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- 2024
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Mark
Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions
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- Contribution to journal › Article
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Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
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- Contribution to journal › Article
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Wave packet dynamics and control in excited states of molecular nitrogen
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- Contribution to journal › Article
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Fisher information for smart sampling in time-domain spectroscopy
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- Contribution to journal › Article
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Charge photogeneration dynamics in non-fullerene polymer solar cells with fluorinated and non-fluorinated acceptors
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- Contribution to journal › Article
- 2023
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Non-Hermitian Hamiltonians for linear and nonlinear optical response : A model for plexcitons
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- Contribution to journal › Article
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Surfactant induced gelation of TEMPO-oxidized cellulose nanofibril dispersions probed using small angle neutron scattering
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- Contribution to journal › Article
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Pulse overlap artifacts and double quantum coherence spectroscopy
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- Contribution to journal › Article
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Ground-state heterogeneity and vibrational energy redistribution in bacterial phytochrome observed with femtosecond 2D IR spectroscopy
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- Contribution to journal › Article
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Effects of flexibility in coarse-grained models for bovine serum albumin and immunoglobulin G
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- Contribution to journal › Article
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First-principles study of luminescence and electronic properties of Ce-doped Y2SiO5
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- Contribution to journal › Article
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An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
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- Contribution to journal › Article
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Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
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- Contribution to journal › Article
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Tuning perovskite nanocrystal superlattices for superradiance in the presence of disorder
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- Contribution to journal › Article
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Development of an analytical exponential-6 equation of state through Monte Carlo simulations
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- Contribution to journal › Article
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Equilibrium melting probabilities of a DNA molecule with a defect : An exact solution of the Poland-Scheraga model
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- Contribution to journal › Article
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Characterizing the multi-dimensional reaction dynamics of dihalomethanes using XUV-induced Coulomb explosion imaging
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- Contribution to journal › Article
- 2022
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Limitations of field-theory simulation for exploring phase separation: The role of repulsion in a lattice protein model
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- Contribution to journal › Article
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Beating signals in CdSe quantum dots measured by low-temperature 2D spectroscopy
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- Contribution to journal › Article
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Energy transfer in multi-funnel systems quantitatively assessed by two-dimensional polarization imaging and single funnel approximation : From single molecules to ensembles
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- Contribution to journal › Article
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Beyond simple self-healing : How anisotropic nanogels adapt their shape to their environment
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- Contribution to journal › Article
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Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states : Example of the lithium atom
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- Contribution to journal › Article
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Dip-and-pull ambient pressure photoelectron spectroscopy as a spectroelectrochemistry tool for probing molecular redox processes
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- Contribution to journal › Article
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Tracking structural solvent reorganization and recombination dynamics following e-photoabstraction from aqueous I-with femtosecond x-ray spectroscopy and scattering
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- Contribution to journal › Article
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Guiding the self-assembly of colloidal diamond
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- Contribution to journal › Article
- 2021
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Intraband dynamics and exciton trapping in the LH2 complex of Rhodopseudomonas acidophila
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- Contribution to journal › Article
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Dynamic band-shift signal in two-dimensional electronic spectroscopy : A case of bacterial reaction center
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- Contribution to journal › Article
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Time-resolved photoelectron imaging of complex resonances in molecular nitrogen
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- Contribution to journal › Article
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Valence shell photoelectron angular distributions and vibrationally resolved spectra of imidazole : A combined experimental-theoretical study
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- Contribution to journal › Article
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Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering
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- Contribution to journal › Article
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Free silver nanoparticles doped by potassium : Work-function change in experiment and theory
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- Contribution to journal › Article
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A soft x-ray probe of a titania photoelectrode sensitized with a triphenylamine dye
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- Contribution to journal › Article
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Finite-size shifts in simulated protein droplet phase diagrams
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- Contribution to journal › Article
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Deep eutectic solvents—The vital link between ionic liquids and ionic solutions
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- Contribution to journal › Debate/Note/Editorial
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Self-assembly of ionic and non-ionic surfactants in type IV cerium nitrate and urea based deep eutectic solvent
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- Contribution to journal › Article
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Virtual cell model for osmotic pressure calculation of charged biomolecules
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- Contribution to journal › Article
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Dynamical properties of different models of elastic polymer rings : Confirming the link between deformation and fragility
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- Contribution to journal › Article
- 2020
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Filter function of graphene oxide : Trapping perfluorinated molecules
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- Contribution to journal › Article
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The catalytic nature of protein aggregation
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- Contribution to journal › Article
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Structure of two-dimensional Fe3O4
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- Contribution to journal › Article
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Non-radiative decay and fragmentation in water molecules after 1a1-14a1 excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy
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- Contribution to journal › Article
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Mark
Exploring the light-induced dynamics in solvated metallogrid complexes with femtosecond pulses across the electromagnetic spectrum
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- Contribution to journal › Article
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Dalton Project : A Python platform for molecular- and electronic-structure simulations of complex systems
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- Contribution to journal › Article
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Modern quantum chemistry with [Open]Molcas
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- Contribution to journal › Article
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Derivation of the Derjaguin approximation for the case of inhomogeneous solvents
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- Contribution to journal › Article
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A semi-GCMC simulation study of electrolytic capacitors with adsorbed titrating peptides
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- Contribution to journal › Article
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Interdependence of photon upconversion performance and antisolvent processing in thin-film halide perovskite-sensitized triplet-triplet annihilators
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- Contribution to journal › Article
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Water adsorption on vanadium oxide thin films in ambient relative humidity
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- Contribution to journal › Article
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Pair-distribution function of active Brownian spheres in two spatial dimensions : Simulation results and analytic representation
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- Contribution to journal › Article
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The DIRAC code for relativistic molecular calculations
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- Contribution to journal › Article