Lista de obras - Per-Olof Åstrand - Dominio Público Uruguay

A charge-dipole model for the static polarizability of nanostructures including aliphatic, olephinic, and aromatic systems

artículo científico publicado en 2008

A test on reactive force fields for the study of silica dimerization reactions

artículo científico publicado en 2015

Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: Bridging the Gap between Quantum Chemistry and Molecular Simulations.

artículo científico publicado en 2000

An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules

article

An electrostatic interaction model for frequency-dependent polarizability: methodology and applications to hydrocarbons and fullerenes

artículo científico publicado en 2007

Atomic Charges of the Water Molecule and the Water Dimer

Atomic dipole moments calculated using analytical molecular second-moment gradients

scientific article published on 01 June 2004

Complex frequency-dependent polarizability through the π → π* excitation energy of azobenzene molecules by a combined charge-transfer and point-dipole interaction model

artículo científico publicado en 2014

Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids.

artículo científico publicado en 2015

Frequency-Dependent Polarizabilities of Amino Acids as Calculated by an Electrostatic Interaction Model.

artículo científico publicado en 2005

Geometrical flexibility of platinum nanoclusters: impacts on catalytic decomposition of ethylene glycol.

artículo científico publicado en 2017

Lithium ion-water clusters in strong electric fields: a quantum chemical study

artículo científico publicado en 2015

Local Field Factors and Dielectric Properties of Liquid Benzene

artículo científico publicado en 2015

Magnetizabilities and Nuclear Shielding Constants of the Fluoromethanes in the Gas Phase and Solution

Molecular Magnetizabilities: Zero-Point Vibrational Effects and the Breakdown of Pascal's Rule

article

Molecular dynamics simulations of the interactions between platinum clusters and carbon platelets

scientific article published on 25 January 2008

Nonmetallic electronegativity equalization and point-dipole interaction model including exchange interactions for molecular dipole moments and polarizabilities

artículo científico publicado en 2009

Optical Rotation Calculations for Fluorinated Alcohols, Amines, Amides and Esters

artículo científico publicado en 2016

Optical Rotation Calculations for a Set of Pyrrole Compounds

artículo científico publicado en 2016

Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence

artículo científico publicado en 2016

Quantitative prediction of the absorption maxima of azobenzene dyes from bond lengths and critical points in the electron density

artículo científico publicado en 2007

Quantitative structure-property relationship modeling of Grätzel solar cell dyes.

artículo científico publicado en 2013

Refractive index of liquid water in different solvent models

scientific article published on 01 February 2005

Solvent Effects on Optical Rotation: On the Balance between Hydrogen Bonding and Shifts in Dihedral Angles.

artículo científico publicado en 2017

Solvent effects on the n-->pi* electronic transition in formaldehyde: a combined coupled cluster/molecular dynamics study

artículo científico publicado en 2004

Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method

scientific article published on 01 March 2006

Structural and electronic properties of the Pt(n)-PAH complex (n = 1, 2) from density functional calculations

artículo científico publicado en 2014

The magnetizability anisotropy and rotational g factor of deuterium hydride and the deuterium molecule

Thermo-molecular orientation effects in fluids of dipolar dumbbells

artículo científico publicado en 2014

Validation of critical points in the electron density as descriptors by building quantitative structure-property relationships for the atomic polar tensor

artículo científico publicado en 2007

Zero-point vibrational contributions to fluorine shieldings in organic molecules

article

Zero-point vibrational effects on optical rotation

Zero-point vibrational effects on proton shieldings: functional-group contributions from ab initio calculations.

artículo científico publicado en 2001

Lista de obras de Per-Olof Åstrand

A charge-dipole model for the static polarizability of nanostructures including aliphatic, olephinic, and aromatic systems

A test on reactive force fields for the study of silica dimerization reactions

Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: Bridging the Gap between Quantum Chemistry and Molecular Simulations.

An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules

An electrostatic interaction model for frequency-dependent polarizability: methodology and applications to hydrocarbons and fullerenes

Atomic Charges of the Water Molecule and the Water Dimer

Atomic dipole moments calculated using analytical molecular second-moment gradients

Complex frequency-dependent polarizability through the π → π* excitation energy of azobenzene molecules by a combined charge-transfer and point-dipole interaction model

Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids.

Frequency-Dependent Polarizabilities of Amino Acids as Calculated by an Electrostatic Interaction Model.

Geometrical flexibility of platinum nanoclusters: impacts on catalytic decomposition of ethylene glycol.

Lithium ion-water clusters in strong electric fields: a quantum chemical study

Local Field Factors and Dielectric Properties of Liquid Benzene

Magnetizabilities and Nuclear Shielding Constants of the Fluoromethanes in the Gas Phase and Solution

Molecular Magnetizabilities: Zero-Point Vibrational Effects and the Breakdown of Pascal's Rule

Molecular dynamics simulations of the interactions between platinum clusters and carbon platelets

Nonmetallic electronegativity equalization and point-dipole interaction model including exchange interactions for molecular dipole moments and polarizabilities

Optical Rotation Calculations for Fluorinated Alcohols, Amines, Amides and Esters

Optical Rotation Calculations for a Set of Pyrrole Compounds

Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence

Quantitative prediction of the absorption maxima of azobenzene dyes from bond lengths and critical points in the electron density

Quantitative structure-property relationship modeling of Grätzel solar cell dyes.

Refractive index of liquid water in different solvent models

Solvent Effects on Optical Rotation: On the Balance between Hydrogen Bonding and Shifts in Dihedral Angles.

Solvent effects on the n-->pi* electronic transition in formaldehyde: a combined coupled cluster/molecular dynamics study

Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method

Structural and electronic properties of the Pt(n)-PAH complex (n = 1, 2) from density functional calculations

The magnetizability anisotropy and rotational g factor of deuterium hydride and the deuterium molecule

Thermo-molecular orientation effects in fluids of dipolar dumbbells

Validation of critical points in the electron density as descriptors by building quantitative structure-property relationships for the atomic polar tensor

Zero-point vibrational contributions to fluorine shieldings in organic molecules

Zero-point vibrational effects on optical rotation

Zero-point vibrational effects on proton shieldings: functional-group contributions from ab initio calculations.