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A DFT investigation of lithium adsorption on graphenes as a potential anode material in lithium-ion batteries

Journal of molecular graphics & modelling, 2021-11, Vol.108, p.107998-107998, Article 107998

2021

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Exploring the MP2 energy surface of nanoalloy clusters with a genetic algorithm: Application to sodium–potassium

Chemical physics letters, 2015-10, Vol.639, p.135-141

2015

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Vibrational energy transfer in N(2D)+N2 collisions: A quasiclassical trajectory study

Chemical physics letters, 2013-07, Vol.577, p.27-31

2013

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Vibrational energy transfer in N ( 2 D ) + N 2 collisions: A quasiclassical trajectory study

Chemical physics letters, 2013-07, Vol.577, p.27-31

2013

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Size evolution of structures and energetics of iron clusters (Fe n , n ≤ 36): Molecular dynamics studies using a Lennard–Jones type potential

Journal of alloys and compounds, 2005-11, Vol.403 (1), p.349-356

2005

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Quantum Charge Transfer Study of Triply Charged Ions in the Adiabatic Representation: the (BHe)3+ System

Journal of the Brazilian Chemical Society, 1998-09, Vol.9 (5), p.449-454

1998

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Controlled release of rhodium (II) carboxylates and their association complexes with cyclodextrins from hydroxyapatite matrix

Biomaterials, 2002-06, Vol.23 (12), p.2519-2526

2002

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An approach for interpreting thermogravimetric profiles using artificial intelligence

Thermochimica acta, 2007-01, Vol.452 (2), p.140-148

2007

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Applications of genetic algorithms for inverting positron lifetime spectrum

Chemical physics letters, 2005-09, Vol.412 (4), p.353-358

2005

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Calculation of three dimensional cross-sections for the Ar–N2 system from two-dimensional coupled equations plus a three-dimensional boundary condition

Chemical physics letters, 2000-12, Vol.332 (1-2), p.159-166

2000

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Spherical potential energy function from second virial coefficient using Tikhonov regularization and truncated singular value decomposition

Chemical physics letters, 1998-11, Vol.296 (3), p.233-238

1998

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Calculation of three dimensional cross-sections for the Ar–N 2 system from two-dimensional coupled equations plus a three-dimensional boundary condition

Chemical physics letters, 2000-12, Vol.332 (1), p.159-166

2000

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Hopfield neural network model for calculating the potential energy function from second virial data

Chemical physics, 2000-10, Vol.260 (3), p.347-352

2000

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Classical trajectory study on Ar−Cl 2 van der Waals system using a recent potential

Chemical physics, 1999-03, Vol.241 (3), p.305-311

1999

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Classical trajectory study on Ar−Cl2 van der Waals system using a recent potential

Chemical physics, 1999-03, Vol.241 (3), p.305-311

1999

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Classical analysis of intermolecular potentials for Ar–CO2 rotational collisions

Canadian journal of chemistry, 2001-02, Vol.79 (2), p.211-220

2001

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A critical analysis of the two-dimensional atom ellipsoid model to study rotational collisions

Chemical physics, 1996-12, Vol.213 (1), p.303-311

1996

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A comparison of state-to-state rotational total cross sections using two- and three-dimensional close coupled approaches

Chemical physics letters, 1996-03, Vol.251 (5), p.346-352

1996

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A route to inversion for rotational collisions using hard shape potentials

Chemical physics, 1996-05, Vol.205 (3), p.401-406

1996

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The symmetrization in the classical path approach applied to vibrational cross sections

Chemical physics, 1995-11, Vol.200 (1-2), p.137-140

1995

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Electrochemical study of charge transfer in conducting polymers

Journal of the Brazilian Chemical Society, 1997, Vol.8 (2), p.175-180

1997

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A hard shape potential model for atom—symmetric top inelastic cross sections

Chemical physics, 1993-10, Vol.176 (1), p.155-164

1993

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The hardness factor in rotational inelastic scattering

Molecular physics, 1992-11, Vol.77 (4), p.727-733

1992

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Artificial neural networks applied to theoretical chemistry

Proceedings 5th Brazilian Symposium on Neural Networks (Cat. No.98EX209), 1998, p.232-234

1998

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Quantum and classical path calculations of the total cross section for He + ( 2S) + Ne (2p 6, 1S) → He + ( 2S) + Ne (2p 53s 1P) with collision energy from 20 to 70.9 eV

Journal of molecular structure. Theochem, 1995-10, Vol.341 (1), p.149-155

1995

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A DFT investigation of lithium adsorption on graphenes as a potential anode material in lithium-ion batteries

Exploring the MP2 energy surface of nanoalloy clusters with a genetic algorithm: Application to sodium–potassium

Vibrational energy transfer in N(2D)+N2 collisions: A quasiclassical trajectory study

Vibrational energy transfer in N ( 2 D ) + N 2 collisions: A quasiclassical trajectory study

Size evolution of structures and energetics of iron clusters (Fe n , n ≤ 36): Molecular dynamics studies using a Lennard–Jones type potential

Quantum Charge Transfer Study of Triply Charged Ions in the Adiabatic Representation: the (BHe)3+ System

Controlled release of rhodium (II) carboxylates and their association complexes with cyclodextrins from hydroxyapatite matrix

An approach for interpreting thermogravimetric profiles using artificial intelligence

Applications of genetic algorithms for inverting positron lifetime spectrum

Calculation of three dimensional cross-sections for the Ar–N2 system from two-dimensional coupled equations plus a three-dimensional boundary condition

Spherical potential energy function from second virial coefficient using Tikhonov regularization and truncated singular value decomposition

Calculation of three dimensional cross-sections for the Ar–N 2 system from two-dimensional coupled equations plus a three-dimensional boundary condition

Hopfield neural network model for calculating the potential energy function from second virial data

Classical trajectory study on Ar−Cl 2 van der Waals system using a recent potential

Classical trajectory study on Ar−Cl2 van der Waals system using a recent potential

Classical analysis of intermolecular potentials for Ar–CO2 rotational collisions

A critical analysis of the two-dimensional atom ellipsoid model to study rotational collisions

A comparison of state-to-state rotational total cross sections using two- and three-dimensional close coupled approaches

A route to inversion for rotational collisions using hard shape potentials

The symmetrization in the classical path approach applied to vibrational cross sections

Electrochemical study of charge transfer in conducting polymers

A hard shape potential model for atom—symmetric top inelastic cross sections

The hardness factor in rotational inelastic scattering

Artificial neural networks applied to theoretical chemistry

Quantum and classical path calculations of the total cross section for He + ( 2S) + Ne (2p 6, 1S) → He + ( 2S) + Ne (2p 53s 1P) with collision energy from 20 to 70.9 eV

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