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- 2024
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Mark
Charge photogeneration dynamics in non-fullerene polymer solar cells with fluorinated and non-fluorinated acceptors
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- Contribution to journal › Article
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Mark
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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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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Fisher information for smart sampling in time-domain spectroscopy
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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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Characterizing the multi-dimensional reaction dynamics of dihalomethanes using XUV-induced Coulomb explosion imaging
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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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Tuning perovskite nanocrystal superlattices for superradiance in the presence of disorder
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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
- 2022
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Mark
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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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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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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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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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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Mark
Tracking structural solvent reorganization and recombination dynamics following e-photoabstraction from aqueous I-with femtosecond x-ray spectroscopy and scattering
(
- Contribution to journal › Article
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Mark
Beating signals in CdSe quantum dots measured by low-temperature 2D spectroscopy
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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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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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Intraband dynamics and exciton trapping in the LH2 complex of Rhodopseudomonas acidophila
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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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Valence shell photoelectron angular distributions and vibrationally resolved spectra of imidazole : A combined experimental-theoretical study
(
- 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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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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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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Mark
The catalytic nature of protein aggregation
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- Contribution to journal › Article
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Mark
Non-radiative decay and fragmentation in water molecules after 1a1-14a1 excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy
(
- 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
(
- Contribution to journal › Article
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Mark
Dalton Project : A Python platform for molecular- and electronic-structure simulations of complex systems
(
- Contribution to journal › Article
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Mark
Modern quantum chemistry with [Open]Molcas
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- Contribution to journal › Article
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Mark
Derivation of the Derjaguin approximation for the case of inhomogeneous solvents
(
- Contribution to journal › Article
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Mark
Filter function of graphene oxide : Trapping perfluorinated molecules
(
- Contribution to journal › Article
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Mark
Structure of two-dimensional Fe3O4
(
- Contribution to journal › Article
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A semi-GCMC simulation study of electrolytic capacitors with adsorbed titrating peptides
(
- Contribution to journal › Article
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Mark
Pair-distribution function of active Brownian spheres in two spatial dimensions : Simulation results and analytic representation
(
- Contribution to journal › Article
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Mark
The DIRAC code for relativistic molecular calculations
(
- Contribution to journal › Article
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Mark
Self-assembly and entropic effects in pear-shaped colloid systems. II. Depletion attraction of pear-shaped particles in a hard-sphere solvent
(
- Contribution to journal › Article
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Mark
Low-temperature statistical mechanics of the Quantizer problem : Fast quenching and equilibrium cooling of the three-dimensional Voronoi liquid
(
- Contribution to journal › Article
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Mark
Interdependence of photon upconversion performance and antisolvent processing in thin-film halide perovskite-sensitized triplet-triplet annihilators
(
- Contribution to journal › Article
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Mark
Water adsorption on vanadium oxide thin films in ambient relative humidity
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- Contribution to journal › Article
- 2019
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Mark
Many-body effects in a binary nano-particle mixture dispersed in ideal polymer solutions
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- Contribution to journal › Article
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Mark
Potential pitfalls of the early-time dynamics in two-dimensional electronic spectroscopy
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- Contribution to journal › Article
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Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity
(
- Contribution to journal › Article
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Tracing charge transfer in argon dimers by XUV-pump IR-probe experiments at FLASH
(
- Contribution to journal › Article
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Resonant inelastic X-ray scattering of a Ru photosensitizer : Insights from individual ligands to the electronic structure of the complete molecule
(
- Contribution to journal › Article
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Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations
(
- Contribution to journal › Article
- 2018
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Mark
Cumulant expansions for measuring water exchange using diffusion MRI
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- Contribution to journal › Article
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A theoretical and experimental benchmark study of core-excited states in nitrogen
(
- Contribution to journal › Article
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Markov modeling of peptide folding in the presence of protein crowders
(
- Contribution to journal › Article
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A classical density functional theory for the asymmetric restricted primitive model of ionic liquids
(
- Contribution to journal › Article
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Short- and long-time diffusion and dynamic scaling in suspensions of charged colloidal particles
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- Contribution to journal › Article
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Coarse-grained model of titrating peptides interacting with lipid bilayers
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- Contribution to journal › Article
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Using fluorescence detected two-dimensional spectroscopy to investigate initial exciton delocalization between coupled chromophores
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- Contribution to journal › Article
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Normal and resonant Auger spectroscopy of isocyanic acid, HNCO
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- Contribution to journal › Article
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Efficient configurational-bias Monte-Carlo simulations of chain molecules with “swarms” of trial configurations
(
- Contribution to journal › Article
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Coulomb explosion imaging of CH3I and CH2ClI photodissociation dynamics
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- Contribution to journal › Article
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New compact density matrix averaged ANO basis sets for relativistic calculations
(
- Contribution to journal › Article
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Stochastic unfolding of nanoconfined DNA : Experiments, model and Bayesian analysis
(
- Contribution to journal › Article
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Mark
Compressibility of the protein-water interface
(
- Contribution to journal › Article
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How proteins modify water dynamics
(
- Contribution to journal › Article
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The geometry of protein hydration
(
- Contribution to journal › Article
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The spatial range of protein hydration
(
- Contribution to journal › Article
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Mark
Multiconfigurational short-range density-functional theory for open-shell systems
(
- Contribution to journal › Article
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Mark
Ultra-fast intramolecular vibronic coupling revealed by RIXS and RPES maps of an aromatic adsorbate on TiO2(110)
(
- Contribution to journal › Article
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Two-dimensional Fano lineshapes : Excited-state absorption contributions
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- Contribution to journal › Article
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Anomalous surface behavior of hydrated guanidinium ions due to ion pairing
(
- Contribution to journal › Article
- 2017
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Mark
Exploring ultra-fast charge transfer and vibronic coupling with N 1s RIXS maps of an aromatic molecule coupled to a semiconductor
(
- Contribution to journal › Article
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Mark
Nuclear magnetic relaxation by the dipolar EMOR mechanism : Multi-spin systems
(
- Contribution to journal › Article
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Photofragmentation of gas-phase acetic acid and acetamide clusters in the vacuum ultraviolet region
(
- Contribution to journal › Article
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Mark
Alignment, orientation, and Coulomb explosion of difluoroiodobenzene studied with the pixel imaging mass spectrometry (PImMS) camera
(
- Contribution to journal › Article
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Competition between weak OH·π and CH·O hydrogen bonds : THz spectroscopy of the C2H2 - H2O and C2H4 - H2O complexes
(
- Contribution to journal › Article
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Mark
Adsorption and charge transfer interactions of bi-isonicotinic acid on Ag(111)
(
- Contribution to journal › Article
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Mark
Resonant inelastic x-ray scattering and photoemission measurement of O2 : Direct evidence for dependence of Rydberg-valence mixing on vibrational states in O 1 s → Rydberg states
(
- Contribution to journal › Article
- 2016
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Mark
Nuclear magnetic relaxation by the dipolar EMOR mechanism: General theory with applications to two-spin systems.
(
- Contribution to journal › Article
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Mark
Iron phthalocyanine on Cu(111): Coverage-dependent assembly and symmetry breaking, temperature-induced homocoupling, and modification of the adsorbate-surface interaction by annealing.
(
- Contribution to journal › Article
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Mark
Computational characterization of competing energy and electron transfer states in bimetallic donor-acceptor systems for photocatalytic conversion
(
- Contribution to journal › Article
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Mark
Electronic ground state of Ni 2 +
(
- Contribution to journal › Article
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Mark
Nuclear magnetic relaxation by the dipolar EMOR mechanism : Three-spin systems
(
- Contribution to journal › Article
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Mark
Microscopic origin of the charge transfer in single crystals based on thiophene derivatives : A combined NEXAFS and density functional theory approach
(
- Contribution to journal › Article
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Mark
Ion pairing and phase behaviour of an asymmetric restricted primitive model of ionic liquids
(
- Contribution to journal › Article
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Mark
Peptide folding in the presence of interacting protein crowders
(
- Contribution to journal › Article
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Optimization schemes for efficient multiple exciton generation and extraction in colloidal quantum dots
(
- Contribution to journal › Article
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Mark
Analytical correlation functions for motion through diffusivity landscapes
(
- Contribution to journal › Article
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Mark
The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation
(
- Contribution to journal › Article
- 2015
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Mark
Longitudinal relaxation in dipole-coupled homonuclear three-spin systems: Distinct correlations and odd spectral densities.
(
- Contribution to journal › Article
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Mark
Dissociative double-photoionization of butadiene in the 25-45 eV energy range using 3-D multi-coincidence ion momentum imaging spectrometry
(
- Contribution to journal › Article
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Mark
Influence of ion pairing in ionic liquids on electrical double layer structures and surface force using classical density functional approach.
(
- Contribution to journal › Article
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Mark
Equilibrium simulation of trp-cage in the presence of protein crowders.
(
- Contribution to journal › Article