Lista de obras -

A DFT Study of the Electronic Spectrum of theα-Keggin Anion [CoIIW12O40]6-

artículo científico publicado en 2002

A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory

article by Matija Zlatar et al published 2009 in Springer Series in Chemical Physics

A non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT).

artículo científico publicado en 2017

A novel density functional study of the ground state properties of a localized trinuclear copper(II,II,III) mixed-valence system

artículo científico publicado en 2002

A theoretical characterization of covalency in rare earth complexes through their absorption electronic properties: f-f transitions.

artículo científico publicado en 2006

Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States

article published in 2015

Assessment of theoretical prediction of the NMR shielding tensor of 195PtClxBr(6-x)(2-) complexes by DFT calculations: experimental and computational results

artículo científico publicado en 2005

Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the 59Co shielding tensor using LF-DFT

Core electron excitations in U(4+): modelling of the nd(10)5f(2)→nd(9)5f(3) transitions with n = 3, 4 and 5 by ligand field tools and density functional theory.

artículo científico publicado en 2016

DFT investigation of the influence of Jahn–Teller distortion on the aromaticity in square-planar arsenic and antimony clusters

scholarly article by Marko Perić et al published September 2014 in Polyhedron

DFT study of the Jahn–Teller effect in Cu(II) chelate complexes

Density Functional Theory Study of the Multimode Jahn-Teller Effect – Ground State Distortion of Benzene Cation

Density functional theory for the study of the multimode Jahn-Teller effect

artículo científico publicado en 2010

Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion

Effect of Ca(2+) codoping on the Eu(2+) luminescence properties in the Sr2Si5N8 host lattice: a theoretical approach.

artículo científico publicado en 2015

Electron-structure calculations and bond order analysis using density functional theory of cationic dinuclear arene ruthenium complexes

artículo científico publicado en 2007

Electronic Structure and Photoluminescence Properties of Eu(η9-C9H9)2

scientific article published on 17 December 2019

Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations.

artículo científico publicado en 2017

Exchange energy gradients with respect to atomic positions and cell parameters within the Hartree-Fock Gamma-point approximation

artículo científico publicado en 2006

Experimental and Theoretical Studies of the Site Exchanges in Rh4(CO)12 and IrRh3(CO)12 ⬇️

artículo científico publicado el 19 de octubre de 1998

First Principles Search for Multiferroism in BiCrO3

article by Nicola A. Hill et al published April 2002 in Journal of Physical Chemistry

General treatment of the multimode Jahn-Teller effect: study of fullerene cations.

artículo científico publicado en 2013

Ground State and Excited Stated Properties of Hexaamminechromium(III) Ion: A Density Functional Study ⬇️

artículo científico publicado el 27 de julio de 1998

Intrinsic Distortion Path in the analysis of the Jahn–Teller effect

Investigating the M*He exciplexes, M={Li,Na,K,Rb,Cs,Fr}: density functional approach

scientific article published on 01 December 2004

Jahn-Teller instability in cationic boron and carbon buckyballs B80+ and C60+: a comparative study

scientific article published on 01 February 2013

Ligand field density functional theory calculation of the 4f2→ 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+.

artículo científico publicado en 2013

Ligand field density functional theory for the prediction of future domestic lighting

artículo científico publicado en 2014

Magnetic Anisotropy in “Scorpionate” First-Row Transition-Metal Complexes: A Theoretical Investigation

artículo científico publicado en 2015

Non-empirical Prediction of the Photophysical and Magnetic Properties of Systems with Open d- and f-Shells Based on Combined Ligand Field and Density Functional Theory (LFDFT)

artículo científico publicado en 2014

Photoluminescence properties of Yb(2+) ions doped in the perovskites CsCaX3 and CsSrX3 (X = Cl, Br, and I) - a comparative study

artículo científico publicado en 2016

Photon cascade emission in Pr3+ doped fluorides with CaF2 structure: Application of a model for its prediction

article

Polytopal rearrangement of [Ni(acac)2(py)]: a new square pyramid<==>trigonal bipyramid twist mechanism

scientific article published on 01 February 2004

Prospecting Lighting Applications with Ligand Field Tools and Density Functional Theory: A First-Principles Account of the 4f(7)-4f(6)5d(1) Luminescence of CsMgBr3:Eu(2+).

artículo científico publicado en 2015

Spherical aromaticity of Jahn–Teller active fullerene ions

Tailoring the optical properties of lanthanide phosphors: prediction and characterization of the luminescence of Pr(3+)-doped LiYF4.

artículo científico publicado en 2015

The angular overlap model extended for two-open-shell f and d electrons

artículo científico publicado en 2014

The choice of the exchange-correlation functional for the determination of the jahn-teller parameters by the density functional theory

The theoretical account of the ligand field bonding regime and magnetic anisotropy in the DySc2N@C80 Single Ion Magnet endohedral fullerene

artículo científico publicado en 2014

Theoretical investigation of the bonding properties of N-heterocyclic carbenes coordinated to electron-rich d8 metal centers

Treatment of the Multimode Jahn–Teller Problem in Small Aromatic Radicals

artículo científico publicado en 2011

Lista de obras de

A DFT Study of the Electronic Spectrum of theα-Keggin Anion [CoIIW12O40]6-

A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory

A non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT).

A novel density functional study of the ground state properties of a localized trinuclear copper(II,II,III) mixed-valence system

A theoretical characterization of covalency in rare earth complexes through their absorption electronic properties: f-f transitions.

Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States

Assessment of theoretical prediction of the NMR shielding tensor of 195PtClxBr(6-x)(2-) complexes by DFT calculations: experimental and computational results

Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the 59Co shielding tensor using LF-DFT

Core electron excitations in U(4+): modelling of the nd(10)5f(2)→nd(9)5f(3) transitions with n = 3, 4 and 5 by ligand field tools and density functional theory.

DFT investigation of the influence of Jahn–Teller distortion on the aromaticity in square-planar arsenic and antimony clusters

DFT study of the Jahn–Teller effect in Cu(II) chelate complexes

Density Functional Theory Study of the Multimode Jahn-Teller Effect – Ground State Distortion of Benzene Cation

Density functional theory for the study of the multimode Jahn-Teller effect

Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion

Effect of Ca(2+) codoping on the Eu(2+) luminescence properties in the Sr2Si5N8 host lattice: a theoretical approach.

Electron-structure calculations and bond order analysis using density functional theory of cationic dinuclear arene ruthenium complexes

Electronic Structure and Photoluminescence Properties of Eu(η9-C9H9)2

Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations.

Exchange energy gradients with respect to atomic positions and cell parameters within the Hartree-Fock Gamma-point approximation

Experimental and Theoretical Studies of the Site Exchanges in Rh4(CO)12 and IrRh3(CO)12 ⬇️

First Principles Search for Multiferroism in BiCrO3

General treatment of the multimode Jahn-Teller effect: study of fullerene cations.

Ground State and Excited Stated Properties of Hexaamminechromium(III) Ion: A Density Functional Study ⬇️

Intrinsic Distortion Path in the analysis of the Jahn–Teller effect

Investigating the M*He exciplexes, M={Li,Na,K,Rb,Cs,Fr}: density functional approach

Jahn-Teller instability in cationic boron and carbon buckyballs B80+ and C60+: a comparative study

Ligand field density functional theory calculation of the 4f2→ 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+.

Ligand field density functional theory for the prediction of future domestic lighting

Magnetic Anisotropy in “Scorpionate” First-Row Transition-Metal Complexes: A Theoretical Investigation

Non-empirical Prediction of the Photophysical and Magnetic Properties of Systems with Open d- and f-Shells Based on Combined Ligand Field and Density Functional Theory (LFDFT)

Photoluminescence properties of Yb(2+) ions doped in the perovskites CsCaX3 and CsSrX3 (X = Cl, Br, and I) - a comparative study

Photon cascade emission in Pr3+ doped fluorides with CaF2 structure: Application of a model for its prediction

Polytopal rearrangement of [Ni(acac)2(py)]: a new square pyramid<==>trigonal bipyramid twist mechanism

Prospecting Lighting Applications with Ligand Field Tools and Density Functional Theory: A First-Principles Account of the 4f(7)-4f(6)5d(1) Luminescence of CsMgBr3:Eu(2+).

Spherical aromaticity of Jahn–Teller active fullerene ions

Tailoring the optical properties of lanthanide phosphors: prediction and characterization of the luminescence of Pr(3+)-doped LiYF4.

The angular overlap model extended for two-open-shell f and d electrons

The choice of the exchange-correlation functional for the determination of the jahn-teller parameters by the density functional theory

The theoretical account of the ligand field bonding regime and magnetic anisotropy in the DySc2N@C80 Single Ion Magnet endohedral fullerene

Theoretical investigation of the bonding properties of N-heterocyclic carbenes coordinated to electron-rich d8 metal centers

Treatment of the Multimode Jahn–Teller Problem in Small Aromatic Radicals