Tetsuo;
Li, Ningning;
Zhang, Tong;
Yu, Hongying;
Sun, Dongbai

Publication type:

Article

Screening and testing potential inhibitors of sulphide gas production by sulphate-reducing bacteria.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04801-5

By:

dos Santos, Elias Silva;
de Azevedo Santos Ferreira, Joalene;
dos Santos, Jacson Nunes;
Chinalia, Fábio Alexandre;
Matos, Josilene Lima;
Coqueiro, Gustavo;
Ramos-de-Souza, Elias;
de Almeida, Paulo Fernando

Publication type:

Article

Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives—wavefunction-dependent properties, molecular docking, and dynamics simulation studies.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04800-6

By:

Mary, Y. Sheena;
Mary, Y. Shyma;
Resmi, K. S.;
Sarala, S.;
Yadav, Rohitash;
Celik, Ismail

Publication type:

Article

Molecular theory considering nuclear potential wells.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04804-2

By:

Zadeh, Dariush Habibollah

Publication type:

Article

In silico structural elucidation of the rabies RNA-dependent RNA polymerase (RdRp) toward the identification of potential rabies virus inhibitors.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04798-x

By:

Kiriwan, Duangnapa;
Choowongkomon, Kiattawee

Publication type:

Article

Theoretical study by DFT of organometallic complexes based on metallocenes active in NLO.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04797-y

By:

Dairi, Madjid;
Elhorri, Abdelkader M.;
Tchouar, Noureddine;
Boumedel, Hichem;
Azizi, Sihem

Publication type:

Article

Cation-Anion Interactions, Stability, and IR Spectra of Dicationic Amino Acid-Based Ionic Liquids Probed Using Density Functional Theory.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04796-z

By:

Shyama, Muraledharan;
Lakshmipathi, Senthilkumar

Publication type:

Article

Theoretical investigations on the antioxidant potential of a non-phenolic compound thymoquinone: a DFT approach.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04795-0

By:

Hossen, Jewel;
Ali, M. Abbas;
Reza, Sultanur

Publication type:

Article

Modelling of an autonomous Nav1.5 channel system as a part of in silico pharmacology study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04799-w

By:

Rayevsky, Alexey;
Samofalova, Dariia O.;
Maximyuk, Oleksandr;
Platonov, Maxim;
Hurmach, Vasyl;
Ryabukhin, Sergey;
Volochnyuk, Dmitriy

Publication type:

Article

Effect of N7-methylation on base pairing patterns of guanine: a DFT study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04792-3

By:

Biswas, Swarnadeep;
Shukla, Pradeep Kumar

Publication type:

Article

DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04791-4

By:

Ishaq, Muhammad;
Shehzad, Rao Aqil;
Yaseen, Muhammad;
Iqbal, Saleem;
Ayub, Khurshid;
Iqbal, Javed

Publication type:

Article

A DFT study on the potential application of pristine, B and N doped carbon nanocones in potassium-ion batteries.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04790-5

By:

Berenjaghi, Hoda Mousavi;
Mansouri, Sakineh;
Beheshtian, Javad

Publication type:

Article

In silico modeling: electronic properties of phosphorene monoflakes and biflakes substituted with Al, Si, and S heteroatoms.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04789-y

By:

de la Garza, Cesar Gabriel Vera;
Rodriguez, Luis Daniel Solis;
Fomine, Serguei;
Vallejo Narváez, Wilmer E.

Publication type:

Article

Identification of amphetamine as a stimulant drug by pristine and doped C70 fullerenes: a DFT/TDDFT investigation.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04788-z

By:

Alipour, Elham;
Maleki, Shabnam;
Razavipour, Negar;
Hajali, Narjes;
Jahani, Seyedehdelaram

Publication type:

Article

Computational study of H2S adsorption on the pristine and transitional metal-doped phosphorene.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04787-0

By:

Molaei, Masoumeh;
Alipour, Saeid;
Targholi, Ehsan;
Farahati, Razieh;
Mousavi-Khoshdel, S. Morteza

Publication type:

Article

Multiscale mechanisms of asphalt performance enhancement by crumbed waste tire rubber: insight from molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04786-1

By:

Hu, Kui;
Yu, Caihua;
Chen, Yujing;
Li, Wei;
Wang, Dandan;
Zhang, Wengang

Publication type:

Article

Computational studies of reactivity descriptors, electronic and nonlinear optical properties of multifunctionalized fullerene ylide with acetylsalicylic acid.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04785-2

By:

Njeumen, Christian Aimé;
Ejuh, Geh Wilson;
Assatse, Yannick Tadjouteu;
Kamsi, Richard Arnaud Yossa;
Ndjaka, Jean Marie Bienvenu

Publication type:

Article

Design of sensitizer with suitable frontier molecular orbital via substitution on starburst triphenylamine derivative.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04784-3

By:

Tang, Shanshan;
Zhou, Qinghua;
Lv, Xiaoli;
Liang, Dadong;
Jin, Ruifa;
Yang, Tianhe

Publication type:

Article

Characterization of titanium influences on structure and thermodynamic stability of novel C20-nTin nanofullerenes (n=1–5): a density functional perspective.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04783-4

By:

Kareem, Rzgar Tawfeeq;
Ahmadi, Sheida;
Rahmani, Zahra;
Ebadi, Abdol Ghaffar;
Ebrahimiasl, Saeideh

Publication type:

Article

Theoretical prediction on photoelectric and supramolecular properties of benzoquinone-tetrathiafulvalene macrocyclic molecules.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04782-5

By:

Yang, Yanwu;
Yang, Zhiyin;
Yan, Yuqing;
Shi, Huizhong;
Xie, Ju

Publication type:

Article

TD-DFT assessment of UV-vis spectra palladium and platinum complexes with thiols and disulfides.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04781-6

By:

Petrov, Alexander I.;
Lutoshkin, Maxim A.

Publication type:

Article

On the derivation of coefficient of Morse potential function for the silicene: a DFT investigation.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04780-7

By:

Nickabadi, S.;
Ansari, R.;
Rouhi, S.;
Aghdasi, P.

Publication type:

Article

Plausible blockers of Spike RBD in SARS-CoV2—molecular design and underlying interaction dynamics from high-level structural descriptors.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04779-0

By:

Basu, Sankar;
Chakravarty, Devlina;
Bhattacharyya, Dhananjay;
Saha, Pampa;
Patra, Hirak K

Publication type:

Article

Radical scavenger competition of alizarin and curcumin: a mechanistic DFT study on antioxidant activity.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04778-1

By:

Sadatsharifi, Malek;
Purgel, Mihály

Publication type:

Article

Mechanical properties of group IV single-walled nanotubes: a finite element approach based on the density functional theory.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04776-3

By:

Dastmard, M.;
Ansari, R.;
Rouhi, S.

Publication type:

Article

Electronic structure and reactivity of tirapazamine as a radiosensitizer.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04771-8

By:

Romero, José;
Maihom, Thana;
Limão-Vieira, Paulo;
Probst, Michael

Publication type:

Article

SF6 decomposed gas sensing performance of van der Waals layered cobalt oxyhydroxide: insights from a computational study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04770-9

By:

Opoku, Francis;
Govender, Penny P.

Publication type:

Article

Role of π conjugation in n-hexylphenothiazine dyes for solar cell—a density functional theory approach.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04769-2

By:

Mohankumar, V.;
Pounraj, P.;
Pandian, M. Senthil;
Ramasamy, P.

Publication type:

Article

Theoretical study of the impact of metal complexation on the reactivity properties of Curcumin and its diacetylated derivative as antioxidant agents.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04768-3

By:

Medigue, Nor El Houda;
Bouakouk-Chitti, Zohra;
Bechohra, Lina Linda;
Kellou-Taïri, Safia

Publication type:

Article

Computational studies on binding, solvent, and pH effects on (S)-propranolol and methacrylic acid complex.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04765-6

By:

Saloni, Julia;
Swami, Shaurya;
Kapusta, Karina;
Hill, Glake A.

Publication type:

Article

Influence of polyethylene glycol plasticizer on the structural and electronic properties of PEO-NaI complex: a density functional study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04763-8

By:

Gupta, Shivani;
Gupta, Abhishek Kumar;
Verma, Mohan L.;
Pandey, B. K.

Publication type:

Article

Ionic bond in hydrogen transferring of the ferrous and/or ferric human/mouse verdoheme oxygenase.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04762-9

By:

Tasharofi, Hamideh;
Asli, Maryam Daghighi;
Jamaat, Parisa Rajabali

Publication type:

Article

Evaluating the covalent binding of carbapenems on BlaC using noncovalent interactions.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04760-x

By:

Sun, Lu;
Fan, Hongjun;
Zhong, Shijun

Publication type:

Article

Vacancy and phonon dispersion properties of Be, Co, Hf, Mg, and Re by modified embedded atom method potentials.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04759-4

By:

Ri, Hyok-Chol;
Jin, Hak-Son;
Cha, Jong-Chol;
Yang, He

Publication type:

Article

Investigation of optical properties for N- and F-doped triangular shaped carbon molecules.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04758-5

By:

Xu, Shuhong;
Tan, Linfeng;
Liu, Fan;
Cui, Yiping;
Wang, Chunlei;
Zhang, Rong

Publication type:

Article

Molecular dynamics simulation of 1-methyl-4,5-dinitroimidazole (MDNI)/1-methyl-3,4,5-trinitropyrazole (MTNP) eutectic mixtures.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04757-6

By:

Wu, Qiuhong;
Jiang, Jun;
Luo, Yiming;
Zhang, Shuhai;
Chen, Yahong

Publication type:

Article

Correlated conformational dynamics of the human GluN1-GluN2A type N-methyl-D-aspartate (NMDA) receptor.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04755-8

By:

Essiz, Sebnem;
Gencel, Melis;
Aktolun, Muhammed;
Demir, Ayhan;
Carpenter, Timothy S.;
Servili, Burak

Publication type:

Article

Analysis of natural compounds against the activity of SARS-CoV-2 NSP15 protein towards an effective treatment against COVID-19: a theoretical and computational biology approach.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04750-z

By:

Motwalli, Olaa;
Alazmi, Meshari

Publication type:

Article

Improving the specificity of organophosphorus hydrolase to acephate by mutagenesis at its binding site: a computational study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04749-6

By:

Badakhshan, Reza;
Mohammadi, Mozafar;
Farnoosh, Gholamreza

Publication type:

Article

Adsorption mechanism and competitive adsorption of As2O3 and NH3 molecules on CuO (111) surface: a DFT study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04745-w

By:

Xing, Jiaying;
Wang, Chunbo;
Si, Tong;
Zhang, Yue;
Xu, Tong

Publication type:

Article