Mandado, Marcos : rechercher sur Z-Library

Le plus grand référentiel d'articles scientifiques au monde. 70,000,000+ d'articles gratuitement.

Don't use scam websites

Livres
Articles (84)
Les plus populaires
Liste
- Liste
- Tableau

1

Revisiting the calculation of condensed Fukui functions using the quantum theory of atoms in molecules

Otero, Nicolás, Mandado, Marcos, Mosquera, Ricardo A.

Journal:

The Journal of Chemical Physics

Année:

2007

Langue:

english

Fichier:

PDF, 281 KB

english, 2007

2

Multielement analysis of gypsiferous soils using a sequential inductively coupled plasma-atomic emission spectrometric method

J.R. Castillo, A.López Molinero, E. Marco, J. Mandado, J. Tena

Journal:

Microchemical Journal

Année:

1988

Langue:

english

Fichier:

PDF, 615 KB

english, 1988

3

A scheme estimating the energy of intramolecular hydrogen bonds in diols

Marcos Mandado, Ricardo A. Mosquera, Christian Van Alsenoy

Journal:

Année:

2006

Langue:

english

Fichier:

PDF, 507 KB

english, 2006

4

Electron reorganization in allowed and forbidden pericyclic reactions: multicenter bond indices as a measure of aromaticity and/or anti-aromaticity in transition states of pericyclic electrocyclizations

Marcos Mandado, Robert Ponec

Journal:

Journal of Physical Organic Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 336 KB

english, 2009

5

Organic Complexed Superphosphates (CSP): Physicochemical Characterization and Agronomical Properties

Erro, Javier, Urrutia, Oscar, Baigorri, Roberto, Aparicio-Tejo, Pedro, Irigoyen, Ignacio, Storino, Francesco, Mandado, Marcos, Yvin, Jean Claude, Garcia-Mina, Jose M.

Journal:

Journal of Agricultural and Food Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 2.70 MB

english, 2012

6

Theoretical study of the adsorption of aromatic units on carbon allotropes including explicit (empirical) DFT dispersion corrections and implicitly dispersion-corrected functionals: the pyridine case

Ramos-Berdullas, Nicolás, Pérez-Juste, Ignacio, Van Alsenoy, Christian, Mandado, Marcos

Journal:

Physical Chemistry Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 2.76 MB

english, 2015

7

On the mechanism responsible of Raman enhancement on carbon allotropes surfaces: the role of molecule-surface vibrational coupling in SERS

Ramos-Berdullas, Nicolás, López-Carballeira, Diego, Pérez-Juste, Ignacio, Mandado, Marcos

Journal:

Journal of Raman Spectroscopy

Année:

2015

Langue:

english

Fichier:

PDF, 1.63 MB

english, 2015

8

Can aromaticity enhance the electron transport in molecular wires?

Gil-Guerrero, Sara, Ramos-Berdullas, Nicolás, Mandado, Marcos

Journal:

Organic Electronics

Année:

2018

Langue:

english

Fichier:

PDF, 2.23 MB

english, 2018

9

Does a Stabilising Interaction Favouring the Z,Z Configuration of S-NSN-S Systems Exist?

Karla Tersago, Marcos Mandado, Christian Van Alsenoy, Irina Yu. Bagryanskaya, Mikhail K. Kovalev, Alexander Yu. Makarov, Yuri V. Gatilov, Makhmut M. Shakirov, Andrey V. Zibarev, Frank Blockhuys

Journal:

Chemistry - A European Journal

Année:

2005

Langue:

english

Fichier:

PDF, 267 KB

english, 2005

10

How Does Aromaticity Rule the Thermodynamic Stability of Hydroporphyrins?

Nicolás Otero, Stijn Fias, Dr. Slavko Radenković, Prof. Patrick Bultinck, Prof. Ana M. Graña, Dr. Marcos Mandado

Journal:

Chemistry - A European Journal

Année:

2011

Langue:

english

Fichier:

PDF, 695 KB

english, 2011

11

Hartree–Fock Energy Partitioning in Terms of Hirshfeld Atoms

Marcos Mandado, Christian Van Alsenoy, Paul Geerlings, Frank De Proft, Ricardo A. Mosquera

Journal:

Année:

2006

Langue:

english

Fichier:

PDF, 291 KB

english, 2006

12

Characterization of Pericyclic Reactions Using Multicenter Electron Delocalization Analysis

Marcos Mandado, María J. González-Moa, Ricardo A. Mosquera

Journal:

Année:

2007

Langue:

english

Fichier:

PDF, 274 KB

english, 2007

13

Insight Into the Intermolecular Factors Responsible for the Z,Z Configuration of Ar–X–N=S=N–X–Ar (X = S, Se) Derivatives in the Solid State

Karla Tersago, Irina Yu. Bagryanskaya, Yuri V. Gatilov, Sergey A. Gromilov, Alexander Yu. Makarov, Marcos Mandado, Christian Van Alsenoy, Andrey V. Zibarev, Frank Blockhuys

Journal:

European Journal of Inorganic Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 156 KB

english, 2007

14

QTAIM n-center delocalization indices as descriptors of aromaticity in mono and poly heterocycles

Marcos Mandado, María J. González-Moa, Ricardo A. Mosquera

Journal:

Journal of Computational Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 263 KB

english, 2007

15

Chemical graph theory and n-center electron delocalization indices: A study on polycyclic aromatic hydrocarbons

Marcos Mandado, María J. González-Moa, Ricardo A. Mosquera

Journal:

Journal of Computational Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 296 KB

english, 2007

16

On the stability of metal–aminoacid complexes in water based on water–ligand exchange reactions and electronic properties: Detailed study on iron–glycine hexacoordinated complexes

Marcos Mandado, M. Natália D. S. Cordeiro

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 379 KB

english, 2010

17

Chemical reactivity in the framework of pair density functional theories

Nicolás Otero, Marcos Mandado

Journal:

Journal of Computational Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 1.20 MB

english, 2012

18

AIM charge density study of simple natural phenolic antioxidants

Marcos Mandado, Ana M. Graña, Ricardo A. Mosquera

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 353 KB

english, 2004

19

Electron charge redistribution upon hydride addition to carbonylic compounds

Marcos Mandado, Christian Van Alsenoy, Ricardo A. Mosquera

Journal:

Chemical Physics Letters

Année:

2005

Langue:

english

Fichier:

PDF, 252 KB

english, 2005

20

A charge density analysis on the proximity effect in dicyanoalkanes

José Luis López, Marcos Mandado, María J. González Moa, Ricardo A. Mosquera

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 182 KB

english, 2006

21

QTAIM charge density study of natural cinnamic acids

María J. González Moa, Marcos Mandado, Ricardo A. Mosquera

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 196 KB

english, 2006

22

QTAIM study of the protonation of indole

Nicolás Otero, María J. González Moa, Marcos Mandado, Ricardo A. Mosquera

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 153 KB

english, 2006

23

Explaining the sequence of protonation affinities of cytosine with QTAIM

María J. González Moa, Marcos Mandado, Ricardo A. Mosquera

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 144 KB

english, 2006

24

On the applicability of QTAIM, Hirshfeld and Mulliken delocalisation indices as a measure of proton spin–spin coupling in aromatic compounds

Marcos Mandado, Frank Blockhuys, Christian Van Alsenoy

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 166 KB

english, 2006

25

Multicenter delocalization indices vs. properties of the electron density at ring critical points: A study on polycyclic aromatic hydrocarbons

Marcos Mandado, Patrick Bultinck, María J. González-Moa, Ricardo A. Mosquera

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 173 KB

english, 2006

26

Approximate transferability in conjugated polyalkenes

Keiamars Eskandari, Marcos Mandado, Ricardo A. Mosquera

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 191 KB

english, 2007

27

QTAIM electron density study of natural chalcones

María J. González Moa, Marcos Mandado, M. Natália D.S. Cordeiro, Ricardo A. Mosquera

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 332 KB

english, 2007

28

6-Electron exchange function as a simple estimator of aromaticity in large polyaromatic hydrocarbons

Marcos Mandado, Ricardo A. Mosquera

Journal:

Chemical Physics Letters

Année:

2009

Langue:

english

Fichier:

PDF, 371 KB

english, 2009

29

Contributions from orbital–orbital interactions to nucleus-independent chemical shifts and their relation with aromaticity or antiaromaticity of conjugated molecules

Ignacio Pérez-Juste, Marcos Mandado, Luis Carballeira

Journal:

Chemical Physics Letters

Année:

2010

Langue:

english

Fichier:

PDF, 680 KB

english, 2010

30

Charge density analysis of some processes involving intramolecular hydrogen transfer

Marcos Mandado, Ricardo A. Mosquera, Ana M. Graña, Christian Van Alsenoy

Journal:

Année:

2005

Langue:

english

Fichier:

PDF, 523 KB

english, 2005

31

Local aromaticity study of heterocycles using n-center delocalization indices: the role of aromaticity on the relative stability of position isomers

Marcos Mandado, Nicolás Otero, Ricardo A. Mosquera

Journal:

Année:

2006

Langue:

english

Fichier:

PDF, 725 KB

english, 2006

32

Molecular tweezers as receptors for anions: An energetic and topological study

Marcos Mandado, Jose M. Hermida-Ramón, Carlos M. Estévez

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2008

Langue:

english

Fichier:

PDF, 550 KB

english, 2008

33

On the effects of electron correlation and conformational changes on the distortion of the charge distribution in alkyl chains

Marcos Mandado, Ricardo A. Mosquera, Ana M. Graña

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 250 KB

english, 2002

34

Transferability of energies of atoms in organic molecules

Marcos Mandado, Antonio Vila, Ana M Graña, Ricardo A Mosquera, Jerzy Cioslowski

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 84 KB

english, 2003

35

Approximate transferability in alkanols

Marcos Mandado, Ana M Graña, Ricardo A Mosquera

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2002

Langue:

english

Fichier:

PDF, 202 KB

english, 2002

36

Approximate transferability in alkanenitriles

Jos Luis López, Marcos Mandado, Ana M. Graña, Ricardo A. Mosquera

Journal:

International Journal of Quantum Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 154 KB

english, 2002

37

Theoretical basis for the correlation between energetic, magnetic, and electron density criteria of aromaticity: definition of molecular circuit electric conductance

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2010

Langue:

english

Fichier:

PDF, 586 KB

english, 2010

38

The pseudo-π method examined for the computation of multicenter aromaticity indices

Patrick Bultinck, Marcos Mandado, Ricardo Mosquera

Journal:

Journal of Mathematical Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 120 KB

english, 2008

39

On the structures of the methanol trimer and their cooperative effects

Marcos Mandado, Ana M Graña, Ricardo A Mosquera

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 273 KB

english, 2003

40

An Electron-Density-Based Study on the Ionic Reactivity of 1,3-Azoles

Nicolás Otero, Laura Estévez, Marcos Mandado, Ricardo A. Mosquera

Journal:

European Journal of Organic Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 537 KB

english, 2012

41

Theoretical chemical characterization of phosphate-metal–humic complexes and relationships with their effects on both phosphorus soil fixation and phosphorus availability for plants

Oscar Urrutia, Iñaki Guardado, Javier Erro, Marcos Mandado, José M García-Mina

Journal:

Journal of the Science of Food and Agriculture

Année:

2012

Langue:

english

Fichier:

PDF, 292 KB

english, 2012

42

Interplay Between Hydrogen Bond Formation and Multicenter π-Electron Delocalization: Intermolecular Hydrogen Bonds

Lenain, Pieterjan, Mandado, Marcos, Mosquera, Ricardo A., Bultinck, Patrick

Journal:

Journal of Physical Chemistry A

Année:

2008

Langue:

english

Fichier:

PDF, 163 KB

english, 2008

43

Nucleophilicity of Indole Derivatives: Activating and Deactivating Effects Based on Proton Affinities and Electron Density Properties

Otero, Nicolás, Mandado, Marcos, Mosquera, Ricardo A.

Journal:

Journal of Physical Chemistry A

Année:

2007

Langue:

english

Fichier:

PDF, 68 KB

english, 2007

44

Comparison of the AIM and Hirshfeld Totals, σ, and π Charge Distributions: A Study of Protonation and Hydride Addition Processes

Mandado, Marcos, Van Alsenoy, Christian, Mosquera, Ricardo A.

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 99 KB

english, 2004

45

Electron Density Based Partitioning Scheme of Interaction Energies

Mandado, Marcos, Hermida-Ramón, José M.

Journal:

Journal of Chemical Theory and Computation

Année:

2011

Langue:

english

Fichier:

PDF, 2.02 MB

english, 2011

46

Electronic Properties of p -Xylylene and p -Phenylene Chains Subjected to Finite Bias Voltages: A New Highly Conducting Oligophenyl Structure

Ramos-Berdullas, Nicolas, Mandado, Marcos

Journal:

Chemistry - A European Journal

Année:

2013

Langue:

english

Fichier:

PDF, 1.42 MB

english, 2013

47

Aromaticity of Closed-Shell Charged Polybenzenoid Hydrocarbons

Ramos-Berdullas, Nicolás, Radenković, Slavko, Bultinck, Patrick, Mandado, Marcos

Journal:

Journal of Physical Chemistry A

Année:

2013

Langue:

english

Fichier:

PDF, 2.27 MB

english, 2013

48

Interplay between Hydrogen-Bond Formation and Multicenter π-Electron Delocalization: Intramolecular Hydrogen Bonds

Lenain, Pieterjan, Mandado, Marcos, Mosquera, Ricardo A., Bultinck, Patrick

Journal:

Journal of Physical Chemistry A

Année:

2008

Langue:

english

Fichier:

PDF, 157 KB

english, 2008

49

Determination of London Susceptibilities and Ring Current Intensities using Conjugated Circuits

Mandado, Marcos

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 436 KB

english, 2009

50

A Computational Study on the Stacking Interaction in Quinhydrone

González Moa, María J., Mandado, Marcos, Mosquera, Ricardo A.

Journal:

Journal of Physical Chemistry A

Année:

2007

Langue:

english

Fichier:

PDF, 119 KB

english, 2007