Works matching IS 16102940 AND DT 2017 AND VI 23 AND IP 10

Results: 29

DFT study of benzyl alcohol/TiO interfacial surface complex: reaction pathway and mechanism of visible light absorption.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3451-4

By:

Zhao, Lei;
Gu, Feng;
Kim, Minjae;
Miao, Maosheng;
Zhang, Rui-Qin

Publication type:

Article

Structural, mechanical properties, and vibrational spectra of LLM-105 under high pressures from a first-principles study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3446-1

By:

Zong, He-Hou;
Zhang, Lei;
Zhang, Wei-bin;
Jiang, Sheng-Li;
Yu, Yi;
Chen, Jun

Publication type:

Article

Assessment of the isodesmic method in the calculation of standard reduction potential of copper complexes.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3469-7

By:

Chaparro, Diego;
Alí-Torres, Jorge

Publication type:

Article

A comparative theoretical study on the electrical and nonlinear optical properties of Li atom adsorbed on AlN and BN single-walled nanotubes.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3460-3

By:

Hou, Na;
Wu, Yuan-Yuan;
Wei, Qing;
Liu, Xiao-Li;
Ma, Xiao-Juan;
Zhang, Min;
Zhang, Jing-Juan;
Wang, Bing-Qiang;
Wu, Hai-Shun

Publication type:

Article

Computational study on acetophenone in amorphous polyethylene.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3447-0

By:

Iwata, Shinya;
Uehara, Hiroaki;
Takada, Tatsuo

Publication type:

Article

The permeability enhancing mechanism of menthol on skin lipids: a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3457-y

By:

Wang, Huanjie;
Meng, Fancui

Publication type:

Article

The crystal density of nitrogen cubane and other polynitrogen species.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3454-1

By:

Moxnes, John

Publication type:

Article

Polarization, donor-acceptor interactions, and covalent contributions in weak interactions: a clarification.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3473-y

By:

Clark, Timothy

Publication type:

Article

Carbon dioxide capture by planar (AlN) clusters ( n=3-5).

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3459-9

By:

Guo, Chen;
Wang, Chong

Publication type:

Article

Investigation of the 'double cross' splitting mechanism of single-crystal diamond under nanoindentation via molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3467-9

By:

Wang, Linyuan;
Ke, Hao;
Ma, Jie;
Liu, Jian

Publication type:

Article

Discovering protein−ligand chalcogen bonding in the protein data bank using endocyclic sulfur-containing heterocycles as ligand search subsets.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3452-3

By:

Mitchell, Miguel

Publication type:

Article

Calculating the geometry and Raman spectrum of physiological bis( l-histidinato)copper(II): an assessment of DFT functionals for aqueous and isolated systems.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3448-z

By:

Sabolović, Jasmina;
Ramek, Michael;
Marković, Marijana

Publication type:

Article

A CASSCF/CASPT2 investigation on electron detachments from ScSi ( n = 4-6) clusters.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3461-2

By:

Nguyen, Minh;
Tran, Quoc;
Tran, Van

Publication type:

Article

Intrinsic structural variability in GNRA-like tetraloops: insight from molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3470-1

By:

Mukherjee, Debasish;
Bhattacharyya, Dhananjay

Publication type:

Article

Complexes of arzanol with a Cu ion: a DFT study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3443-4

By:

Mammino, Liliana

Publication type:

Article

Ion-induced alterations of the local hydration environment elucidate Hofmeister effect in a simple classical model of Trp-cage miniprotein.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3471-0

By:

Násztor, Z.;
Dér, A.;
Bogár, F.

Publication type:

Article

Comparative studies on structures, mechanical properties, sensitivity, stabilities and detonation performance of CL-20/TNT cocrystal and composite explosives by molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3455-0

By:

Hang, Gui-yun;
Yu, Wen-li;
Wang, Tao;
Wang, Jin-tao;
Li, Zhen

Publication type:

Article

N $_{3}^{-}$ azide anion confined inside finite-size carbon nanotubes.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3468-8

By:

Battaglia, Stefano;
Evangelisti, Stefano;
Faginas-Lago, Noelia;
Leininger, Thierry

Publication type:

Article

New consensus multivariate models based on PLS and ANN studies of sigma-1 receptor antagonists.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3444-3

By:

Oliveira, Aline;
Lipinski, Célio;
Pereira, Estevão;
Honorio, Kathia;
Oliveira, Patrícia;
Weber, Karen;
Romero, Roseli;
Sousa, Alexsandro;
Silva, Albérico

Publication type:

Article

DFT study of anisotropy effects on the electronic properties of diamond nanowires with nitrogen-vacancy center.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3462-1

By:

Solano, Jesús;
Baños, Alejandro;
Durán, Álvaro;
Quiroz, Eliel;
Irisson, Miguel

Publication type:

Article

Bond length pattern associated with charge carriers in armchair graphene nanoribbons.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3465-y

By:

Teixeira, Jonathan;
Oliveira Neto, Pedro;
Cunha, Wiliam;
Ribeiro, Luiz;
Silva, Geraldo

Publication type:

Article

d(A)d(T) and d(G)d(C) B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3449-y

By:

Gorb, Leonid;
Zubatiuk, Tatiana;
Zubatyuk, Roman;
Hovorun, Dmytro;
Leszczynski, Jerzy

Publication type:

Article

Computational study of vicarious nucleophilic substitution reactions.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3464-z

By:

Meneses, Lorena;
Morocho, Shirley;
Castellanos, Alejandra;
Cuesta, Sebastián

Publication type:

Article

Rational redesign of a cation···π···π stacking at cardiovascular Fbw7-Skp1 complex interface and its application for deriving self-inhibitory peptides to disrupt the complex interaction.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3456-z

By:

Zhou, Jing;
Wang, Yao-Sheng

Publication type:

Article

An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3458-x

By:

Sajid, Hasnain;
Mahmood, Tariq;
Ayub, Khurshid

Publication type:

Article

Non-linearity of the Hartree-Fock equations. Multiple Hartree-Fock solutions.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3463-0

By:

Andrade, Micael;
Sobrinho, Antonio;
Malbouisson, Luiz

Publication type:

Article

Conformational rearrangement of 1,2-d(GG) intrastrand cis-diammineplatinum crosslinked DNA is driven by counter-ion penetration within the minor groove of the modified site.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3445-2

By:

Gantchev, Tsvetan;
Petkov, Peicho;
Hunting, Darel

Publication type:

Article

Simulations and experimental investigations of the competitive adsorption of CH and CO on low-rank coal vitrinite.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3442-5

By:

Yu, Song;
Bo, Jiang;
Jiahong, Li

Publication type:

Article

Computational investigation of the microstructural characteristics and physical properties of glycerol-based deep eutectic solvents.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3450-5

By:

Aissaoui, Tayeb;
Benguerba, Yacine;
AlOmar, Mohamed;
AlNashef, Inas

Publication type:

Article