Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 9

Results: 51

Three-dimensional representation of the many-body quantum state.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3804-7

By:

Holland, Peter

Publication type:

Article

Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based investigation.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3796-3

By:

Panneer, Shyam Vinod Kumar;
Ravva, Mahesh Kumar;
Mishra, Brijesh Kumar;
Subramanian, Venkatesan;
Sathyamurthy, Narayanasami

Publication type:

Article

Molecular modeling approach to elucidate gas phase hydrodeoxygenation of guaiacol over a Pd(111) catalyst within DFT framework.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3803-8

By:

Verma, Anand Mohan;
Kishore, Nanda

Publication type:

Article

Interaction-induced electric (hyper)polarizability in the dihydrogen-neon pair: basis set and electron correlation effects.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3801-x

By:

Haskopoulos, Anastasios;
Maroulis, George;
Bancewicz, T.

Publication type:

Article

An insight into paracetamol and its metabolites using molecular docking and molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3790-9

By:

Wang, Yuanqiang;
Lin, Weiwei;
Wu, Nan;
He, Xibing;
Wang, Junmei;
Feng, Zhiwei;
Xie, Xiang-Qun

Publication type:

Article

Mechanism and kinetic analysis of PCDD/Fs formation from aliphatic hydrocarbons (C2H2, C2H4, C3H6, C4H8) precursors.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3807-4

By:

Gao, Zhengyang;
Sun, Yao;
Li, Minghui;
Han, Wentao

Publication type:

Article

Statistical-like signature of molecular basis sets.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3794-5

By:

Carbó-Dorca, Ramon

Publication type:

Article

Extra precision glide docking, free energy calculation and molecular dynamics studies of 1,2-diarylethane derivatives as potent urease inhibitors.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3787-4

By:

Gupta, Sheetal;
Bajaj, A. V.

Publication type:

Article

Structural stability and buckling analysis of a series of carbon nanotorus using molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3786-5

By:

Ajori, S.;
Ansari, R.;
Hassani, R.;
Haghighi, S.

Publication type:

Article

Homology modeling, molecular docking, and dynamics of two α-methyl-D-mannoside-specific lectins from Arachis genus.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3800-y

By:

Nascimento, Kyria Santiago;
Araripe, David Alencar;
Pinto-Junior, Vanir Reis;
Osterne, Vinicius Jose Silva;
Martins, Francisco William Viana;
Neco, Antonio Hadson Bastos;
Farias, Gil Aquino;
Cavada, Benildo Sousa

Publication type:

Article

Poly (n-butyl cyanoacrylate) as a nanocarrier for rivastigmine transport across the blood-brain barrier in Alzheimer’s disease treatment: a perspective from molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3799-0

By:

Mousavi, Seyed Vahid;
Hashemianzadeh, Seyed Majid

Publication type:

Article

Theoretical investigation of the neutral hydrolysis of diethyl 4-nitrophenyl phosphate (paraoxon) in aqueous solution.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3798-1

By:

Chagas, Marcelo A.;
Pereira, Eufrásia S.;
Da Silva, Júlio Cosme S.;
Rocha, Willian R.

Publication type:

Article

Planar ten-membered 10-π-electron aromatic (CH)5(XH)5 {X = Ge, Sn} systems.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3797-2

By:

Mondal, Sukanta;
Sarkar, Pallavi;
Muñoz-Castro, Alvaro

Publication type:

Article

Characterizing the sensitivity of bonds to the curvature of carbon nanotubes.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3793-6

By:

Deb, Jyotirmoy;
Paul, Debolina;
Sarkar, Utpal;
Ayers, Paul W.

Publication type:

Article

Quantum simulation of nanosized materials: 100 years of mystery is solved.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3795-4

By:

Tachibana, Akitomo

Publication type:

Article

Identification of small molecule inhibitors of ALK2: a virtual screening, density functional theory, and molecular dynamics simulations study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3789-2

By:

Kausar, Tasneem;
Nayeem, Shahid M.

Publication type:

Article

Local electrophilicity.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3785-6

By:

Robles, Andrés;
Franco-Pérez, Marco;
Gázquez, José L.;
Cárdenas, Carlos;
Fuentealba, Patricio

Publication type:

Article

Molecular dynamics study on deformation and mechanics of nanoscale Au/Cu multilayers under indentation.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3792-7

By:

Wu, Cheng-Da;
Jiang, Wen-Xiang

Publication type:

Article

Virtual screening to identify Leishmania braziliensis N-myristoyltransferase inhibitors: pharmacophore models, docking, and molecular dynamics.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3791-8

By:

de Carvalho Gallo, Juliana Cecília;
de Mattos Oliveira, Larissa;
Araújo, Janay Stefany Carneiro;
Santana, Isis Bugia;
dos Santos Junior, Manoelito Coelho

Publication type:

Article

Theoretical insights into the excited-state properties of room-temperature phosphorescence-emitting N-substituted naphthalimides.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3779-4

By:

Samanta, Pralok K.;
Pati, Swapan K.

Publication type:

Article

Cycloaddition reactions of pristine and endohedral fullerene molecules: possible anticancer activity.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3778-5

By:

Gutiérrez-Flores, Jorge;
Moreno, Alfredo;
Vázquez, Francisco J.;
Rios, Citlalli;
Minutti, Betzabeth;
Morales, Guadalupe;
Suarez, Aura;
Ramos, Estrella;
Salcedo, Roberto

Publication type:

Article

Density-functional study of hydrogen cyanide adsorption on silicene nanoribbons.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3782-9

By:

Walia, Gurleen Kaur;
Randhawa, Deep Kamal Kaur

Publication type:

Article

The reactions of plant hormones with reactive oxygen species: chemical insights at a molecular level.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3781-x

By:

Francisco-Marquez, Misaela;
Galano, Annia

Publication type:

Article

Time-dependent pair density from the principle of minimum Fisher information.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3775-8

By:

Nagy, Á.

Publication type:

Article

The Hellmann-Feynman theorem: a perspective.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3784-7

By:

Politzer, Peter;
Murray, Jane S.

Publication type:

Article

Co-Tetraphenylporphyrin (co-TPP) in TM-TPP (TM = Fe, Co, Ni, Cu, and Zn) series: a new optical material under DFT.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3783-8

By:

Shah, E. V.;
Kumar, V.;
Sharma, B. K.;
Rajput, K.;
Chaudhary, V. P.;
Roy, D. R.

Publication type:

Article

High-temperature superconductivity as viewed from the maximum hardness principle.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3777-6

By:

Grochala, Wojciech;
Derzsi, Mariana

Publication type:

Article

Chemical reactivity of the frustrated Lewis pairs in borophosphines: a theoretical analysis of their Lewis acidity, Lewis basicity and Fukui function.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3776-7

By:

Méndez, Mariano;
Cedillo, Andrés

Publication type:

Article

The influence of the configuration of the (C70)2 dimer on its rovibrational spectroscopic properties: a theoretical survey.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3780-y

By:

Silva, Rodrigo A. L.;
de Brito, Sandro F.;
Machado, Daniel F. S.;
Carvalho-Silva, Valter H.;
de Oliveira, Heibbe C. B.;
Ribeiro, Luciano

Publication type:

Article

Influence of electric fields on the efficiency of multilayer graphene membrane.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3774-9

By:

Kargar, M.;
Khashei Varnamkhasti, F.;
Lohrasebi, A.

Publication type:

Article

Effect of external static electric fields on the dynamic heterogeneity of ionic liquids.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3773-x

By:

Sang, Ge;
Ren, Gan

Publication type:

Article

Global and local charge transfer in electron donor-acceptor complexes.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3772-y

By:

Orozco-Valencia, Ulises;
Gázquez, José L.;
Vela, Alberto

Publication type:

Article

Quasi-continuum simulations of side-to-side nanowelding of metals.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3771-z

By:

Wu, Cheng-Da;
Fang, Te-Hua;
Lin, Ying-Jhih

Publication type:

Article

Chemical descriptors for describing physico-chemical properties with applications to geosciences.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3770-0

By:

Vigneresse, Jean-Louis;
Truche, Laurent

Publication type:

Article

COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3769-6

By:

Weingart, Oliver;
Nenov, Artur;
Altoè, Piero;
Rivalta, Ivan;
Segarra-Martí, Javier;
Dokukina, Irina;
Garavelli, Marco

Publication type:

Article

Ligand-induced symmetry breaking and concomitant blueshift in the emission wavelength of an octahedral chromium complex.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3768-7

By:

Majumder, Manoj;
Paul, Satadal;
Misra, Anirban

Publication type:

Article

Isomeric effects tuning the electron transport in carotenoid derivatives: from ohmic to rectifier behavior.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3767-8

By:

Guedes, A. M.;
Corrêa, S. M.;
Ferreira, D. F. S.;
Siqueira, M. R. S.;
Gester, R. M.;
Neto, A. M. J. C.;
Del Nero, J.

Publication type:

Article

Confinement induced catalytic activity in a Diels-Alder reaction: comparison among various CB[n], n = 6-8, cavitands.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3765-x

By:

Ghara, Manas;
Chakraborty, Debdutta;
Chattaraj, Pratim K.

Publication type:

Article

Theoretical investigations of the chemical bonding in MM′O2 clusters (M, M′ = Be, Mg, Ca).

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3764-y

By:

Ponec, Robert;
Cooper, David L.

Publication type:

Article

Changes to the dissociation barrier of H2 due to buckling induced by a chemisorbed hydrogen on a doped graphene surface.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3763-z

By:

Hernández-Hernández, A.;
Vallejo, E.;
Martínez-Farías, F.;
Pelayo, J. Jesus;
Hernández-Hernández, L. A.;
Pescador-Rojas, J. A.;
Tamayo-Rivera, L.;
Morales-Peñaloza, A.;
López-Pérez, P. A.;
Cortes, E. Rangel

Publication type:

Article

Microscopic understanding of electrocatalytic reduction of CO2 on Pd-polyaniline composite: an ab initio study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3762-0

By:

Sahu, Amit;
Mondal, Krishnakanta;
Ghosh, Prasenjit

Publication type:

Article

In silico identification of inhibitors against Plasmodium falciparum histone deacetylase 1 (PfHDAC-1).

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3761-1

By:

Kumar, Amarjeet;
Dhar, Suman Kumar;
Subbarao, Naidu

Publication type:

Article

Addition of tryptophan methyl-ester on [60]fullerene: theoretical investigation of the mechanisms of azomethine ylides and fulleropyrrolidine formation.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3760-2

By:

Omri, Nabil;
Khemiri, Noura;
Abderrabba, Manef;
Moussa, Fathi;
Messaoudi, Sabri

Publication type:

Article

Accuracy of auxiliary density functional theory hybrid calculations for activation and reaction enthalpies of pericyclic reactions.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3759-8

By:

Gómez-Pérez, José R.;
Delesma, Francisco A.;
Calaminici, Patrizia;
Köster, Andreas M.

Publication type:

Article

Computational studies on the hydride transfer barrier for the catalytic hydrogenation of CO2 by different Ni(II) complexes.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3758-9

By:

Biswas, Santu;
Chowdhury, Animesh;
Roy, Prodyut;
Pramanik, Anup;
Sarkar, Pranab

Publication type:

Article

Indices to evaluate the reliability of coarse-grained representations of mixed inter/intramolecular vibrations.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3757-x

By:

Isogai, Makoto;
Houjou, Hirohiko

Publication type:

Article

Computational design of new protein kinase 2 inhibitors for the treatment of inflammatory diseases using QSAR, pharmacophore-structure-based virtual screening, and molecular dynamics.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3756-y

By:

Cruz, Josiane V.;
Serafim, Rodolfo B.;
da Silva, Gabriel M.;
Giuliatti, Silvana;
Rosa, Joaquín M. C.;
Araújo Neto, Moysés F.;
Leite, Franco H. A.;
Taft, Carlton A.;
da Silva, Carlos H. T. P.;
Santos, Cleydson B. R.

Publication type:

Article

Study of the antimalarial activity of 4-aminoquinoline compounds against chloroquine-sensitive and chloroquine-resistant parasite strains.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3755-z

By:

Lawrenson, Alexandre S.;
Cooper, David L.;
O’Neill, Paul M.;
Berry, Neil G.

Publication type:

Article

Using local softness to reveal oxygen participation in redox processes in cathode materials.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3754-0

By:

Perea-Ramírez, Luis Ignacio;
Guevara-García, Alfredo;
Galván, Marcelo

Publication type:

Article

Investigating the structural properties of the active conformation BTL2 of a lipase from Geobacillus thermocatenulatus in toluene using molecular dynamic simulations and engineering BTL2 via in-silico mutation.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3753-1

By:

Yenenler, Aslı;
Venturini, Alessandro;
Burduroglu, Huseyin Cahit;
Sezerman, Osman Uğur

Publication type:

Article