Works matching IS 16102940 AND DT 2020 AND VI 26 AND IP 10

Results: 37

Capture carcinogenic aromatic compounds by the design of new tweezer compounds: a theoretical study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04558-3

By:

Issa, Ali Abdullah;
Obayes, Hasan R.

Publication type:

Article

The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04556-5

By:

Doust Mohammadi, Mohsen;
Abdullah, Hewa Y.

Publication type:

Article

The micro-wear mechanism of diamond during diamond tool fly-cutting KDP (KH2PO4) from first principle calculations.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04554-7

By:

Hong, Dan;
Zeng, Wei;
Yang, Ning;
Tang, Bin;
Liu, Qi-Jun

Publication type:

Article

Electronic structure and magnetic properties of naphthalene- and stilbene-diimide-bridged diuranium(V) complexes: a theoretical study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04552-9

By:

Boucenina, Seddik;
Belkhiri, Lotfi;
Meskaldji, Samir;
Linguerri, Roberto;
Chambaud, Gilberte;
Boucekkine, Abdou;
Hochlaf, Majdi

Publication type:

Article

Probing the electronic structures and properties of neutral and charged FeSin(−1,0,+1) (n = 1–6) clusters using ccCA theory.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04551-w

By:

Lu, Jun;
Lu, Qinghua;
Yang, Jucai

Publication type:

Article

Charge transfer and opto-electronic properties of some newly designed polycatenar discotic liquid crystal derivatives: a DFT study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04550-x

By:

Nosheen, Bushra;
Perveen, Fouzia;
Ashraf, Zaman;
Bais, Abdul;
Noor, Tayyaba

Publication type:

Article

The hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04549-4

By:

Kuduk-Jaworska, Janina;
Jański, Jerzy J.;
Roszak, Szczepan

Publication type:

Article

Unveiling the mechanism and selectivity of [3+2] cycloaddition reactions of benzonitrile oxide to ethyl trans-cinnamate, ethyl crotonate and trans-2-penten-1-ol through DFT analysis.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04547-6

By:

Abbiche, Khalid;
Acharjee, Nivedita;
Salah, Mohammed;
Hilali, Mustapha;
Laknifli, Abdelatif;
Komiha, Najia;
Marakchi, Khadija

Publication type:

Article

DFT and molecular docking studies of self-assembly of sulfone analogues and graphene.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04546-7

By:

Al-Otaibi, Jamelah S.;
Almuqrin, Aljawhara H.;
Mary, Y. Sheena;
Mary, Y. Shyma;
Alsenoy, C. Van

Publication type:

Article

Sensing and monitoring of edifenphos molecules based on the quantum chemical approach.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04545-8

By:

Zhang, Jingyu;
Wu, Jingbin;
Wu, Liang

Publication type:

Article

Elucidating esterification reaction during deposition of cutin monomers from classical molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04544-9

By:

Bueno, Otto V. M.;
Benítez, J. J.;
San-Miguel, Miguel A.

Publication type:

Article

Heteroatom effects on aromaticity of five-membered rings in acenaphthylene analogs.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04543-w

By:

Nikolić, Jelena Đurđević;
Đorđević, Slađana;
Radenković, Slavko

Publication type:

Article

Effects of heteroatoms in π-conjugated linkers on the optical and electronic properties of modified triphenylamine based dyes: towards DSSCs' applications.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04542-x

By:

Deogratias, Geradius;
Al-Qurashi, Ohoud S.;
Wazzan, Nuha;
Pogrebnaya, Tatiana;
Pogrebnoi, Alexander

Publication type:

Article

Narrow-energy gap conjugated polymers based on benzobisthiadiazole and thiadiazoloquinoxaline: DFT and TDDFT study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04541-y

By:

Civcir, Pervin Ünal;
Özen, Ezgi;
Karadeniz, Can

Publication type:

Article

Modulation of benzofuran structure as a fluorescent probe to optimize linear and nonlinear optical properties and biological activities.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04539-6

By:

Krawczyk, Przemysław

Publication type:

Article

On polarization functions for Gaussian basis sets.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04538-7

By:

Maringolo, Milena Palhares;
Tello, Ana Cristina Mora;
Guimarães, Amanda Ribeiro;
Alves, Júlia Maria Aragon;
das Chagas Alves Lima, Francisco;
Longo, Elson;
da Silva, Albérico Borges Ferreira

Publication type:

Article

Spherical harmonics representation of the potential energy surface for the H2⋯H2 van der Waals complex.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04537-8

By:

Barreto, Patricia R. P.;
Cruz, Ana Claudia P. S.;
Euclides, Henrique O.;
Albernaz, Alessandra F.;
Correa, Eberth

Publication type:

Article

Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04534-x

By:

Zhang, Qihua;
Smalley, Adam;
Zhu, Zhengdan;
Xu, Zhijian;
Peng, Cheng;
Chen, Zhaoqiang;
Yao, Guangmin;
Shi, Jiye;
Zhu, Weiliang

Publication type:

Article

Computational study of the intermolecular interactions and their effect on the UV-visible spectra of the ternary liquid mixture of benzene, ethanol and propylene glycol.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04533-y

By:

Hema;
Bhatt, Tara;
Pant, Tarun;
Dhondiyal, Charu Ch.;
Rana, Meenakshi;
Chowdhury, Papia;
Joshi, G. C.;
Arya, Pratibha;
Tiwari, Himani

Publication type:

Article

Characterization of the adipogenic protein E4orf1 from adenovirus 36 through an in silico approach.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04531-0

By:

Gutiérrez, Alvaro;
Ferreira, Glaucio Monteiro;
Machuca, Juan;
Venthur, Herbert;
Feres, Fausto;
Hirata, Mario Hirouyki;
Hirata, Rosario Dominguez Crespo;
Cerda, Alvaro

Publication type:

Article

Computational study of the thermal decomposition of some oxypropenes.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04530-1

By:

Ruiz, Pablo;
Quijano, Jairo

Publication type:

Article

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, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04529-8

By:

Kovalenko, Andriy;
Neburchilov, Vladimir

Publication type:

Article

Theoretical study of switching characteristics of molecular tweezers based on bis(Zn-salphen).

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04527-w

By:

Li, Hui;
Guan, Qiuping;
Jia, Zishang;
Wang, Xueye

Publication type:

Article

First-principles studies of HF and HCl adsorption over graphene.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04526-x

By:

Ran, Jiwei;
Hao, Xingguang;
Li, Kai;
Wang, Chi;
Song, Xin;
Sun, Xin;
Ning, Ping

Publication type:

Article

In silico studies on the interaction of phage displayed biorecognition element (TFQAFDLSPFPS) with the structural protein VP28 of white spot syndrome virus.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04524-z

By:

Jamalpure, Snehal;
Panditrao, Gauri;
Kulabhusan, Prabir Kumar;
Hameed, A. S. Sahul;
Paknikar, K. M.;
Joshi, Manali;
Rajwade, J. M.

Publication type:

Article

Rotational spectrum simulations of asymmetric tops in an astrochemical context.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04523-0

By:

Santos, Julia C.;
Rocha, Alexandre B.;
Oliveira, Ricardo R.

Publication type:

Article

DFT calculation of hydrothermal mechanism on preparation of MoS2.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04521-2

By:

Huang, He;
Liu, Na;
Wang, Xueying;
Luo, Qinglong;
Huang, Xueli;
Wang, Xuefeng;
Zhong, Mei;
Zhang, Hongyu

Publication type:

Article

A density functional theory study on the electronic and adsorption characteristics of cyclo M9N9 (M = B and Al).

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04520-3

By:

Hou, Xiufang;
Ren, Yuxin;
Fu, Feng

Publication type:

Article

Critical assessment of the FeC and CO bond strength in carboxymyoglobin: a QM/MM local vibrational mode study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04519-w

By:

Freindorf, Marek;
Kraka, Elfi

Publication type:

Article

A quantum study on novel azo-dyes containing a fullerene C60 unit as a smart material for optoelectronic applications.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04516-z

By:

Bagheri Novir, Samaneh;
Aram, Mohammad Reza

Publication type:

Article

π–ring–hole bond around difluoroethyne: stabilization of hydrogen bonding cyclohexamer and dicyclohexamer of ammonia molecules.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04515-0

By:

Lü, Lei;
Liu, Ju;
Wang, Hui;
Jin, Wei Jun

Publication type:

Article

Adsorption of acetylsalicylic acid on the aluminum nitride nanotube in both gas and solvent medium: a DFT study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04514-1

By:

Xiao, Minzhi;
Liu, Peng

Publication type:

Article

PyVibMS: a PyMOL plugin for visualizing vibrations in molecules and solids.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04508-z

By:

Tao, Yunwen;
Zou, Wenli;
Nanayakkara, Sadisha;
Kraka, Elfi

Publication type:

Article

Do weak interactions affect the biological behavior of DNA? A DFT study of CpG island–like chains.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04501-6

By:

Gutiérrez-Flores, Jorge;
Hernández-Lemus, Enrique;
Cortés-Guzmán, Fernando;
Ramos, Estrella

Publication type:

Article

Quasi-planar B36 boron cluster: a new potential basis for ammonia detection.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04486-2

By:

Wang, Zhongqu;
Li, Yingji;
Sheng-Jiang, Gan;
Jing-Hui, Li;
Mei, Xiaoyu;
Rastegar, Somayeh F.

Publication type:

Article

User-friendly interface for fast and easy construction of Dalton input files.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04482-6

By:

Holk, Karin;
Vishart, Andreas L.;
Mikkelsen, Kurt V.

Publication type:

Article

Phosphorene and Na-, Ca-, and Fe-doped phosphorene as candidates for delivery of mercaptopurine and fluorouracil anticancer drugs.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04480-8

By:

Mahboobi, Tahereh;
Zardoost, Mohammad Reza;
Toosi, Mohammad Reza

Publication type:

Article