Lista de obras -

A Generalized Grid-Based Fast Multipole Method for Integrating Helmholtz Kernels.

artículo científico publicado en 2017

A combined quantum chemical and crystallographic study on the oxidized binuclear center of cytochrome c oxidase

artículo científico publicado en 2011

A divide and conquer real-space approach for all-electron molecular electrostatic potentials and interaction energies ⬇️

artículo científico publicado el 7 de junio de 2012

A method for designing a novel class of gold-containing molecules

scientific article published on 14 April 2020

A numerical Hartree-Fock program for diatomic molecules

artículo científico publicado en 1996

A photoelectron spectroscopic and computational study of sodium auride clusters, NanAun- (n = 1-3)

scientific article published on 10 May 2007

Ab Initio, Density Functional Theory, and Semi-Empirical Calculations ⬇️

artículo científico publicado el 1 de enero de 2013

Absorption shifts of diastereotopically ligated chlorophyll dimers of photosystem I

artículo científico publicado en 2019

Addition and elimination reactions of H2 in ruthenaborane clusters: A computational study

article

Analysis of the magnetically induced current density of molecules consisting of annelated aromatic and antiaromatic hydrocarbon rings

scientific article published on 31 May 2016

Antiaromatic character of 16 π electron octaethylporphyrins: magnetically induced ring currents from DFT-GIMIC calculations.

artículo científico publicado en 2014

Aromatic Pathways in Carbathiaporphyrins

artículo científico publicado en 2015

Aromatic Pathways in Porphycene Derivatives Based on Current-Density Calculations

artículo científico publicado en 2018

Aromatic Pathways of Porphins, Chlorins, and Bacteriochlorins ⬇️

artículo científico publicado el 19 de marzo de 2012

Aromatic and Antiaromatic Pathways in Triphyrin(2.1.1) Annelated with Benzo[b]heterocycles

scientific article published on 04 November 2019

Aromatic pathways in mono- and bisphosphorous singly Möbius twisted [28] and [30]hexaphyrins

artículo científico publicado en 2011

Aromatic pathways in thieno-bridged porphyrins: understanding the influence of the direction of the thiophene ring on the aromatic character

Aromatic pathways in twisted hexaphyrins

artículo científico publicado en 2010

Aromaticity of Even-Number Cyclo[n]carbons (n = 6-100)

artículo científico publicado en 2020

Aromaticity of the doubly charged [8]circulenes

artículo científico publicado en 2016

Au32: A 24-Carat Golden Fullerene

artículo científico publicado en 2004

Benchmarking Magnetizabilities with Recent Density Functionals

artículo científico publicado en 2021

Benchmarking the Approximate Second-Order Coupled-Cluster Method on Biochromophores

artículo científico publicado en 2011

Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores

scientific article published on 26 December 2019

Beryllium atom reinvestigated: A comparison between theory and experiment

artículo científico publicado en 1991

Bicycloaromaticity and Baird-type bicycloaromaticity of dithienothiophene-bridged [34]octaphyrins

scientific article published on 01 July 2018

Bright luminescence from silane substituted and bridged silicon nanoclusters

artículo científico publicado en 2006

C72: gaudiene, a hollow and aromatic all-carbon molecule ⬇️

artículo científico publicado el 3 de mayo de 2013

Calculating rate constants for intersystem crossing and internal conversion in the Franck-Condon and Herzberg-Teller approximations

scientific article published on 01 August 2019

Calculation of absorption and emission spectra of [n]cycloparaphenylenes: the reason for the large Stokes shift.

artículo científico publicado en 2010

Calculation of current densities using gauge-including atomic orbitals.

artículo científico publicado en 2004

Calculation of magnetically induced currents in hydrocarbon nanorings.

artículo científico publicado en 2008

Calculation of spin-current densities using gauge-including atomic orbitals

artículo científico publicado en 2011

Calculation of vibrationally resolved absorption and fluorescence spectra of the rylenes

scientific article published on 14 January 2020

Calculation of vibrationally resolved absorption spectra of acenes and pyrene

artículo científico publicado en 2019

Calculations of current densities and aromatic pathways in cyclic porphyrin and isoporphyrin arrays

artículo científico publicado en 2017

Calculations of current densities for neutral and doubly charged persubstituted benzenes using effective core potentials

artículo científico publicado en 2017

Calculations of magnetically induced current densities: theory and applications

Calculations of the light absorption spectra of porphyrinoid chromophores for dye-sensitized solar cells.

artículo científico publicado en 2016

Capricious selectivity in electrophilic deuteration of methylenedioxy substituted aromatic compounds

artículo científico publicado en 2014

Change in electron and spin density upon electron transfer to haem

article by Mikael P Johansson et al published 15 February 2002 in Biochimica et Biophysica Acta

Change in electron and spin density upon electron transfer to haem

Closed-shell paramagnetic porphyrinoids

artículo científico publicado en 2017

Computational Studies of Aromatic and Photophysical Properties of Expanded Porphyrins

scientific article published on 09 May 2018

Computational and experimental studies of the electronic excitation spectra of EDTA and DTPA substituted tetraphenylporphyrins and their Lu complexes

artículo científico publicado en 2012

Computational studies of 13C NMR chemical shifts of saccharides

artículo científico publicado en 2005

Computational studies of a paramagnetic planar dibenzotetraaza[14]annulene Ni(II) complex.

artículo científico publicado en 2015

Computational studies of nonstoichiometric sodium auride clusters

artículo científico publicado en 2012

Computational studies of photophysical properties of porphin, tetraphenylporphyrin and tetrabenzoporphyrin

scientific article published on 17 July 2012

Computational studies of semiconductor quantum dots

artículo científico publicado en 2008

Computational studies of the electronic absorption spectrum of [(2,2';6',2″-terpyridine)-Pt(II)-OH] [7,7,8,8-tetracyanoquinodimethane] complex.

artículo científico publicado en 2013

Computational studies of the metal-binding site of the wild-type and the H46R mutant of the copper, zinc superoxide dismutase

artículo científico publicado en 2012

Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs

artículo científico publicado en 2015

Correction to “Benchmarking Magnetizabilities with Recent Density Functionals”

artículo científico publicado en 2021

Correction: Calculation of vibrationally resolved absorption and fluorescence spectra of the rylenes

artículo científico publicado en 2020

Coupled-cluster and density functional theory studies of the electronic 0-0 transitions of the DNA bases

artículo científico publicado en 2014

Coupled-cluster and density functional theory studies of the electronic excitation spectra of trans-1,3-butadiene and trans-2-propeniminium.

artículo científico publicado en 2009

Coupled-cluster calculations of the lowest 0–0 bands of the electronic excitation spectrum of naphthalene

artículo científico publicado en 2014

Coupled-cluster studies of extensive green fluorescent protein models using the reduced virtual space approach.

artículo científico publicado en 2015

Coupled-cluster studies of the electronic excitation spectra of silanes

artículo científico publicado en 2006

Coupled-cluster studies of the lowest excited states of the 11-cis-retinal chromophore

scientific article published on 03 April 2007

Cyclo[18]carbon: Insight into Electronic Structure, Aromaticity, and Surface Coupling

artículo científico publicado en 2019

Density Functional Theory under the Bubbles and Cube Numerical Framework

artículo científico publicado en 2018

Density-functional-theory studies of the infrared spectra of titanium carbide nanocrystals

artículo científico publicado en 2005

Double Jahn-Teller Distortion in AuGe Complexes Leading to a Dual Blue-Orange Emission

artículo científico publicado en 2015

Double Jahn-Teller Distortion in AuGe Complexes Leading to a Dual Blue-Orange Emission

artículo científico publicado en 2015

Double Photoinduced Jahn-Teller Distortion of Tetrahedral AuI SnII Complexes

artículo científico publicado en 2013

Dynamics and magnetic resonance properties of Sc3C2@C80 and its monoanion.

artículo científico publicado en 2008

Effect of Fluorine Substitution on the Aromaticity of Polycyclic Hydrocarbons

artículo científico publicado en 2012

Effect of including torsional parameters for histidine-metal interactions in classical force fields for metalloproteins

artículo científico publicado en 2014

Electrostatic spectral tuning mechanism of the green fluorescent protein

artículo científico publicado en 2013

Energetics and dynamics of a light-driven sodium-pumping rhodopsin

artículo científico publicado en 2017

Evaluating Shielding‐Based Ring‐Current Models by Using the Gauge‐Including Magnetically Induced Current Method

Excited State Potential Energy Surfaces of Polyenes and Protonated Schiff Bases

artículo científico publicado en 2009

Experimental and computational studies of alkali-metal coinage-metal clusters

scientific article published on 01 March 2006

Exploring the Light-Capturing Properties of Photosynthetic Chlorophyll Clusters Using Large-Scale Correlated Calculations.

artículo científico publicado en 2016

Exploring the Stability of Golden Fullerenes

First-principles calculations of anharmonic and deuteration effects on the photophysical properties of polyacenes and porphyrinoids

artículo científico publicado en 2020

First-principles method for calculating the rate constants of internal-conversion and intersystem-crossing transitions.

artículo científico publicado en 2018

Fully numerical electronic structure calculations on diatomic molecules in weak to strong magnetic fields

artículo científico publicado en 2019

Gauge-Origin Independent Calculations of the Anisotropy of the Magnetically Induced Current Densities

artículo científico publicado en 2016

Hydrogen-bond strengths by magnetically induced currents

artículo científico publicado en 2010

Importance of Vibronic Effects in the UV-Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion.

artículo científico publicado en 2016

Insights into Magnetically Induced Current Pathways and Optical Properties of Isophlorins

artículo científico publicado en 2013

Insights into Molecular Structures and Optical Properties of Stacked [Au3(RN═CR')3]n Complexes.

artículo científico publicado en 2017

Interheme electron tunneling in cytochrome c oxidase

artículo científico publicado en 2010

Interplay of Aromaticity and Antiaromaticity in N-Doped Nanographenes

scientific article published on 22 January 2020

Isomeric mono- and bis[(phosphane)gold(I)] thiocyanate complexes

artículo científico publicado en 2005

Magnetic response properties of gaudiene - a cavernous and aromatic carbocage

artículo científico publicado en 2016

Magnetically Induced Ring-Current Strengths in Möbius Twisted Annulenes

artículo científico publicado en 2018

Magnetically induced current densities in Al4 (2-) and Al4 (4-) species studied at the coupled-cluster level

artículo científico publicado en 2005

Magnetically induced current densities in aromatic, antiaromatic, homoaromatic, and nonaromatic hydrocarbons.

artículo científico publicado en 2009

Magnetically induced currents in [n]cycloparaphenylenes, n = 6-11.

artículo científico publicado en 2010

Magnetically induced currents in bianthraquinodimethane-stabilized Möbius and Hückel [16]annulenes.

artículo científico publicado en 2009

New insights into aromatic pathways of carbachlorins and carbaporphyrins based on calculations of magnetically induced current densities

artículo científico publicado en 2016

Novel hollow all-carbon structures

artículo científico publicado en 2015

Nuclear Magnetic Shieldings of Stacked Aromatic and Antiaromatic Molecules.

artículo científico publicado en 2017

Nuclear stopping power of antiprotons

artículo científico publicado en 2017

Odd-Number Cyclo[n]Carbons Sustaining Alternating Aromaticity

artículo científico publicado en 2022

On energetic prerequisites of attracting electrons

artículo científico publicado en 2014

On the Aromaticity of the Planar Hydrogen-Bonded (HF)3 Trimer

artículo científico publicado en 2006

On the Mechanism of the Reactivity of 1,3-Dialkylimidazolium Salts under Basic to Acidic Conditions: A Combined Kinetic and Computational Study

artículo científico publicado en 2018

Optical and magnetic properties of antiaromatic porphyrinoids.

artículo científico publicado en 2017

Optimization of numerical orbitals using the Helmholtz kernel.

artículo científico publicado en 2017

Parallel implementation of a direct method for calculating electrostatic potentials

artículo científico publicado en 2007

Perhalophenyl Three-Coordinate Gold(I) Complexes as TADF Emitters: A Photophysical Study from Experimental and Computational Viewpoints

scientific article published on 17 September 2020

Photophysical properties of the triangular [Au(HN[double bond, length as m-dash]COH)]3 complex and its dimer

scientific article published on 04 May 2020

Polycyclic antiaromatic hydrocarbons

artículo científico publicado en 2008

Predicting the degree of aromaticity of novel carbaporphyrinoids

artículo científico publicado en 2015

Properties of WAu12

article

Protein-Induced Color Shift of Carotenoids in β-Crustacyanin

artículo científico publicado en 2015

Real-space numerical grid methods in quantum chemistry

scientific article published on 03 November 2015

Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems

artículo científico publicado en 2011

Relation between molecular electronic structure and nuclear spin-induced circular dichroism

artículo científico publicado en 2017

Relations between the aromaticity and magnetic dipole transitions in the electronic spectra of hetero[8]circulenes

artículo científico publicado en 2018

Solvation chemical shifts of perylenic antenna molecules from molecular dynamics simulations

artículo científico publicado en 2014

Spatial Contributions to Nuclear Magnetic Shieldings

artículo científico publicado en 2021

Spectral tuning of rhodopsin and visual cone pigments.

artículo científico publicado en 2014

Sphere currents of Buckminsterfullerene

artículo científico publicado en 2005

Spin and charge distribution in iron porphyrin models: A coupled cluster and density-functional study

artículo científico publicado en 2004

Stairway to the conical intersection: a computational study of the retinal isomerization

artículo científico publicado en 2007

The Excitation Spectra of Naphthalene Dimers: Frenkel and Charge-transfer Excitons

artículo científico publicado en 2015

The Relation Between Ring Currents and Hydrogenation Enthalpies for Assessing the Degree of Aromaticity

artículo científico

The Spin Distribution in Low-Spin Iron Porphyrins

artículo científico publicado en 2002

The aromatic character of [10]annulenes and dicupra[10]annulenes from current density calculations.

artículo científico publicado en 2017

The aromatic character of magnesium porphyrins

artículo científico publicado en 2000

The aromatic character of thienopyrrole-modified 20π-electron porphyrinoids

artículo científico publicado en 2014

The aromatic pathways of porphins, chlorins and bacteriochlorins

The aromaticity and antiaromaticity of dehydroannulenes

article

The chemistry of the CuB site in cytochrome c oxidase and the importance of its unique His-Tyr bond.

artículo científico publicado en 2009

The effect of protein environment on photoexcitation properties of retinal

artículo científico publicado en 2012

The gauge including magnetically induced current method

artículo científico publicado en 2011

The grid-based fast multipole method--a massively parallel numerical scheme for calculating two-electron interaction energies.

artículo científico publicado en 2015

The influence of heteroatoms on the aromatic character and the current pathways of B2N2-dibenzo[a,e]pentalenes

artículo científico publicado en 2017

The molecular structure of a curl-shaped retinal isomer.

artículo científico publicado en 2008

The quest for beryllium peroxides.

artículo científico publicado en 2001

The role of solvent exclusion in the interaction between D124 and the metal site in SOD1: implications for ALS.

artículo científico publicado en 2013

The role of the beta-ionone ring in the photochemical reaction of rhodopsin.

artículo científico publicado en 2007

Theoretical investigation of photoelectron spectra and magnetically induced current densities in ring-shaped transition-metal oxides

Theoretical studies as a tool for understanding the aromatic character of porphyrinoid compounds

Tuning the Protein-Induced Absorption Shifts of Retinal in Engineered Rhodopsin Mimics.

artículo científico publicado en 2016

[Hg4 Te8 (Te2 )4 ]8− : A Heavy Metal Porphyrinoid Embedded in a Lamellar Structure

scientific article published on 06 June 2018

[Hg4 Te8 (Te2 )4 ]8− : ein Schwermetall-Porphyrinoid in einer lamellaren Struktur

article published in 2018

Lista de obras de

A Generalized Grid-Based Fast Multipole Method for Integrating Helmholtz Kernels.

A combined quantum chemical and crystallographic study on the oxidized binuclear center of cytochrome c oxidase

A divide and conquer real-space approach for all-electron molecular electrostatic potentials and interaction energies ⬇️

A method for designing a novel class of gold-containing molecules

A numerical Hartree-Fock program for diatomic molecules

A photoelectron spectroscopic and computational study of sodium auride clusters, NanAun- (n = 1-3)

Ab Initio, Density Functional Theory, and Semi-Empirical Calculations ⬇️

Absorption shifts of diastereotopically ligated chlorophyll dimers of photosystem I

Addition and elimination reactions of H2 in ruthenaborane clusters: A computational study

Analysis of the magnetically induced current density of molecules consisting of annelated aromatic and antiaromatic hydrocarbon rings

Antiaromatic character of 16 π electron octaethylporphyrins: magnetically induced ring currents from DFT-GIMIC calculations.

Aromatic Pathways in Carbathiaporphyrins

Aromatic Pathways in Porphycene Derivatives Based on Current-Density Calculations

Aromatic Pathways of Porphins, Chlorins, and Bacteriochlorins ⬇️

Aromatic and Antiaromatic Pathways in Triphyrin(2.1.1) Annelated with Benzo[b]heterocycles

Aromatic pathways in mono- and bisphosphorous singly Möbius twisted [28] and [30]hexaphyrins

Aromatic pathways in thieno-bridged porphyrins: understanding the influence of the direction of the thiophene ring on the aromatic character

Aromatic pathways in twisted hexaphyrins

Aromaticity of Even-Number Cyclo[<i>n</i>]carbons (<i>n</i> = 6-100)

Aromaticity of the doubly charged [8]circulenes

Au32: A 24-Carat Golden Fullerene

Benchmarking Magnetizabilities with Recent Density Functionals

Benchmarking the Approximate Second-Order Coupled-Cluster Method on Biochromophores

Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores

Beryllium atom reinvestigated: A comparison between theory and experiment

Bicycloaromaticity and Baird-type bicycloaromaticity of dithienothiophene-bridged [34]octaphyrins

Bright luminescence from silane substituted and bridged silicon nanoclusters

C72: gaudiene, a hollow and aromatic all-carbon molecule ⬇️

Calculating rate constants for intersystem crossing and internal conversion in the Franck-Condon and Herzberg-Teller approximations

Calculation of absorption and emission spectra of [n]cycloparaphenylenes: the reason for the large Stokes shift.

Calculation of current densities using gauge-including atomic orbitals.

Calculation of magnetically induced currents in hydrocarbon nanorings.

Calculation of spin-current densities using gauge-including atomic orbitals

Calculation of vibrationally resolved absorption and fluorescence spectra of the rylenes

Calculation of vibrationally resolved absorption spectra of acenes and pyrene

Calculations of current densities and aromatic pathways in cyclic porphyrin and isoporphyrin arrays

Calculations of current densities for neutral and doubly charged persubstituted benzenes using effective core potentials

Calculations of magnetically induced current densities: theory and applications

Calculations of the light absorption spectra of porphyrinoid chromophores for dye-sensitized solar cells.

Capricious selectivity in electrophilic deuteration of methylenedioxy substituted aromatic compounds

Change in electron and spin density upon electron transfer to haem

Change in electron and spin density upon electron transfer to haem

Closed-shell paramagnetic porphyrinoids

Computational Studies of Aromatic and Photophysical Properties of Expanded Porphyrins

Computational and experimental studies of the electronic excitation spectra of EDTA and DTPA substituted tetraphenylporphyrins and their Lu complexes

Computational studies of 13C NMR chemical shifts of saccharides

Computational studies of a paramagnetic planar dibenzotetraaza[14]annulene Ni(II) complex.

Computational studies of nonstoichiometric sodium auride clusters

Computational studies of photophysical properties of porphin, tetraphenylporphyrin and tetrabenzoporphyrin

Computational studies of semiconductor quantum dots

Computational studies of the electronic absorption spectrum of [(2,2';6',2″-terpyridine)-Pt(II)-OH] [7,7,8,8-tetracyanoquinodimethane] complex.

Computational studies of the metal-binding site of the wild-type and the H46R mutant of the copper, zinc superoxide dismutase

Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs

Correction to “Benchmarking Magnetizabilities with Recent Density Functionals”

Correction: Calculation of vibrationally resolved absorption and fluorescence spectra of the rylenes

Coupled-cluster and density functional theory studies of the electronic 0-0 transitions of the DNA bases

Coupled-cluster and density functional theory studies of the electronic excitation spectra of trans-1,3-butadiene and trans-2-propeniminium.

Coupled-cluster calculations of the lowest 0–0 bands of the electronic excitation spectrum of naphthalene

Coupled-cluster studies of extensive green fluorescent protein models using the reduced virtual space approach.

Coupled-cluster studies of the electronic excitation spectra of silanes

Coupled-cluster studies of the lowest excited states of the 11-cis-retinal chromophore

Cyclo[18]carbon: Insight into Electronic Structure, Aromaticity, and Surface Coupling

Density Functional Theory under the Bubbles and Cube Numerical Framework

Density-functional-theory studies of the infrared spectra of titanium carbide nanocrystals

Double Jahn-Teller Distortion in AuGe Complexes Leading to a Dual Blue-Orange Emission

Double Jahn-Teller Distortion in AuGe Complexes Leading to a Dual Blue-Orange Emission

Double Photoinduced Jahn-Teller Distortion of Tetrahedral AuI SnII Complexes

Dynamics and magnetic resonance properties of Sc3C2@C80 and its monoanion.

Effect of Fluorine Substitution on the Aromaticity of Polycyclic Hydrocarbons

Effect of including torsional parameters for histidine-metal interactions in classical force fields for metalloproteins

Electrostatic spectral tuning mechanism of the green fluorescent protein

Energetics and dynamics of a light-driven sodium-pumping rhodopsin

Evaluating Shielding‐Based Ring‐Current Models by Using the Gauge‐Including Magnetically Induced Current Method

Excited State Potential Energy Surfaces of Polyenes and Protonated Schiff Bases

Experimental and computational studies of alkali-metal coinage-metal clusters

Exploring the Light-Capturing Properties of Photosynthetic Chlorophyll Clusters Using Large-Scale Correlated Calculations.

Exploring the Stability of Golden Fullerenes

First-principles calculations of anharmonic and deuteration effects on the photophysical properties of polyacenes and porphyrinoids

First-principles method for calculating the rate constants of internal-conversion and intersystem-crossing transitions.