Works matching IS 16102940 AND DT 2020 AND VI 26 AND IP 12

Results: 24

Halogen bonding interactions in the XC5H4N···YCF3 (X = CH3, H, Cl, CN, NO2; Y = Cl, Br, I) complexes.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04606-y

By:

Sun, Yuanyuan;
Shi, Bo;
Zhang, Xueying;
Zeng, Yanli

Publication type:

Article

Electrocatalysis of molecular oxygen reduction reaction at liquid-liquid interface and DFT computational study of proton transfer from the conjugate acid of 2,2′-dipyridylamineto oxygen.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04605-z

By:

Soleymani-Bonoti, Fatemeh

Publication type:

Article

External electric field reduces the explosive sensitivity: a theoretical investigation into the hydrogen transference kinetics of the NH2NO2∙∙∙H2O complex.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04607-x

By:

Ren, Fu-de;
Shi, Wen-jing;
Cao, Duan-lin;
Li, Yong-xiang;
Zhang, De-hua;
Wang, Xian-feng;
Shi, Zhao-yang

Publication type:

Article

Reaction mechanism of chloramphenicol with hydroxyl radicals for advanced oxidation processes using DFT calculations.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04616-w

By:

Xu, Lejin;
Li, Wuyang;
Ye, Xiuyou;
Zhang, Enhao;
Wang, Chonghao;
Yang, Jun

Publication type:

Article

Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04603-1

By:

Alsalme, Ali;
Pooventhiran, T.;
Al-Zaqri, Nabil;
Rao, D. Jagadeeswara;
Rao, Siriki Srinivasa;
Thomas, Renjith

Publication type:

Article

Theoretical investigation on hydrogen bond interaction between adrenaline and hydrogen sulfide.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04602-2

By:

Mohamed, Amr;
Fahim, Asmaa M.;
Ibrahim, Medhat A.

Publication type:

Article

Structural, electronic, and optical properties of the gallium nitride semiconductor by means of the FP-LAPW method.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04614-y

By:

Gasmi, F. Z.;
Chemam, R.;
Graine, R.;
Boubir, B.;
Meradji, H.

Publication type:

Article

Polynitro-acetone, dimethyl ether, and dimethylamine: a series of potential green and powerful oxidants for propellants.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04613-z

By:

Zhu, Jie;
Zhu, Peng-wei;
Du, Qi-xuan;
Wang, Peng-cheng

Publication type:

Article

In-silico identification of adsorbent for separation of ethane/ethylene mixture.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04612-0

By:

Solanki, Viral A.;
Borah, Bhaskarjyoti

Publication type:

Article

Theoretical study of organic sensitizers based on 2, 6-diphenyl-4H-pyranylidene/1, 3, 4-oxadiazole for dye-sensitized solar cells.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04611-1

By:

Bouzineb, Yassir;
Slimi, Ahmed;
Raftani, Marzouk;
Fitri, Asmae;
Benjelloun, Adil Touimi;
Benzakour, Mohammed;
Mcharfi, Mohammed;
Bouachrine, Mohammed

Publication type:

Article

Correction to: MEAM-based MD calculations of melting temperature for Fe.

Published in:

2020

By:

Jin, Hak-Son;
Kim, Se-Won;
Kim, Kyong-Chol;
Yang, He

Publication type:

Correction Notice

Improving the optical properties of [5] circulene with different electron donors and acceptor substitutions (push-pull system).

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04608-w

By:

Hamidi, Abbas;
Shamlouei, Hamid Reza;
Maleki, Afsaneh;
Mombeini Goodajdar, Bijan

Publication type:

Article

Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04600-4

By:

Bello, Martiniano;
Martínez-Muñoz, Alberto;
Balbuena-Rebolledo, Irving

Publication type:

Article

Molecular basis for drug repurposing to study the interface of the S protein in SARS-CoV-2 and human ACE2 through docking, characterization, and molecular dynamics for natural drug candidates.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04599-8

By:

Alazmi, Meshari;
Motwalli, Olaa

Publication type:

Article

DFT-based investigation of different properties for transition metal-doped germanium TMGen (TM = Ru, Rh; n = 1–20) clusters.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04598-9

By:

Benaida, Meriem;
Aiadi, Kamal Eddine;
Mahtout, Sofiane;
Bentouila, Omar;
Djaadi, Soumaia;
Harb, Moussab

Publication type:

Article

Theoretical study of α, β unsaturated carbonyl thiophene derivatives to investigate optoelectronic properties toward organic photovoltaics.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04597-w

By:

Iftikhar, Tayyaba;
Ali, Usman;
Shoaib, Muhammad

Publication type:

Article

Evaluation of the bound state energies of some diatomic molecules from the approximate solutions of the Schrodinger equation with Eckart plus inversely quadratic Yukawa potential.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04593-0

By:

Ita, Benedict I.;
Louis, Hitler;
Ubana, Emmanuel I.;
Ekuri, Philemena E.;
Leonard, Chinedu U.;
Nzeata, Nelson I.

Publication type:

Article

Strengthening mechanisms of graphene in copper matrix nanocomposites: A molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04595-y

By:

Zhang, Yuhang;
An, Qing;
Li, Jiejie;
Lu, Binbin;
Wu, Wenwang;
Xia, Re

Publication type:

Article

Probing the structural, electronic, and adsorptive properties of Au16O2– clusters.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04589-w

By:

Zhan, Qian;
Tian, Xi-Lin;
Li, Hui-Fang;
Zhang, Han-Chen;
Zhu, Yan;
Feng, Kai;
Fan, Yi-Wei;
Wang, Huai-Qian

Publication type:

Article

Embedded atom method potential for hydrogen on palladium surfaces.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04588-x

By:

Ciufo, Ryan A.;
Henkelman, Graeme

Publication type:

Article

Molecular approach about the effect of water on the electrochemical behaviour of Ag+ ions in urea-choline chloride-water mixture.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04587-y

By:

Bezerra-Neto, João R.;
Bezerra, Lucas L.;
Sousa, Natalia G.;
dos Santos, Luis P. M.;
Marinho, Emmanuel S.;
Monteiro, Norberto K. V.;
Correia, Adriana N.;
de Lima-Neto, Pedro

Publication type:

Article

Search for optimal monomers for fabricating active layers in thin-film composite osmosis membranes by conceptual density functional theory.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04578-z

By:

Mu, Tianwei;
Xi, Yu;
Huang, Manhong;
Chen, Gang

Publication type:

Article

Study on the halogen bond and π-π stacking interaction between fluoro substituted iodobenzene and pyrazine.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04586-z

By:

Zhu, Hongyu;
Wu, Junyong;
Dai, Guoliang

Publication type:

Article

Amine-functionalized ionic liquids for CO2 capture.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 12, p. 1, doi. 10.1007/s00894-020-04563-6

By:

Zhu, Xueying;
Chen, Zijiao;
Ai, Hongqi

Publication type:

Article