Lista de obras -

A unique new multiband molecular conductor: [BDTA][Ni(dmit)2]2

artículo científico publicado en 2005

Ab Initio Transition State Searching in Complex Systems: Fatty Acid Decarboxylation in Minerals ⬇️

artículo científico publicado el 4 de marzo de 2011

Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation

scientific article published on 01 November 2004

Calculation of metallic and insulating phases of V2O3 by hybrid density functionals

scientific article published on 01 February 2014

Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthalene

article

Concordant epigenetic silencing of transforming growth factor-beta signaling pathway genes occurs early in breast carcinogenesis.

artículo científico publicado en 2007

Density functional theory in the solid state

artículo científico publicado en 2014

Dielectric and vibrational properties of amino acids.

artículo científico publicado en 2004

Electronic and magnetic properties of Ti(2)O(3), Cr(2)O(3), and Fe(2)O(3) calculated by the screened exchange hybrid density functional

artículo científico publicado en 2012

Enhancement of light emission in Bragg monolayer-thick quantum well structures

scientific article published on 15 July 2019

Extraordinarily long-ranged structural relaxation in defective achiral carbon nanotubes

artículo científico publicado en 2012

Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)

scientific article published on 12 July 2006

High-pressure effects in the layered semiconductor germanium selenide

artículo científico publicado en 1995

High-pressure polymorphism in L-cysteine: the crystal structures of L-cysteine-III and L-cysteine-IV

scientific article published on 15 March 2006

Implications of bond disorder in a S=1 kagome lattice.

artículo científico publicado en 2018

Influence of the R-substituents on the properties of [Ni(R2pipdt)(dmit)] complexes and crystal structure where R = CH2C6H5

artículo científico publicado en 2007

Muon-spin relaxation study of the double perovskite insulators Sr2BOsO6(B = Fe, Y, ln) ⬇️

artículo científico publicado en 2016

Pressure-induced polymorphism in CuCl: An ab initio study

artículo científico publicado en 1995

Quantum mechanical tunneling in the automerization of cyclobutadiene

scientific article published on 01 March 2018

Reproducibility in density functional theory calculations of solids

artículo científico publicado en 2016

Structural characterization and physical properties of the new transition metal oxyselenide La2O2ZnSe2

artículo científico publicado en 2013

Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study.

artículo científico publicado en 2009

Structure and properties of silicon XII: A complex tetrahedrally bonded phase

artículo científico publicado en 1995

Super-radiant mode in InAs-monolayer-based Bragg structures

artículo científico publicado en 2015

Tetrahedral structures and phase transitions in III-V semiconductors

artículo científico publicado en 1994

The complex excited-state behavior of a polyspirobifluorene derivative: the role of spiroconjugation and mixed charge transfer character on excited-state stabilization and radiative lifetime.

artículo científico publicado en 2008

The effects of screening length in the non-local screened-exchange functional.

artículo científico publicado en 2014

The high-pressure electronic structure of the [Ni(ptdt)2] organic molecular conductor

artículo científico publicado en 2012

Theoretical adlayer surface morphology of wurtzite 2 × 2 reconstructions of the GaN(0001) surface

artículo científico publicado en 2004

Theoretical stability limit of diamond at ultrahigh pressure

artículo científico publicado en 1995

Theoretical study of high-density phases of covalent semiconductors. I.Ab initiotreatment

artículo científico publicado en 1994

Theoretical study of high-density phases of covalent semiconductors. II. Empirical treatment

artículo científico publicado en 1994

Using 17O solid-state NMR and first principles calculation to characterise structure and dynamics in inorganic framework materials

article

Very low energy surface of silicon

artículo científico publicado en 1994

Vibrational and elastic effects of point defects in silicon

article

Vibrational properties of the layered semiconductor germanium sulfide under hydrostatic pressure: Theory and experiment

artículo científico publicado en 1996

Weed seed resources for birds in fields with contrasting conventional and genetically modified herbicide-tolerant crops

artículo científico publicado en 2006

Lista de obras de

A unique new multiband molecular conductor: [BDTA][Ni(dmit)2]2

Ab Initio Transition State Searching in Complex Systems: Fatty Acid Decarboxylation in Minerals ⬇️

Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation

Calculation of metallic and insulating phases of V2O3 by hybrid density functionals

Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthalene

Concordant epigenetic silencing of transforming growth factor-beta signaling pathway genes occurs early in breast carcinogenesis.

Density functional theory in the solid state

Dielectric and vibrational properties of amino acids.

Electronic and magnetic properties of Ti(2)O(3), Cr(2)O(3), and Fe(2)O(3) calculated by the screened exchange hybrid density functional

Enhancement of light emission in Bragg monolayer-thick quantum well structures

Extraordinarily long-ranged structural relaxation in defective achiral carbon nanotubes

Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)

High-pressure effects in the layered semiconductor germanium selenide

High-pressure polymorphism in L-cysteine: the crystal structures of L-cysteine-III and L-cysteine-IV

Implications of bond disorder in a S=1 kagome lattice.

Influence of the R-substituents on the properties of [Ni(R2pipdt)(dmit)] complexes and crystal structure where R = CH2C6H5

Muon-spin relaxation study of the double perovskite insulators Sr2BOsO6(B = Fe, Y, ln) ⬇️

Pressure-induced polymorphism in CuCl: An ab initio study

Quantum mechanical tunneling in the automerization of cyclobutadiene

Reproducibility in density functional theory calculations of solids

Structural characterization and physical properties of the new transition metal oxyselenide La2O2ZnSe2

Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study.

Structure and properties of silicon XII: A complex tetrahedrally bonded phase

Super-radiant mode in InAs-monolayer-based Bragg structures

Tetrahedral structures and phase transitions in III-V semiconductors

The complex excited-state behavior of a polyspirobifluorene derivative: the role of spiroconjugation and mixed charge transfer character on excited-state stabilization and radiative lifetime.

The effects of screening length in the non-local screened-exchange functional.

The high-pressure electronic structure of the [Ni(ptdt)2] organic molecular conductor

Theoretical adlayer surface morphology of wurtzite 2 × 2 reconstructions of the GaN(0001) surface

Theoretical stability limit of diamond at ultrahigh pressure

Theoretical study of high-density phases of covalent semiconductors. I.Ab initiotreatment

Theoretical study of high-density phases of covalent semiconductors. II. Empirical treatment

Using 17O solid-state NMR and first principles calculation to characterise structure and dynamics in inorganic framework materials

Very low energy surface of silicon

Vibrational and elastic effects of point defects in silicon

Vibrational properties of the layered semiconductor germanium sulfide under hydrostatic pressure: Theory and experiment

Weed seed resources for birds in fields with contrasting conventional and genetically modified herbicide-tolerant crops