Quantum Chemical Studies of Endofullerenes (M@C60) Where M = H2O, Li+, Na+, K+, Be2+, Mg2+, and Ca2+

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ISSN Print: 2332-5968
ISSN Online: 2332-5984
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"Quantum Chemical Studies of Endofullerenes (M@C60) Where M = H2O, Li+, Na+, K+, Be2+, Mg2+, and Ca2+"
written by Osmair Vital de Oliveira, Arlan da Silva Gonçalves,
published by Computational Chemistry, Vol.2 No.4, 2014

has been cited by the following article(s):

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[1]	Unraveling the Origin of Symmetry Breaking in H2O@C60 Endofullerene Through Quantum Computations
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[2]	Improved Estimates of Host‐Guest Interaction Energies for Endohedral Fullerenes Containing Rare Gas Atoms, Small Molecules, and Cations
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[3]	The role of insertion of Li atom in C60-Porphyrin-Metalloporphyrin, M=(V, Cr, Ni, Cu) as dyes in the DSSC by using the theoretical outlook
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[6]	Encapsulation of a Water Molecule inside C60 Fullerene: The Impact of Confinement on Quantum Features
	Bohórquez, Á Valdés… - Journal of Chemical …, 2021

[7]	Proton dynamics in a single H2O confined in a Buckyball
	2021

[8]	ТЕОРЕТИЧЕСКОЕ ИССЛЕДОВАНИЕ ЭНДОЭДРАЛЬНЫХ ФУЛЛЕРЕНОВ M@ C60 (M= Li, Na, K) С ИСПОЛЬЗОВАНИЕМ ПЕРИОДИЧЕСКИХ ГРАНИЧНЫХ …
	2020

[9]	Theoretical Study of Endohedral Fullerenes M@ C 60 (M= Li, Na, or K) in Periodic Boundary Conditions
	2020

[10]	Spin density transfer from guest to host in endohedral heterofullerene dimers
	2019

[11]	The effect of encapsulation of lithium atom on supramolecular triad complexes performance in solar cell by using theoretical approach
	Adsorption, 2019

[12]	Interactions between a water molecule and C 60 in the endohedral fullerene H 2 O@ C 60
	2019

[13]	Structure, stability, and electronic structure properties of quasi-fullernes Cn-q (n= 42, 48 and 60) doped with transition metal atoms (M= Sc, Ti, V and Cr): A Density …
	2019

[14]	Interactions between a water molecule and C60 in the endohedral fullerene H2O@ C60
	2019

[15]	Are Small Quasi‐Fullerenes Capable of Encapsulating Trimetallic Nitrides A3‐xBxN (A, B =Sc, Y, La, x=0‐3)? A DFT Study
	2018

[16]	Evidence for Jahn-Teller effects in endohedral fullerenes
	2018

[17]	A Fully Coupled Quantum Treatment of Nanoconfined Systems: a Water Molecule inside a Fullerene C60.
	Journal of Chemical Theory and Computation, 2018

[18]	Molecular dynamics simulation of the cyclotron motion of ions in a carbon nanotorus induced by gigahertz rotating electric field
	Molecular Simulation, 2018

[19]	Are small quasi-fullerenes capable of encapsulating trimetallic nitrides A3-xBxN (A, B= Sc, Y, La, x= 0-3)? A DFT Study
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[20]	Síntese e caracterização de biocarvões ativados a partir de resíduos de biomassa aplicados na remoção de herbicida 2, 4-D em água
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[21]	Theoretical study of hydration free energy of the C60, Li@ C60, Na@ C60 and K@ C60
	2017

[22]	Theoretical Study of Addition Reactions of L4M(M = Rh, Ir) and L2M(M = Pd, Pt) to Li+@C60
	The Journal of Physical Chemistry A, 2017

[23]	A Theoretical Study of Addition Reactions of L4M (M= Rh, Ir) and L2M (M= Pd, Pt) to Li+@ C60
	The Journal of Physical Chemistry A, 2017

[24]	Structure, Stability and Properties of Boron Encapsulated Complexes of C60, C59B and C59N
	The Journal of Physical Chemistry A, 2017

[25]	Free radical scavenger properties of metal-fullerenes: C60 and C82 with Cu, Ag and Au (atoms and tetramers)
	Computational and Theoretical Chemistry, 2017

[26]	Polarons in endohedral Li+@ C60-dimers and in 1D and 2D crystals
	Solid State Communications, 2017

[27]	Potential energy and dipole moment surfaces for HF@C60: Prediction of spectral and electric response properties
	2017

[28]	Investigation of the Stability of Indole and Analogue Rings Using Quantum Mechanics Computation
	2016

[29]	Spin-Spin Coupling in Nitrogen Atom Encapsulated C60, C59N and their Respective Dimers
	The Journal of Physical Chemistry A, 2016

[30]	Spin-spin coupling in nitrogen atom encapsulated C60, C59 N, and their respective dimers
	2016

[31]	Spin-spin coupling in nitrogen atom encapsulated C 60, C 59 N, and their respective dimers
	J Phys Chem A, 2016

[32]	Probing Thermal Conductivity of Fullerene C60 Hosting a Single Water Molecule
	The Journal of Physical Chemistry C, 2015

[33]	Computational studies of the Ca12O12, Ti12O12, Fe12O12 and Zn12O12 nanocage clusters
	2015

[34]	Simulación de las propiedades energéticas, termodinámicas y espectroscópicas de moléculas nanoconfinadas

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[2]	Electronic Structure Calculations on Endohedral Complexes of Fullerenes: Reminiscences and Prospects Molecules, 2023 DOI:10.3390/molecules28031384

[3]	HEVC based tampered video database development for forensic investigation Multimedia Tools and Applications, 2023 DOI:10.1007/s11042-022-14303-y

[4]	Improved Estimates of Host‐Guest Interaction Energies for Endohedral Fullerenes Containing Rare Gas Atoms, Small Molecules, and Cations ChemPhysChem, 2022 DOI:10.1002/cphc.202200413

[5]	Improved Estimates of Host‐Guest Interaction Energies for Endohedral Fullerenes Containing Rare Gas Atoms, Small Molecules, and Cations ChemPhysChem, 2022 DOI:10.1002/cphc.202200413

[6]	Improved Estimates of Host‐Guest Interaction Energies for Endohedral Fullerenes Containing Rare Gas Atoms, Small Molecules, and Cations ChemPhysChem, 2022 DOI:10.1002/cphc.202200413

[7]	Encapsulation of a Water Molecule inside C60 Fullerene: The Impact of Confinement on Quantum Features Journal of Chemical Theory and Computation, 2021 DOI:10.1021/acs.jctc.1c00662

[8]	Proton dynamics in a single H2O confined in a Buckyball Vibrational Spectroscopy, 2021 DOI:10.1016/j.vibspec.2021.103287

[9]	Proton dynamics in a single H2O confined in a Buckyball Vibrational Spectroscopy, 2021 DOI:10.1016/j.vibspec.2021.103287

[10]	Encapsulation of a Water Molecule inside C60 Fullerene: The Impact of Confinement on Quantum Features Journal of Chemical Theory and Computation, 2021 DOI:10.1021/acs.jctc.1c00662

[11]	Endo- and exohedral chloro-fulleride as η5 ligands: a DFT study on the first-row transition metal complexes Physical Chemistry Chemical Physics, 2021 DOI:10.1039/D0CP05612J

[12]	The effect of encapsulation of lithium atom on supramolecular triad complexes performance in solar cell by using theoretical approach Adsorption, 2020 DOI:10.1007/s10450-019-00196-1

[13]	Theoretical Study of Endohedral Fullerenes M@C60 (M = Li, Na, or K) in Periodic Boundary Conditions Journal of Experimental and Theoretical Physics, 2020 DOI:10.1134/S1063776120090034

[14]	Interactions between a water molecule and C60 in the endohedral fullerene H2O@C60 Physical Chemistry Chemical Physics, 2019 DOI:10.1039/C8CP04390F

[15]	Structure, stability, and electronic structure properties of quasi-fullerenes Cn-q (n = 42, 48 and 60) doped with transition metal atoms (M = Sc, Ti, V and Cr): A Density Functional Theory study Computational and Theoretical Chemistry, 2019 DOI:10.1016/j.comptc.2019.02.008

[16]	Spin density transfer from guest to host in endohedral heterofullerene dimers Physical Chemistry Chemical Physics, 2019 DOI:10.1039/C9CP00442D

[17]	Endohedral alkali cations promote charge transfer transitions in complexes of C60 with [10]cycloparaphenylenes Physical Chemistry Chemical Physics, 2019 DOI:10.1039/C9CP02625H

[18]	Are Small Quasi-Fullerenes Capable of Encapsulating Trimetallic Nitrides A3-x Bx N (A, B =Sc, Y, La, x= 0-3)? A DFT Study ChemistrySelect, 2018 DOI:10.1002/slct.201801038

[19]	Evidence for Jahn-Teller effects in endohedral fullerenes Journal of Physics: Conference Series, 2018 DOI:10.1088/1742-6596/1148/1/012003

[20]	Fully Coupled Quantum Treatment of Nanoconfined Systems: A Water Molecule inside a Fullerene C60 Journal of Chemical Theory and Computation, 2018 DOI:10.1021/acs.jctc.8b00801

[21]	Fully Coupled Quantum Treatment of Nanoconfined Systems: A Water Molecule inside a Fullerene C60 Journal of Chemical Theory and Computation, 2018 DOI:10.1021/acs.jctc.8b00801

[22]	Are Small Quasi‐Fullerenes Capable of Encapsulating Trimetallic Nitrides A3‐xBxN (A, B =Sc, Y, La, x=0‐3)? A DFT Study ChemistrySelect, 2018 DOI:10.1002/slct.201801038

[23]	Potential energy and dipole moment surfaces for HF@C60: Prediction of spectral and electric response properties The Journal of Chemical Physics, 2017 DOI:10.1063/1.5006589

[24]	Theoretical Study of Addition Reactions of L4M(M = Rh, Ir) and L2M(M = Pd, Pt) to Li+@C60 The Journal of Physical Chemistry A, 2017 DOI:10.1021/acs.jpca.7b01086

[25]	Structure, Stability, and Properties of Boron Encapsulated Complexes of C60, C59B, and C59N The Journal of Physical Chemistry A, 2017 DOI:10.1021/acs.jpca.6b10649

[26]	Free radical scavenger properties of metal-fullerenes: C60 and C82 with Cu, Ag and Au (atoms and tetramers) Computational and Theoretical Chemistry, 2017 DOI:10.1016/j.comptc.2017.06.015

[27]	Theoretical Study of Addition Reactions of L4M(M = Rh, Ir) and L2M(M = Pd, Pt) to Li+@C60 The Journal of Physical Chemistry A, 2017 DOI:10.1021/acs.jpca.7b01086

[28]	Structure, Stability, and Properties of Boron Encapsulated Complexes of C60, C59B, and C59N The Journal of Physical Chemistry A, 2017 DOI:10.1021/acs.jpca.6b10649

[29]	Molecular dynamics simulation of the cyclotron motion of ions in a carbon nanotorus induced by gigahertz rotating electric field Molecular Simulation, 2017 DOI:10.1080/08927022.2017.1366656

[30]	Polarons in endohedral Li + @C 60 - dimers and in 1D and 2D crystals Solid State Communications, 2017 DOI:10.1016/j.ssc.2017.07.017

[31]	Potential energy and dipole moment surfaces for HF@C60: Prediction of spectral and electric response properties The Journal of Chemical Physics, 2017 DOI:10.1063/1.5006589

[32]	Spin–Spin Coupling in Nitrogen Atom Encapsulated C60, C59N, and Their Respective Dimers The Journal of Physical Chemistry A, 2016 DOI:10.1021/acs.jpca.6b03817

[33]	Spin–Spin Coupling in Nitrogen Atom Encapsulated C60, C59N, and Their Respective Dimers The Journal of Physical Chemistry A, 2016 DOI:10.1021/acs.jpca.6b03817

[34]	Probing Thermal Conductivity of Fullerene C60 Hosting a Single Water Molecule The Journal of Physical Chemistry C, 2015 DOI:10.1021/acs.jpcc.5b05663

[35]	Probing Thermal Conductivity of Fullerene C60 Hosting a Single Water Molecule The Journal of Physical Chemistry C, 2015 DOI:10.1021/acs.jpcc.5b05663

[36]	Computational studies of the Ca12O12, Ti12O12, Fe12O12 and Zn12O12 nanocage clusters Chemical Physics Letters, 2015 DOI:10.1016/j.cplett.2015.05.069

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