Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 10

Results: 34

On the electron flow sequence driving the hydrometallation of acetylene by lithium hydride.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3841-2

By:

Chamorro, Eduardo;
Duque-Noreña, Mario;
Kaya, Savaş;
Rincón, Elizabeth;
Pérez, Patricia

Publication type:

Article

Structure, electronic properties, and NBO and TD-DFT analyses of nickel(II), zinc(II), and palladium(II) complexes based on Schiff-base ligands.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3839-9

By:

Guelai, Amina;
Brahim, Houari;
Guendouzi, Abdelkrim;
Boumediene, Mostefa;
Brahim, Sefia

Publication type:

Article

Cage-like B40C30, B40C40, and B40C50: high-symmetry heterofullerenes isovalent with C60, C70, and C80.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3828-z

By:

Yan, Miao;
Tian, Xin-Xin;
Pei, Ling;
Li, Si-Dian

Publication type:

Article

A new comparison theorem on Hellmann potential.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3840-3

By:

Sen, K. D.;
Mandal, Debjit

Publication type:

Article

Interactions of cantharidin-like inhibitors with human protein phosphatase-5 in a Mg2+ system: molecular dynamics and quantum calculations.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3837-y

By:

Assis, Letícia C.;
de Castro, Alexandre A.;
Prandi, Ingrid G.;
Mancini, Daiana T.;
de Giacoppo, Juliana O. S.;
Savedra, Ranylson M. L.;
de Assis, Tamiris M.;
Carregal, Juliano B.;
da Cunha, Elaine F. F.;
Ramalho, Teodorico Castro

Publication type:

Article

Theoretical design of novel energetic salts derived from bicyclo-HMX.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3835-0

By:

Zhang, Cong;
Zhao, Feng-Qi;
Xu, Si-Yu;
Ju, Xue-Hai

Publication type:

Article

Theoretical investigation into the cooperativity effect between the intermolecular π∙π and H-bonding interactions in the curcumin∙cytosine∙H2O system.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3836-z

By:

Pan, Jie;
Cao, Duan-lin;
Ren, Fu-de;
Wang, Jian-long;
Yang, Lu

Publication type:

Article

Effects of different dopant elements on structures, electronic properties, and sensitivity characteristics of nitromethane.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3832-3

By:

Zhong, Mi;
Qin, Han;
Liu, Qi-Jun;
Jiang, Cheng-Lu;
Zhao, Feng;
Shang, Hai-Lin;
Liu, Fu-Sheng;
Tang, Bin

Publication type:

Article

When finite becomes infinite: convergence properties of vibrational spectra of oligomer chains.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3824-3

By:

Chou, Chien-Pin;
Witek, Henryk;
Irle, Stephan

Publication type:

Article

Investigation of net unidirectional ring shuttling in a chemically fueled [2]catenane.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3830-5

By:

Bazargan, Gloria;
Sohlberg, Karl

Publication type:

Article

Theoretical rate constant of methane oxidation from the conventional transition-state theory.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3829-y

By:

Aranda, Claudia;
Richaud, Arlette;
Méndez, Francisco;
Domínguez, Armando

Publication type:

Article

Morphology dependent optical response tuning in planar square-shaped array of sodium nanoparticles.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3834-1

By:

Mokkath, Junais Habeeb

Publication type:

Article

Hyperconjugation enhances electrophilic addition to monocyclic monoterpenes: a Fukui function perspective.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3825-2

By:

Amador-Balderas, Jorge A.;
Ramírez, Ramsés E.;
Méndez, Francisco;
Meléndez, Francisco J.;
Richaud, Arlette

Publication type:

Article

Bergenin: a computationally proven promising scaffold for novel galectin-3 inhibitors.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3831-4

By:

Jayakody, Ranga Srinath;
Wijewardhane, Prageeth;
Herath, Chamikara;
Perera, Shehani

Publication type:

Article

Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3823-4

By:

Franco-Pérez, Marco;
Polanco-Ramírez, Carlos A.;
Gázquez, José L.;
Ayers, Paul W.

Publication type:

Article

Receptor pharmacophore ensemble (REPHARMBLE): a probabilistic pharmacophore modeling approach using multiple protein-ligand complexes.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3820-7

By:

Kumar, Sivakumar Prasanth

Publication type:

Article

The spin filtering effect and negative differential behavior of the graphene-pentalene-graphene molecular junction: a theoretical analysis.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3818-1

By:

Bhattacharya, Barnali;
Mondal, Rajkumar;
Sarkar, Utpal

Publication type:

Article

Structures, intermolecular interactions, and chemical hardness of binary water-organic solvents: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3817-2

By:

Aguilera-Segura, Sonia M.;
Di Renzo, Francesco;
Mineva, Tzonka

Publication type:

Article

Catalytic mechanism of type C sialidase from Streptococcus pneumoniae: from covalent intermediate to final product.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3822-5

By:

Xiong, Jing;
Zhang, Chunchun;
Xu, Dingguo

Publication type:

Article

Characterization of peroxo reaction intermediates in the water oxidation process on hematite surfaces.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3815-4

By:

Poaty, Lodvert Tchibota;
Ulman, Kanchan;
Seriani, Nicola;
M’Passi-Mabiala, Bernard;
Gebauer, Ralph

Publication type:

Article

The adsorption of human defensin 5 on bacterial membranes: simulation studies.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3812-7

By:

Awang, Tadsanee;
Pongprayoon, Prapasiri

Publication type:

Article

Theoretical design of metal-phthalocyanine dye-sensitized solar cells with improved efficiency.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3821-6

By:

Harrath, K.;
Hussain Talib, S.;
Boughdiri, S.

Publication type:

Article

Boron-nitrogen dative bond.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3810-9

By:

Pupim, Carina F.;
Catão, Anderson J. L.;
López-Castillo, Alejandro

Publication type:

Article

Bacterial flagellar switching: a molecular mechanism directed by the logic of an electric motor.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3819-0

By:

Maiti, Shyantani;
Mitra, Pralay

Publication type:

Article

Optical properties of anatase TiO2: synergy between transition metal doping and oxygen vacancies.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3816-3

By:

González-Torres, Julio César;
Cipriano, Luis A.;
Poulain, Enrique;
Domínguez-Soria, Víctor;
García-Cruz, Raúl;
Olvera-Neria, Oscar

Publication type:

Article

Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3814-5

By:

Jha, Swarn;
Ponce, Victor;
Seminario, Jorge M.

Publication type:

Article

Influence of dislocations, twins, and stacking faults on the fracture behavior of nanocrystalline Ni nanowire under constant bending load: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3813-6

By:

Reddy, K. Vijay;
Pal, Snehanshu

Publication type:

Article

Bound state solutions of Schrödinger equation with modified Mobius square potential (MMSP) and its thermodynamic properties.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3811-8

By:

Okorie, Uduakobong S.;
Ikot, Akpan N.;
Onyeaju, Michael C.;
Chukwuocha, Ephraim O.

Publication type:

Article

Towards a comprehensive understanding of the Si(100)-2×1 surface termination through hydrogen passivation using methylamine and methanol: a theoretical approach.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3809-2

By:

Debnath, Tanay;
Ash, Tamalika;
Sarkar, Subhendu;
Das, Abhijit Kr.

Publication type:

Article

The influence of correlation on (de)localization indices from a valence bond perspective.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3808-3

By:

Acke, Guillaume;
Bultinck, Patrick

Publication type:

Article

Scavenging of hydroxyl, methoxy, and nitrogen dioxide free radicals by some methylated isoflavones.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3805-6

By:

Tiwari, Manish Kumar;
Mishra, Phool Chand

Publication type:

Article

Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3802-9

By:

Hoffmann, Guillaume;
Tognetti, Vincent;
Joubert, Laurent

Publication type:

Article

Structural and dynamic characterization of human Wnt2-Fzd7 complex using computational approaches.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3788-3

By:

Kalhor, Hourieh;
Poorebrahim, Mansour;
Rahimi, Hamzeh;
Shabani, Ali Akbar;
Karimipoor, Morteza;
Akbari Eidgahi, Mohammad Reza;
Teimoori-Toolabi, Ladan

Publication type:

Article

Theoretical study of the fragmentation of ionized benzophenone.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3766-9

By:

Khemiri, Noura;
Abderrabba, Manef;
Messaoudi, Sabri

Publication type:

Article

Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 10

On the electron flow sequence driving the hydrometallation of acetylene by lithium hydride.

Structure, electronic properties, and NBO and TD-DFT analyses of nickel(II), zinc(II), and palladium(II) complexes based on Schiff-base ligands.

Cage-like B<sub>40</sub>C<sub>30</sub>, B<sub>40</sub>C<sub>40</sub>, and B<sub>40</sub>C<sub>50</sub>: high-symmetry heterofullerenes isovalent with C<sub>60</sub>, C<sub>70</sub>, and C<sub>80</sub>.

A new comparison theorem on Hellmann potential.

Interactions of cantharidin-like inhibitors with human protein phosphatase-5 in a Mg<sup>2+</sup> system: molecular dynamics and quantum calculations.

Theoretical design of novel energetic salts derived from bicyclo-HMX.

Theoretical investigation into the cooperativity effect between the intermolecular π∙π and H-bonding interactions in the curcumin∙cytosine∙H<sub>2</sub>O system.

Effects of different dopant elements on structures, electronic properties, and sensitivity characteristics of nitromethane.

When finite becomes infinite: convergence properties of vibrational spectra of oligomer chains.

Investigation of net unidirectional ring shuttling in a chemically fueled [2]catenane.

Theoretical rate constant of methane oxidation from the conventional transition-state theory.

Morphology dependent optical response tuning in planar square-shaped array of sodium nanoparticles.

Hyperconjugation enhances electrophilic addition to monocyclic monoterpenes: a Fukui function perspective.

Bergenin: a computationally proven promising scaffold for novel galectin-3 inhibitors.

Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness.

Receptor pharmacophore ensemble (REPHARMBLE): a probabilistic pharmacophore modeling approach using multiple protein-ligand complexes.

The spin filtering effect and negative differential behavior of the graphene-pentalene-graphene molecular junction: a theoretical analysis.

Structures, intermolecular interactions, and chemical hardness of binary water-organic solvents: a molecular dynamics study.

Catalytic mechanism of type C sialidase from Streptococcus pneumoniae: from covalent intermediate to final product.

Characterization of peroxo reaction intermediates in the water oxidation process on hematite surfaces.

The adsorption of human defensin 5 on bacterial membranes: simulation studies.

Theoretical design of metal-phthalocyanine dye-sensitized solar cells with improved efficiency.

Boron-nitrogen dative bond.

Bacterial flagellar switching: a molecular mechanism directed by the logic of an electric motor.

Optical properties of anatase TiO<sub>2</sub>: synergy between transition metal doping and oxygen vacancies.

Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics.

Influence of dislocations, twins, and stacking faults on the fracture behavior of nanocrystalline Ni nanowire under constant bending load: a molecular dynamics study.

Bound state solutions of Schrödinger equation with modified Mobius square potential (MMSP) and its thermodynamic properties.

Towards a comprehensive understanding of the Si(100)-2×1 surface termination through hydrogen passivation using methylamine and methanol: a theoretical approach.

The influence of correlation on (de)localization indices from a valence bond perspective.

Scavenging of hydroxyl, methoxy, and nitrogen dioxide free radicals by some methylated isoflavones.

Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?

Structural and dynamic characterization of human Wnt2-Fzd7 complex using computational approaches.

Theoretical study of the fragmentation of ionized benzophenone.