Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 12

Results: 26

Thermal stability of water polyhedra with square faces.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04996-7

By:

Gudkovskikh, Sergey V.;
Kirov, Mikhail V.

Publication type:

Article

Conformational preferences of Ac-Pro-azaXaa-NHMe (Xaa = Asn, Asp, Ala) and the effect of intramolecular hydrogen bonds on their stability in gas phase and solution.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04992-x

By:

El Khabchi, Mouna;
Lahlou, Hiba;
El Adnani, Zineb;
Mcharfi, Mohammed;
Benzakour, Mohammed;
Fitri, Asmae;
Benjelloun, Adil Touimi

Publication type:

Article

Atomistic mechanisms of the tautomerization of the G·C base pairs through the proton transfer: quantum-chemical survey.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04988-7

By:

Brovarets', Ol'ha O.;
Muradova, Alona;
Hovorun, Dmytro M.

Publication type:

Article

DFT calculation, molecular docking, and molecular dynamics simulation study on substituted phenylacetamide and benzohydrazide derivatives.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04987-8

By:

Yele, Vidyasrilekha;
Sigalapalli, Dilep Kumar;
Jupudi, Srikanth;
Mohammed, Afzal Azam

Publication type:

Article

Glycosylation promotes the cancer regulator EGFR-ErbB2 heterodimer formation — molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04986-9

By:

Motamedi, Zahra;
Rajabi-Maham, Hassan;
Azimzadeh Irani, Maryam

Publication type:

Article

Energy and momentum eigenspectrum of the Hulthén-screened cosine Kratzer potential using proper quantization rule and SUSYQM method.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04965-0

By:

Purohit, Kaushal R.;
Parmar, Rajendrasinh H.;
Rai, Ajay Kumar

Publication type:

Article

Ab initio simulations of black and blue phosphorene functionalised with chemical groups for biomolecule anchoring.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04961-4

By:

Ledur, Cristian M.;
Zanella, Ivana;
Fagan, Solange B.

Publication type:

Article

Quantum chemical study of reaction mechanism between plutonium and nitrogen.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04983-y

By:

Zhao, Zhao-Yang;
Wang, Guo-Liang;
Chen, Xu-Dan;
Qi, Chun-Bao;
Sun, Xin-Li

Publication type:

Article

Adsorption and dehydration of ethanol on isomorphously B, Al, and Ga substituted H-ZSM-5 zeolite: an embedded ONIOM study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04979-8

By:

Maeboonruan, Nattida;
Boekfa, Bundet;
Maihom, Thana;
Treesukol, Piti;
Kongpatpanich, Kanokwan;
Namuangruk, Supawadee;
Probst, Michael;
Limtrakul, Jumras

Publication type:

Article

A correction into "Theoretical prediction of the trigger linkage, cage strain and explosive sensitivity of CL-20 in the external electric fields".

Published in:

2021

By:

Ren, Fu-de;
Sun, Kang-bo

Publication type:

Correction Notice

Theoretical investigation into the solvent effect on the thermal decomposition of RDX in tetrahydrofuran, acetone, toluene, and benzene.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04966-z

By:

Ren, Fu-de;
Cao, Xiong;
Cui, Yu-tong

Publication type:

Article

Sulfonated melanin derivatives: theoretical evaluation of local reactivities and chemical structures.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04982-z

By:

Cuba, João P. B.;
Alves, Gabriel G. B.;
Galindo, Levy A.;
Paulin, João V.;
Batagin-Neto, Augusto

Publication type:

Article

Theoretical investigation of substituent effects on the relative stabilities and electronic structure of [BnXn]2− clusters.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04980-1

By:

Tahaoğlu, Duygu;
Alkan, Fahri;
Durandurdu, Murat

Publication type:

Article

Improving the antioxidant activity of natural antioxidant honokiol by introducing the amino group.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04977-w

By:

Liu, Xiaohu;
Li, Yuanzuo;
Yang, Qilei;
Cai, Hongda;
Wang, Lingling;
Zhao, Xiuhua

Publication type:

Article

Ab initio study of the biogenic amino acids.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04976-x

By:

Vranovičová, Beata;
Boča, Roman

Publication type:

Article

A theoretical investigation of decorated novel triazoles as DSSCs in PV devices.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04975-y

By:

Coetzee, Louis-Charl Cloete;
Adeyinka, Adedapo Sunday;
Magwa, Nomampondo

Publication type:

Article

Comment on "Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts".

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04974-z

By:

Gusarov, Sergey

Publication type:

Article

Catalytic oxidation of CH4 into CH3OH using C24N24-supported single-atom catalyst.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04971-2

By:

Zhang, Shujie;
Lv, Xiaojing;
Wang, Junkai;
Wang, Tianqi;
Shan, Jingyi

Publication type:

Article

Substitution effects via aromaticity, polarizability, APT, AIM, IR analysis, and hydrogen adsorption in C20-nTin nanostructures: a DFT survey.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04943-6

By:

Cao, Yan;
Ebadi, Abdol Ghaffar;
Rahmani, Zahra;
Heravi, Mohammad Reza Poor;
Vessally, Esmail

Publication type:

Article

Long-bonding and bonding nature in noble gas insertion compounds MNgBY of transition metal-boron bond.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04970-3

By:

Liu, Yan Tao;
Li, An Yong

Publication type:

Article

Destabilization of the Alzheimer's amyloid-β peptide by a proline-rich β-sheet breaker peptide: a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04968-x

By:

Kanchi, Pavan Krishna;
Dasmahapatra, Ashok Kumar

Publication type:

Article

Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04962-3

By:

Vakili, Mohammad;
Romano, Elida;
Darugar, Vahidreza;
Brandán, Silvia Antonia

Publication type:

Article

First-principles studies on two-dimensional B3O3 adsorbent as a potential drug delivery platform for TEPA anticancer drug.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04930-x

By:

Rahimi, Rezvan;
Solimannejad, Mohammad;
Ehsanfar, Zeynab

Publication type:

Article

Quantum chemical studies of mercaptan gas detection with calcium oxide nanocluster.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04959-y

By:

Heravi, Mohammad Reza Poor;
Ebadi, Abdol Ghaffar;
Amini, Issa;
Mahmood, H. K.;
Alsobaei, S. A.;
Mohamadi, Ali

Publication type:

Article

Predicting bilayer B50, B52, B56, and B58: structural evolution in bilayer B48–B72 clusters.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04954-3

By:

Yan, Qiao-Qiao;
Pei, Ling;
Li, Si-Dian

Publication type:

Article

Effects of geometrical parameters and functionalization percentage on the mechanical properties of oxygenated single-walled carbon nanotubes.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04946-3

By:

Eghbalian, Mohesn;
Ansari, Reza;
Rouhi, Saeed

Publication type:

Article

Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 12

Thermal stability of water polyhedra with square faces.

Conformational preferences of Ac-Pro-azaXaa-NHMe (Xaa = Asn, Asp, Ala) and the effect of intramolecular hydrogen bonds on their stability in gas phase and solution.

Atomistic mechanisms of the tautomerization of the G·C base pairs through the proton transfer: quantum-chemical survey.

DFT calculation, molecular docking, and molecular dynamics simulation study on substituted phenylacetamide and benzohydrazide derivatives.

Glycosylation promotes the cancer regulator EGFR-ErbB2 heterodimer formation — molecular dynamics study.

Energy and momentum eigenspectrum of the Hulthén-screened cosine Kratzer potential using proper quantization rule and SUSYQM method.

Ab initio simulations of black and blue phosphorene functionalised with chemical groups for biomolecule anchoring.

Quantum chemical study of reaction mechanism between plutonium and nitrogen.

Adsorption and dehydration of ethanol on isomorphously B, Al, and Ga substituted H-ZSM-5 zeolite: an embedded ONIOM study.

A correction into "Theoretical prediction of the trigger linkage, cage strain and explosive sensitivity of CL-20 in the external electric fields".

Theoretical investigation into the solvent effect on the thermal decomposition of RDX in tetrahydrofuran, acetone, toluene, and benzene.

Sulfonated melanin derivatives: theoretical evaluation of local reactivities and chemical structures.

Theoretical investigation of substituent effects on the relative stabilities and electronic structure of [B<sub>n</sub>X<sub>n</sub>]<sup>2−</sup> clusters.

Improving the antioxidant activity of natural antioxidant honokiol by introducing the amino group.

Ab initio study of the biogenic amino acids.

A theoretical investigation of decorated novel triazoles as DSSCs in PV devices.

Comment on "Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO<sub>2</sub> reduction on Cu-, Cu<sub>2</sub>O-, Fe-, and Fe<sub>3</sub>O<sub>4</sub>-based nanocatalysts".

Catalytic oxidation of CH<sub>4</sub> into CH<sub>3</sub>OH using C<sub>24</sub>N<sub>24</sub>-supported single-atom catalyst.

Substitution effects via aromaticity, polarizability, APT, AIM, IR analysis, and hydrogen adsorption in C<sub>20-n</sub>Ti<sub>n</sub> nanostructures: a DFT survey.

Long-bonding and bonding nature in noble gas insertion compounds MNgBY of transition metal-boron bond.

Destabilization of the Alzheimer's amyloid-β peptide by a proline-rich β-sheet breaker peptide: a molecular dynamics simulation study.

Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations.

First-principles studies on two-dimensional B<sub>3</sub>O<sub>3</sub> adsorbent as a potential drug delivery platform for TEPA anticancer drug.

Quantum chemical studies of mercaptan gas detection with calcium oxide nanocluster.

Predicting bilayer B<sub>50</sub>, B<sub>52</sub>, B<sub>56</sub>, and B<sub>58</sub>: structural evolution in bilayer B<sub>48</sub>–B<sub>72</sub> clusters.

Effects of geometrical parameters and functionalization percentage on the mechanical properties of oxygenated single-walled carbon nanotubes.