Works matching IS 16102940 AND DT 2017 AND VI 23 AND IP 1

Results: 33

Reliable prediction of adsorption isotherms via genetic algorithm molecular simulation.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-017-3206-2

By:

LoftiKatooli, L.;
Shahsavand, A.

Publication type:

Article

Modeling of low temperature adsorption of hydrogen in carbon nanopores.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3202-y

By:

Rogacka, Justyna;
Firlej, Lucyna;
Kuchta, Bogdan

Publication type:

Article

Application of semiempirical electronic structure theory to compute the force generated by a single surface-mounted switchable rotaxane.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3201-z

By:

Sohlberg, Karl;
Bazargan, Gloria;
Angelo, Joseph P.;
Lee, Choongkeun

Publication type:

Article

Well-defined linear Aun (n = 2–4) chains encapsulated in SWCNTs: a DFT study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3200-0

By:

Liu, Yiliang;
Hua, Yawen;
Yan, Anying;
Wu, Shuang;
Kong, Fanjie

Publication type:

Article

Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3199-2

By:

Fodil, Rachida;
Sekkal-Rahal, Majda;
Sayede, Adlane

Publication type:

Article

A theoretical study of the inhibition effect of PAMAM molecule on silica scale.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-017-3208-0

By:

Chen, Chunyu;
Bai, Ni;
Zhang, Yan;
Jiao, Lina;
Xia, Mingzhu;
Chen, Gang

Publication type:

Article

Enhanced visible-light response of metal-free doped bulk h-BN as potential efficient photocatalyst: a computational study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3198-3

By:

Wang, Fang;
Cao, Yuehan;
Wei, Shiqian;
Zhou, Ying

Publication type:

Article

Theoretical characterization on photoelectric properties of benzothiadiazole- and fluorene-based small molecule acceptor materials for the organic photovoltaics.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3205-8

By:

Sui, Mingyue;
Li, Shuangbao;
Pan, Qingqing;
Sun, Guangyan;
Geng, Yun

Publication type:

Article

DFT study on the effects of catalysis by β-cyclodextrin in the reaction of p-nitrophenyl acetate.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3197-4

By:

Cheng, Yamei;
Wang, Xueye;
Li, Weiwei;
Chang, Dan

Publication type:

Article

Computational identification of novel entry inhibitor scaffolds mimicking primary receptor CD4 of HIV-1 gp120.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3189-4

By:

Andrianov, Alexander M.;
Kashyn, Ivan A.;
Tuzikov, Alexander V.

Publication type:

Article

DFT and TDDFT investigation of the Schiff base formed by tacrine and saccharin.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3195-6

By:

Acar, Nursel;
Selçuki, Cenk;
Coşkun, Emine

Publication type:

Article

Docking and molecular dynamics studies on triclosan derivatives binding to FabI.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3192-9

By:

Yang, Xuyun;
Lu, Junrui;
Ying, Ming;
Mu, Jiangbei;
Li, Peichun;
Liu, Yue

Publication type:

Article

Methylenecyclopropene: local vision of the first 1B2 excited state.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3191-x

By:

Racine, Julien;
Touadjine, Mohamed Abdelhak;
Rahmouni, Ali;
Humbel, Stéphane

Publication type:

Article

A quantum chemistry evaluation of the stereochemical activity of the lone pair in PbII complexes with sequestering ligands.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3190-y

By:

Moncomble, Aurélien;
Cornard, Jean-Paul;
Meyer, Michel

Publication type:

Article

DFT study of water adsorption on lignite molecule surface.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3194-7

By:

Gao, Zhengyang;
Ding, Yi;
Yang, Weijie;
Han, Wentao

Publication type:

Article

Theoretical insights into the effects of molar ratios on stabilities, mechanical properties, and detonation performance of CL-20/HMX cocrystal explosives by molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3193-8

By:

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

Publication type:

Article

Interactions of calcium with the external surfaces of fullerenes and endofullerenes doped with radioactive sodium iodide.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3187-6

By:

Valderrama, Alejandro;
Reynoso, Radamés;
Gómez, Raúl W.;
Marquina, Vivianne;
Romero, Martín

Publication type:

Article

Atomistic study of mono/multi-atomic vacancy defects on the mechanical characterization of boron-doped graphene sheets.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3176-9

By:

Setoodeh, A. R.;
Badjian, H.;
Jahromi, H. Shirzadi

Publication type:

Article

Molecular dynamics study of nitrogen diffusion in nanocrystalline iron.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3174-y

By:

Razmara, Naiyer;
Mohammadzadeh, Roghayeh

Publication type:

Article

Mechanisms for nickel(0)/N-heterocyclic carbene-catalyzed intramolecular alkene hydroacylation: insights from a DFT study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3186-7

By:

Meng, Qingxi;
Wang, Fen

Publication type:

Article

Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3184-9

By:

Maia, Eduardo Habib Bechelane;
Campos, Vinícius Alves;
dos Reis Santos, Bianca;
Costa, Marina Santos;
Lima, Iann Gabriel;
Greco, Sandro J.;
Ribeiro, Rosy I. M. A.;
Munayer, Felipe M.;
da Silva, Alisson Marques;
Taranto, Alex Gutterres

Publication type:

Article

Comparative simulation study of chemical synthesis of functional DADNE material.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3182-y

By:

Liu, Min Hsien;
Liu, Chuan Wen

Publication type:

Article

How do halogen bonds (S–O⋯I, N–O⋯I and C–O⋯I) and halogen–halogen contacts (C–I⋯I–C, C–F⋯F–C) subsist in crystal structures? A quantum chemical insight.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3181-z

By:

Pandiyan, B. Vijaya;
Deepa, P.;
Kolandaivel, P.

Publication type:

Article

Reactivity and regioselectivity in reactions of methyl and ethyl azides with cyclooctynes: activation strain model and energy decomposition analysis.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3178-7

By:

de S. Vilhena, Felipe;
de M. Carneiro, José Walkimar

Publication type:

Article

Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3175-x

By:

Huang, Ying;
Rong, Chunying;
Zhang, Ruiqin;
Liu, Shubin

Publication type:

Article

Simulation of NMR chemical shifts in heterocycles: a method evaluation.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3172-0

By:

Buß, Alexander;
Koch, Rainer

Publication type:

Article

Identification of lead BAY60-7550 analogues as potential inhibitors that utilize the hydrophobic groove in PDE2A: a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3171-1

By:

Kumar, Jitendra;
Umar, Tarana;
Kausar, Tasneem;
Mobashir, Mohammad;
Nayeem, Shahid M.;
Hoda, Nasimul

Publication type:

Article

Insight into electrostatic initiation of nitramine explosives.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3163-1

By:

Tan, Bisheng;
Li, Zhipeng;
Guo, Xudong;
Li, Jingming;
Han, Yong;
Long, Xinping

Publication type:

Article

Synthesis and theoretical studies on nitrogen-rich salts of bis[4-nitraminofurazanyl-3-azoxy]azofurazan (ADNAAF)

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3145-3

By:

Zheng, Chunmei;
Chu, Yuting;
Xu, Liwen;
Lei, Wu;
Wang, Fengyun;
Xia, Mingzhu

Publication type:

Article

A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3173-z

By:

Tognetti, Vincent;
Bouzbouz, Samir;
Joubert, Laurent

Publication type:

Article

SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3180-0

By:

Jankowski, Piotr;
Wieczorek, Władysław;
Johansson, Patrik

Publication type:

Article

A DFT computational study of the molecular mechanism of [3 + 2] cycloaddition reactions between nitroethene and benzonitrile N-oxides.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3185-8

By:

Jasiński, Radomir;
Jasińska, Ewa;
Dresler, Ewa

Publication type:

Article

Chemotherapeutic drug selectivity between wild-type and mutant BRaf kinases in colon cancer.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 1, p. 1, doi. 10.1007/s00894-016-3177-8

By:

Zhang, Jianchun;
Ji, Tao

Publication type:

Article

Works matching IS 16102940 AND DT 2017 AND VI 23 AND IP 1

Reliable prediction of adsorption isotherms via genetic algorithm molecular simulation.

Modeling of low temperature adsorption of hydrogen in carbon nanopores.

Application of semiempirical electronic structure theory to compute the force generated by a single surface-mounted switchable rotaxane.

Well-defined linear Au<sub>n</sub> (n = 2–4) chains encapsulated in SWCNTs: a DFT study.

Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules.

A theoretical study of the inhibition effect of PAMAM molecule on silica scale.

Enhanced visible-light response of metal-free doped bulk h-BN as potential efficient photocatalyst: a computational study.

Theoretical characterization on photoelectric properties of benzothiadiazole- and fluorene-based small molecule acceptor materials for the organic photovoltaics.

DFT study on the effects of catalysis by β-cyclodextrin in the reaction of p-nitrophenyl acetate.

Computational identification of novel entry inhibitor scaffolds mimicking primary receptor CD4 of HIV-1 gp120.

DFT and TDDFT investigation of the Schiff base formed by tacrine and saccharin.

Docking and molecular dynamics studies on triclosan derivatives binding to FabI.

Methylenecyclopropene: local vision of the first <sup>1</sup>B<sub>2</sub> excited state.

A quantum chemistry evaluation of the stereochemical activity of the lone pair in Pb<sup>II</sup> complexes with sequestering ligands.

DFT study of water adsorption on lignite molecule surface.

Theoretical insights into the effects of molar ratios on stabilities, mechanical properties, and detonation performance of CL-20/HMX cocrystal explosives by molecular dynamics simulation.

Interactions of calcium with the external surfaces of fullerenes and endofullerenes doped with radioactive sodium iodide.

Atomistic study of mono/multi-atomic vacancy defects on the mechanical characterization of boron-doped graphene sheets.

Molecular dynamics study of nitrogen diffusion in nanocrystalline iron.

Mechanisms for nickel(0)/N-heterocyclic carbene-catalyzed intramolecular alkene hydroacylation: insights from a DFT study.

Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets.

Comparative simulation study of chemical synthesis of functional DADNE material.

How do halogen bonds (S–O⋯I, N–O⋯I and C–O⋯I) and halogen–halogen contacts (C–I⋯I–C, C–F⋯F–C) subsist in crystal structures? A quantum chemical insight.

Reactivity and regioselectivity in reactions of methyl and ethyl azides with cyclooctynes: activation strain model and energy decomposition analysis.

Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory.

Simulation of NMR chemical shifts in heterocycles: a method evaluation.

Identification of lead BAY60-7550 analogues as potential inhibitors that utilize the hydrophobic groove in PDE2A: a molecular dynamics simulation study.

Insight into electrostatic initiation of nitramine explosives.

Synthesis and theoretical studies on nitrogen-rich salts of bis[4-nitraminofurazanyl-3-azoxy]azofurazan (ADNAAF)

A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes.

SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches.

A DFT computational study of the molecular mechanism of [3 + 2] cycloaddition reactions between nitroethene and benzonitrile N-oxides.

Chemotherapeutic drug selectivity between wild-type and mutant BRaf kinases in colon cancer.