(Q53965810)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24866479%20AND%20SRC:MED&resulttype=core&format=json

19 March 2020

title

Interaction between ions and substituted buckybowls: a comprehensive computational study (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24866479%20AND%20SRC:MED&resulttype=core&format=json

19 March 2020

author

Enrique M Cabaleiro-Lago

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24866479%20AND%20SRC:MED&resulttype=core&format=json

19 March 2020

Jesús Rodríguez-Otero

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24866479%20AND%20SRC:MED&resulttype=core&format=json

19 March 2020

author name string

Alba Campo-Cacharrón

series ordinal

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24866479%20AND%20SRC:MED&resulttype=core&format=json

19 March 2020

publication date

28 May 2014

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24866479%20AND%20SRC:MED&resulttype=core&format=json

Journal of Computational Chemistry

19 March 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24866479%20AND%20SRC:MED&resulttype=core&format=json

19 March 2020

volume

35

1 reference

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19 March 2020

issue

21

1 reference

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19 March 2020

page(s)

1533-1544

1 reference

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Cation-π interaction: its role and relevance in chemistry, biology, and material science

19 March 2020

cites work

1 reference

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21 January 2018

1 reference

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1 reference

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21 January 2018

1 reference

Cation-pi interactions in ligand recognition and catalysis

21 January 2018

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On the importance and origin of aromatic interactions in chemistry and biodisciplines

21 January 2018

1 reference

The cation-π interaction at protein-protein interaction interfaces: developing and learning from synthetic mimics of proteins that bind methylated lysines

21 January 2018

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21 January 2018

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Anion-pi interactions

1 reference

Induction effects in metal cation-benzene complexes.

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21 January 2018

1 reference

Lithium-cation/pi complexes of aromatic systems. The effect of increasing the number of fused rings

21 January 2018

1 reference

Aromatic interactions by molecular tweezers and clips in chemical and biological systems

21 January 2018

1 reference

A computational study of the protonation of simple amines in water clusters.

21 January 2018

1 reference

Coordination chemistry of buckybowls: from corannulene to a hemifullerene

21 January 2018

1 reference

Structure and inversion barriers of corannulene, its dianion and tetraanion. An ab initio study

21 January 2018

1 reference

Heterobuckybowls: a theoretical study on the structure, bowl-to-bowl inversion barrier, bond length alternation, structure-inversion barrier relationship, stability, and synthetic feasibility

21 January 2018

1 reference

Preferential site of attack on fullerene cations: frontier orbitals and rate coefficients.

21 January 2018

1 reference

When do molecular bowls encapsulate metal cations?

21 January 2018

1 reference

Selective Endo and Exo Binding of Alkali Metals to Corannulene

21 January 2018

1 reference

Where to bind in buckybowls? The dilemma of a metal ion.

21 January 2018

1 reference

Structural Elucidation of Sumanene and Generation of Its Benzylic Anions

21 January 2018

1 reference

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

21 January 2018

1 reference

Is spin-component scaled second-order Møller-Plesset perturbation theory an appropriate method for the study of noncovalent interactions in molecules?

21 January 2018

1 reference

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

21 January 2018

1 reference

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

21 January 2018

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Dispersion-corrected density functional theory for aromatic interactions in complex systems

21 January 2018

1 reference

Effect of the damping function in dispersion corrected density functional theory.

21 January 2018

1 reference

Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: a new efficient method to study intermolecular interaction energies

21 January 2018

1 reference

Energy decomposition analysis of covalent bonds and intermolecular interactions.

21 January 2018

1 reference

Noncovalent Interactions of DNA Bases with Naphthalene and Graphene.

21 January 2018

1 reference

Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems

21 January 2018

1 reference

Cation···π interaction and microhydration effects in complexes formed by pyrrolidinium cation and aromatic species in amino acid side chains.

21 January 2018

1 reference

Substituent effects in cation/pi interactions and electrostatic potentials above the centers of substituted benzenes are due primarily to through-space effects of the substituents

21 January 2018

1 reference

Are anion/pi interactions actually a case of simple charge-dipole interactions?

21 January 2018

1 reference

Understanding substituent effects in noncovalent interactions involving aromatic rings

21 January 2018

1 reference

Accurate prediction of cation-π interaction energy using substituent effects.

21 January 2018

1 reference

Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes

21 January 2018

1 reference

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

21 January 2018

1 reference

Designing Ionophores and Molecular Nanotubes Based on Molecular Recognition

21 January 2018

1 reference

Cation−π−Anion Interaction: A Theoretical Investigation of the Role of Induction Energies

21 January 2018

1 reference

Comprehensive Energy Analysis for Various Types of π-Interaction

21 January 2018

1 reference

MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets

21 January 2018

1 reference

The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes

21 January 2018

1 reference

Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit

21 January 2018

1 reference

Enhancing the interactions between neutral molecular tweezers and anions

21 January 2018

1 reference

Spin-Component Scaling Methods for Weak and Stacking Interactions

21 January 2018

1 reference

Nature of Nucleic Acid−Base Stacking: Nonempirical ab Initio and Empirical Potential Characterization of 10 Stacked Base Dimers. Comparison of Stacked and H-Bonded Base Pairs

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1002/JCC.23644

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24866479%20AND%20SRC:MED&resulttype=core&format=json

journals/jcc/Campo-CacharronCR14

19 March 2020

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference