List of works - Aggelos Avramopoulos

A Comprehensive Computational Study of the Interaction between Human Serum Albumin and Fullerenes.

scientific article published on 2 November 2015

A Computational Study of the Interaction and Polarization Effects of Complexes Involving Molecular Graphene and C60 or a Nucleobases

scientific article published on 21 December 2015

A comparative study of the dipole polarizability of some Zn clusters.

scientific article published in October 2005

Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives

scientific article published on 29 August 2016

Calculation of the microscopic and macroscopic linear and nonlinear optical properties of liquid acetonitrile. II. Local fields and linear and nonlinear susceptibilities in quadrupolar approximation

scientific article published on 21 February 2007

Compilation of Data and Modelling of Nanoparticle Interactions and Toxicity in the NanoPUZZLES Project

scientific article

Computational investigation of fullerene-DNA interactions: Implications of fullerene's size and functionalization on DNA structure and binding energetics.

scientific article published on 24 February 2017

Critical assessment of density functional theory for computing vibrational (hyper)polarizabilities

Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene.

scientific article published on December 2010

Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+

scientific article published on 14 October 2010

Electronic contributions to linear and nonlinear electric properties in fullerene-based molecular systems

Elucidation of conformational states, dynamics, and mechanism of binding in human κ-opioid receptor complexes

scientific article

Elucidation of the binding mechanism of renin using a wide array of computational techniques and biological assays

scientific article published on 25 September 2015

Linear and nonlinear electric properties and their dependence on the conformation and intramolecular H-bonding: A model study

scientific article published in September 2006

Linear and nonlinear optical properties of [60]fullerene derivatives.

scientific article published on 15 January 2009

Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives.

scientific article published in October 2009

Linear and nonlinear optical properties of triphenylamine-functionalized C60: insights from theory and experiment.

scientific article

On the Electronic Structure of H-Ng-Ng-F (Ng = Ar, Kr, Xe) and the Nonlinear Optical Properties of HXe2F.

scientific article

On the origin of the large electron correlation contribution to the hyperpolarizabilities of some diacetylene rare gas compounds.

scientific article

On the stability, electronic structure, and nonlinear optical properties of HXeOXeF and FXeOXeF.

scientific article published on 23 August 2011

On the vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeF.

scientific article

Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities

scientific article published on 16 May 2013

Size-dependent electronic properties of nanomaterials: How this novel class of nanodescriptors supposed to be calculated?

Stability and binding effects of silver(I) complexes at lipoxygenase-1

Structural and static electric response properties of highly symmetric lithiated silicon cages: theoretical predictions

scientific article published on 16 February 2012

Systematic molecular dynamics, MM-PBSA, and ab initio approaches to the saquinavir resistance mechanism in HIV-1 PR due to 11 double and multiple mutations

scientific article published on 31 July 2014

Tailoring Colors by O Annulation of Polycyclic Aromatic Hydrocarbons

scientific article

The dipole moment, polarizabilities, and first hyperpolarizabilities of HArF. A computational and comparative study

scientific article published on 01 May 2004

Theoretical investigations of the IR spectroscopy of Ni(C(2)S(2)H(2))(2). A case study of the P_VMWCI(2) algorithm including anharmonic effects.

scientific article published on 22 September 2010

Theoretical modelling of photoswitching of hyperpolarisabilities in ruthenium complexes

scientific article

List of works by Aggelos Avramopoulos

A Comprehensive Computational Study of the Interaction between Human Serum Albumin and Fullerenes.

A Computational Study of the Interaction and Polarization Effects of Complexes Involving Molecular Graphene and C60 or a Nucleobases

A comparative study of the dipole polarizability of some Zn clusters.

Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives

Calculation of the microscopic and macroscopic linear and nonlinear optical properties of liquid acetonitrile. II. Local fields and linear and nonlinear susceptibilities in quadrupolar approximation

Compilation of Data and Modelling of Nanoparticle Interactions and Toxicity in the NanoPUZZLES Project

Computational investigation of fullerene-DNA interactions: Implications of fullerene's size and functionalization on DNA structure and binding energetics.

Critical assessment of density functional theory for computing vibrational (hyper)polarizabilities

Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene.

Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+

Electronic contributions to linear and nonlinear electric properties in fullerene-based molecular systems

Elucidation of conformational states, dynamics, and mechanism of binding in human κ-opioid receptor complexes

Elucidation of the binding mechanism of renin using a wide array of computational techniques and biological assays

Linear and nonlinear electric properties and their dependence on the conformation and intramolecular H-bonding: A model study

Linear and nonlinear optical properties of [60]fullerene derivatives.

Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives.

Linear and nonlinear optical properties of triphenylamine-functionalized C60: insights from theory and experiment.

On the Electronic Structure of H-Ng-Ng-F (Ng = Ar, Kr, Xe) and the Nonlinear Optical Properties of HXe2F.

On the origin of the large electron correlation contribution to the hyperpolarizabilities of some diacetylene rare gas compounds.

On the stability, electronic structure, and nonlinear optical properties of HXeOXeF and FXeOXeF.

On the vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeF.

Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities

Size-dependent electronic properties of nanomaterials: How this novel class of nanodescriptors supposed to be calculated?

Stability and binding effects of silver(I) complexes at lipoxygenase-1

Structural and static electric response properties of highly symmetric lithiated silicon cages: theoretical predictions

Systematic molecular dynamics, MM-PBSA, and ab initio approaches to the saquinavir resistance mechanism in HIV-1 PR due to 11 double and multiple mutations

Tailoring Colors by O Annulation of Polycyclic Aromatic Hydrocarbons

The dipole moment, polarizabilities, and first hyperpolarizabilities of HArF. A computational and comparative study

Theoretical investigations of the IR spectroscopy of Ni(C(2)S(2)H(2))(2). A case study of the P_VMWCI(2) algorithm including anharmonic effects.

Theoretical modelling of photoswitching of hyperpolarisabilities in ruthenium complexes