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Hans
Hans Ågren
Professor

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Publications

YearTitle
2014 2-Diphenylaminothiophene as the donor of porphyrin sensitizers for dye-sensitized solar cells
2014 Acid/Base Switching of the Tautomerism and Conformation of a Dioxoporphyrin for Integrated Binary Subtraction
2014 Acylation of dipyrromethanes at the  and  positions and further development of fluorescent Zn2+ probes
2014 Aggregation-induced chiral symmetry breaking of a naphthalimide-cyanostilbene dyad
2014 AgTFSI as p-Type Dopant for Efficient and Stable Solid-State Dye-Sensitized and Perovskite Solar Cells
2014 Chelation-Induced Quenching of Two-Photon Absorption of Azacrown Ether Substituted Distyryl Benzene for Metal Ion Sensing
2014 A Computational Study of the Adsorption and Reactive Dynamics of Diglycine on Cu(110)
2014 Configurable photochromism of an unsymmetrical dithienylethene derivative by Cu2+ ions or water
2014 Cosensitizers for simultaneous filling up of both absorption valleys of porphyrins : a novel approach for developing efficient panchromatic dye-sensitized solar cells
2014 Cysteine on TiO2(110) : A Theoretical Study by Reactive Dynamics and Photoemission Spectra Simulation
2014 The Dalton quantum chemistry program system
2014 Dimerization of a flocculent protein from Moringa oleifera : experimental evidence and in silico interpretation
2014 Effect of thiophene in bithiazole-bridged sensitizers on the performance of dye-sensitized solar cells
2014 Effects of Graphene Nanopore Geometry on DNA Sequencing
2014 Electronic Circular Dichroism of Surface-Adsorbed Molecules by Means of Quantum Mechanics Capacitance Molecular Mechanics
2014 Engineering Topochemical Polymerizations Using Block Copolymer Templates
2014 Enhanced upconversion emission in colloidal (NaYF4:Er3+)/NaYF4 core/shell nanoparticles excited at 1523 nm
2014 Enhanced Upconversion Luminescence in Yb3+/Tm3+-Codoped Fluoride Active Core/Active Shell/Inert Shell Nanoparticles through Directed Energy Migration
2014 Functional Water Molecules in Rhodopsin Activation
2014 A Hybrid Density Functional Theory/Molecular Mechanics Approach for Linear Response Properties in Heterogeneous Environments
2014 Improved Performance of Colloidal CdSe Quantum Dot-Sensitized Solar Cells by Hybrid Passivation
2014 Influence of the Auxiliary Acceptor on the Absorption Response and Photovoltaic Performance of Dye-Sensitized Solar Cells
2014 Insight into Benzothiadiazole Acceptor in D-A-pi-A Configuration on Photovoltaic Performances of Dye-Sensitized Solar Cells
2014 Intense ultraviolet upconversion emission from water-dispersed colloidal YF3:Yb3+/Tm3+ rhombic nanodisks
2014 Iron( III)-Quantity-Dependent Aggregation-Dispersion Conversion of Functionalized Gold Nanoparticles
2014 Microsecond Molecular Dynamics Simulations Provide Insight into the Allosteric Mechanism of the Gs Protein Uncoupling from the beta(2) Adrenergic Receptor
2014 Molecular dynamics simulation of strong interaction mechanisms at wet interfaces in clay-polysaccharide nanocomposites
2014 Molecular Dynamics Simulations Reveal the Assembly Mechanism of Polysaccharides in Marine Aerosols
2014 Molecular Structure - Optical Property Relationships for a Series of Non-Centrosymmetric Two-photon Absorbing Push-Pull Triarylamine Molecules
2014 A Musclelike [2](2)Rotaxane : Synthesis, Performance, and Molecular Dynamics Simulations
2014 Na+ and K+ ion selectivity by size-controlled biomimetic graphene nanopores
2014 A near-infrared "on-off" fluorescent and colourimetric cyanide chemodosimeter based on phenothiazine with applications in living cell imaging
2014 Neo-Fused Hexaphyrin : A Molecular Puzzle Containing an N-Linked Pentaphyrin
2014 Non-linear optical properties of molecules in heterogeneous environments : a quadratic density functional/molecular mechanics response theory
2014 Oxidative Ring Closure and Metal Triggered Ring Opening : Syntheses of Macrocyclic and Linear Hexapyrroles
2014 Perylene-Derived Single-Component Organic Nanoparticles with Tunable Emission : Efficient Anticancer Drug Carriers with Real-Time Monitoring of Drug Release
2014 Photovoltaic properties of bis(octyloxy)benzo-[c][1,2,5]thiadiazole sensitizers based on an N,N-diphenylthiophen-2-amine donor
2014 Principles of phosphorescent organic light emitting devices
2014 Promising two-photon probes for in vivo detection of beta amyloid deposits
2014 Quantum Mechanics/Molecular Mechanics Modeling of Photoelectron Spectra : The Carbon 1s Core-Electron Binding Energies of Ethanol-Water Solutions
2014 Red turn-on fluorescent phenazine-cyanine chemodosimeters for cyanide anion in aqueous solution and its application for cell imaging
2014 Role of Protonation State and Solvation on the pH Dependent Optical Properties of Bromocresol Green
2014 Self-Aggregation and Optical Absorption of Stilbazolium Merocyanine in Chloroform
2014 Simulations of Light Absorption of Carbon Particles in Nanoaerosol Clusters
2014 Simultaneous Multiple Wavelength Upconversion in a Core-Shell Nanoparticle for Enhanced Near Infrared Light Harvesting in a Dye-Sensitized Solar Cell
2014 Site-selective photoemission from delocalized valence shells induced by molecular rotation
2014 Size-Tunable and Monodisperse Tm3+/Gd3+-Doped Hexagonal NaYbF4 Nanoparticles with Engineered Efficient Near Infrared-to-Near Infrared Upconversion for In Vivo Imaging
2014 Spin-orbit coupling effects in chemiluminescence
2014 Studies of pH-Sensitive Optical Properties of the deGFP1 Green Fluorescent Protein Using a Unique Polarizable Force Field
2014 A Switchable bis-Branched [1]Rotaxane featuring Dual-Mode Molecular Motions and Tunable Molecular Aggregation
2014 Synthesis and photochromism of a spirooxazine derivative featuring a carbazole moiety : Fast thermal bleaching and excellent fatigue resistance
2014 Synthesis and photovoltaic properties of new [1,2,5]thiadiazolo[3,4-c]pyridine-based organic Broadly absorbing sensitizers for dye-sensitized solar cells
2014 Theoretical studies on the dynamics of DNA fragment translocation through multilayer graphene nanopores
2014 Theoretical study on passivation of small CdS clusters
2014 TICT based fluorescence "turn-on" hydrazine probes
2014 Two-Photon Absorption of Metal-Assisted Chromophores
2014 Two Switchable Star-Shaped [1](n)Rotaxanes with Different Multibranched Cores
2013  –stacking effects on the EPR parameters of a prototypical DNA spin label
2013 Ab initio study of the circular intensity difference in electric-field-induced second harmonic generation of chiral natural amino acids
2013 Amyloid Fibril-Induced Structural and Spectral Modifications in the Thioflavin-T Optical Probe
2013 Association dynamics and linear and nonlinear optical properties of an N-acetylaladanamide probe in a POPC membrane
2013 Chirality Control for in Situ Preparation of Gold Nanoparticle Superstructures Directed by a Coordinatable Organogelator
2013 Cloud droplet activation mechanisms of amino acid aerosol particles : insight from molecular dynamics simulations
2013 Cluster approximations of chemically enhanced molecule-surface Raman spectra : The case of trans-1,2-bis (4-pyridyl) ethylene (BPE) on gold
2013 Combined Effect of Glycine and Sea Salt on Aerosol Cloud Droplet Activation Predicted by Molecular Dynamics Simulations
2013 Comparative computational IR, Raman and phosphorescence study of Ru- and Rh-based complexes
2013 Cross-Linked Polysaccharide Assemblies in Marine Gels : An Atomistic Simulation
2013 Different structures give similar vibrational spectra : The case of OH- in aqueous solution
2013 Dioxygen spectra and bioactivation
2013 EPR spin Hamiltonian parameters of encapsulated spin-labels : impact of the hydrogen bonding topology
2013 Hybrid density functional-molecular mechanics calculations for core-electron binding energies of glycine in water solution
2013 Modification of the anticancer drug tamoxifen to avoid CYP2D6 polymorphism
2013 pH-Induced Modulation of One- and Two-Photon Absorption Properties in a Naphthalene-Based Molecular Probe
2013 Photoabsorption of Acridine Yellow and Proflavin Bound to Human Serum Albumin Studied by Means of Quantum Mechanics/Molecular Dynamics
2013 Photothermal-responsive [2]rotaxanes
2013 A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution
2013 Resonant and Nonresonant Hyperpolarizabilities of Spatially Confined Molecules : A Case Study of Cyanoacetylene
2013 Revealing Spectral Features in Two-Photon Absorption Spectrum of Hoechst 33342 : A Combined Experimental and Quantum-Chemical Study
2013 Role of zero-point vibrational corrections to carbon hyperfine coupling constants in organic pi radicals
2013 In silico modeling and experimental evidence of coagulant protein interaction with precursors for nanoparticle functionalization
2013 Structural and electronic properties of poly(9,9-dialkylfluorene)-based alternating copolymers in solution : An NMR spectroscopy and density functional theory study
2013 Substituent effects on the photophysical properties of fluorescent 2-benzoylmethylenequinoline difluoroboranes : A combined experimental and quantum chemical study Dedication: This publication is dedicated to the memory of Prof. Jerzy Paczkowski.
2013 Symmetry Breaking and Hole Localization in Multiple Core Electron Ionization
2013 Theoretical Simulations of Structure and X-ray Photoelectron Spectra of Glycine and Diglycine Adsorbed on Cu(110)
2013 Theoretical study on key factors in DNA sequencing with graphene nanopores
2013 A theoretical study revealing the promotion of light-absorbing carbon particles solubilization by natural surfactants in nanosized water droplets
2013 Triplet State Phosphorescence in Tris(8-hydroxyquinoline) Aluminum Light Emitting Diode Materials
2013 Two-Photon Solvatochromism II : Experimental and Theoretical Study of Solvent Effects on the Two-Photon Absorption Spectrum of Reichardt's Dye
2013 Unimolecular Photoconversion of Multicolor Luminescence on Hierarchical Self-Assemblies
2012 The adsorption of xyloglucan on cellulose: effects of explicit water and side chain variation
2012 Al3+ induced planarization, conformational arrest and metallochromic shift in a pyrimidine dione dye : insight from integrated hybrid quantum-classical calculations
2012 (alpha-NaYbF4:Tm3+)/CaF2 Core/Shell Nanoparticles with Efficient Near-Infrared to Near-Infrared Upconversion for High-Contrast Deep Tissue Bioimaging
2012 Application of Bader's atoms in molecules theory to the description of coordination bonds in the complex compounds of Ca2+ and Mg2+ with methylidene rhodanine and its anion
2012 Binding Mechanism and Magnetic Properties of a Multifunctional Spin Label for Targeted EPR Imaging of Amyloid Proteins : Insight from Atomistic Simulations and First-Principles Calculations
2012 Characterization of Agonist Binding to His524 in the Estrogen Receptor alpha Ligand Binding Domain
2012 Color modeling of protein optical probes
2012 Core/shell NaGdF 4:Nd 3+/NaGdF 4 nanocrystals with efficient near-infrared to near-infrared downconversion photoluminescence for bioimaging applications
2012 Dissociative X-ray Lasing
2012 Encapsulation Influence on EPR Parameters of Spin-Labels : 2,2,6,6-Tetramethyl-4-methoxypiperidine-1-oxyl in Cucurbit[8]uril
2012 Experimental and theoretical study of IR and Raman spectra of tetraoxa[8]circulenes
2012 How crucial are finite temperature and solvent effects on structure and absorption spectra of Si10?
2012 Hyper Raman spectra calculated in a time-dependent Hartree-Fock method
2012 Luminescent color conversion on cyanostilbene-functionalized quantum dots via in-situ photo-tuning
2012 Modeling Near-Edge Fine Structure X-ray Spectra of the Manganese Catalytic Site for Water Oxidation in Photosystem II
2012 Molecular Dynamics Simulations of the Surface Tension and Structure of Salt Solutions and Clusters
2012 A molecular dynamics study of the thermal response of crystalline cellulose I beta
2012 NMR Spin-Spin Coupling Constants in Polymethine Dyes as Polarity Indicators
2012 Observation of Bunched Blinking from Individual CdSe/CdS and CdSe/ZnS Colloidal Quantum Dots
2012 Raman Scattering at Resonant or Near-Resonant Conditions : A Generalized Short-Time Approximation
2012 The Role of Molecular Conformation and Polarizable Embedding for One- and Two-Photon Absorption of Disperse Orange 3 in Solution
2012 Solvent Polarity-Induced Conformational Unlocking of Asparagine
2012 Spectral character of intermediate state in solid-state photoarrangement of alpha-santonin
2012 Spin-spin and spin-orbit interactions in nanographene fragments : A quantum chemistry approach
2012 Theoretical studies on the mechanism of -santonin photo-induced rearrangement
2012 Thermoelectric Properties of Hybrid Organic-Inorganic Superlattices
2012 Type-II colloidal quantum dot sensitized solar cells with a thiourea based organic redox couple
2012 Use of colloidal upconversion nanocrystals for energy relay solar cell light harvesting in the near-infrared region
2012 Working Mechanism for a Redox Switchable Molecular Machine Based on Cyclodextrin: A Free Energy Profile Approach
2012 X-ray spectroscopy of blocked alanine in water solution from supermolecular and supermolecular-continuum solvation models : a first-principles study
2011 Complex Polarization Propagator Approach in the Restricted Open-Shell, Self-Consistent Field Approximation: The Near K-Edge X-ray Absorption Fine Structure Spectra of Allyl and Copper Phthalocyanine
2011 Computational Protocols for Prediction of Solute NMR Relative Chemical Shifts. A Case Study of L-Tryptophan in Aqueous Solution
2011 Conformational Effects Induced by Guest Encapsulation in an Enantiopure Water-Soluble Cryptophane
2011 Demystifying the solvatochromic reversal in Brooker's merocyanine dye
2011 Density Functional Restricted-Unrestricted/Molecular Mechanics Theory for Hyperfine Coupling Constants of Molecules in Solution
2011 Density Functional Theory Study of Photophysical Properties of Iridium(III) Complexes with Phenylisoquinoline and Phenylpyridine Ligands
2011 Density Functional Theory/Molecular Mechanics Approach for Electronic g-Tensors of Solvated Molecules
2011 Enantioselective Complexation of Chiral Propylene Oxide by an Enantiopure Water-Soluble Cryptophane
2011 Glycine in aerosol water droplets: a critical assessment of Kohler theory by predicting surface tension from molecular dynamics simulations
2011 Hierarchical Chiral Expression from the Nano- to Mesoscale in Synthetic Supramolecular Helical Fibers of a Nonamphiphilic C(3)-Symmetrical pi-Functional Molecule
2011 Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution
2011 Intense Visible and Near-Infrared Upconversion Photoluminescence in Colloidal LiYF(4):Er(3+) Nanocrystals under Excitation at 1490 nm
2011 IR, Raman and UV-vis spectra of the Ru(II) cyano complexes studied by DFT
2011 Model HULIS compounds in nanoaerosol clusters - investigations of surface tension and aggregate formation using molecular dynamics simulations
2011 Modeling Solvatochromism of Nile Red in Water
2011 Molecular dynamics simulations of a branched tetradecasaccharide substrate in the active site of a xyloglucan endo-transglycosylase
2011 Monodisperse NaYbF(4): Tm(3+)/NaGdF(4) core/shell nanocrystals with near-infrared to near-infrared upconversion photoluminescence and magnetic resonance properties
2011 Pure Organic Redox Couple for Quantum-Dot-Sensitized Solar Cells
2011 Quantum rod-sensitized solar cells
2011 Relativistic contributions to single and double core electron ionization energies of noble gases
2011 Role of the (3)(pi pi*) State in Photolysis of Lumisantonin: Insight from ab Initio Studies
2011 Role of surface ligands in optical properties of colloidal CdSe/CdS quantum dots
2011 Shortening scattering duration by detuning purifies Raman spectra of complex systems
2011 Solar cells sensitized with type-II ZnSe-CdS core/shell colloidal quantum dots
2011 Solvent Dependence of Structure, Charge Distribution, and Absorption Spectrum in the Photochromic Merocyanine-Spiropyran Pair
2011 Spin-spin coupling in (3)b(2) state of oxyallyl - A comparative study with trimethylenemethane
2011 Theoretical Study of Phosphorescence of Iridium Complexes with Fluorine-Substituted Phenylpyridine Ligands
2011 Theoretical Study of Specific Solvent Effects on the Optical and Magnetic Properties of Copper(II) Acetylacetonate
2011 Twisted pi-System Chromophores for All-Optical Switching
2011 Two-Photon Absorption Properties of Two-Dimensional pi-Conjugated Chromophores: Combined Experimental and Theoretical Study
2011 Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules
2010 Ab initio study of coherent anti-Stokes Raman scattering (CARS) of the 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) explosive
2010 Auger effect in the presence of strong x-ray pulses
2010 Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship
2010 Computer simulations of aqua metal ions for accurate reproduction of hydration free energies and structures
2010 Controlling Yield and Morphology for GoldNanorods in a Seed-Mediated Synthesis Method forCell Imaging
2010 Core-valence double photoionization of the CS2 molecule
2010 Experimental and theoretical study of core-valence double photoionization of OCS
2010 Fluorescence and FTIR Spectra Analysis of Trans-A(2)B(2)-Substituted Di- and Tetra-Phenyl Porphyrins
2010 Impact Ionization and Auger Recombination Rates in Semiconductor Quantum Dots
2010 On the Mechanism of Protein Adsorption onto Hydroxylated and Nonhydroxylated TiO(2) Surfaces
2010 Modeling the Structure and Absorption Spectra of Stilbazolium Merocyanine in Polar and Nonpolar Solvents Using Hybrid QM/MM Techniques
2010 Modelling the visible absorption spectra of copper(II) acetylacetonate by Density Functional Theory
2010 Modulation of iridium(III) phosphorescence via photochromic ligands: a density functional theory study
2010 Novel Pathways for Enhancing Nonlinearity of Organics Utilizing Metal Clusters
2010 Recoil splitting of x-ray-induced optical fluorescence
2010 Refinement of DNA Structures through Near-Edge X-ray Absorption Fine Structure Analysis: Applications on Guanine and Cytosine Nucleobases, Nucleosides, and Nucleotides
2010 Reply to "Comment on 'Impact Ionization and Auger Recombination Rates in Semiconductor Quantum Dots"
2010 Solvatochromic shift of phenol blue in water from a combined Car-Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach
2010 Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character
2010 Spin-flip time dependent density functional theory for singlet-triplet splittings in sigma,sigma-biradicals
2010 Surface-Active cis-Pinonic Acid in Atmospheric Droplets: A Molecular Dynamics Study
2010 Systematic Study of Soft X-ray Spectra of Poly(Dg)center dot Poly(Dc) and Poly(Da)center dot Poly(Dt) DNA Duplexes
2010 Theoretical study of the conformational structure and thermodynamic properties of 5-(4-oxo-1,3-thiazolidine-2-ylidene)-rhodanine and ethyl-5-(4-oxo-1,3-thiazolidine-2-ylidene)-rhodanine-3-acetic acid as acceptor groups of indoline dyes
2010 Ultrasmall Monodisperse NaYF(4):Yb(3+)/Tm(3+) Nanocrystals with Enhanced Near-Infrared to Near-Infrared Upconversion Photoluminescence
2010 Valence photoionization of the LiCl monomer and dimer
2010 Wave-Function Engineering of CdSe/CdS Core/Shell Quantum Dots for Enhanced Electron Transfer to a TiO(2) Substrate
2010 X-ray absorption spectra of graphene from first-principles simulations

Projects

Year Title
  Nucleation, stability and light-absorption of pollutant particles in the atmosphere and its climate implications