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- 2024
-
Mark
Wave packet dynamics and control in excited states of molecular nitrogen
(
- Contribution to journal › Article
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Mark
Charge photogeneration dynamics in non-fullerene polymer solar cells with fluorinated and non-fluorinated acceptors
(
- 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
(
- Contribution to journal › Article
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Mark
Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions
(
- Contribution to journal › Article
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Mark
Fisher information for smart sampling in time-domain spectroscopy
(
- Contribution to journal › Article
- 2023
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Mark
First-principles study of luminescence and electronic properties of Ce-doped Y2SiO5
(
- Contribution to journal › Article
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Mark
Development of an analytical exponential-6 equation of state through Monte Carlo simulations
(
- Contribution to journal › Article
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Mark
Equilibrium melting probabilities of a DNA molecule with a defect : An exact solution of the Poland-Scheraga model
(
- Contribution to journal › Article
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Mark
Characterizing the multi-dimensional reaction dynamics of dihalomethanes using XUV-induced Coulomb explosion imaging
(
- Contribution to journal › Article
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Mark
Pulse overlap artifacts and double quantum coherence spectroscopy
(
- Contribution to journal › Article
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Mark
Effects of flexibility in coarse-grained models for bovine serum albumin and immunoglobulin G
(
- Contribution to journal › Article
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Mark
Non-Hermitian Hamiltonians for linear and nonlinear optical response : A model for plexcitons
(
- Contribution to journal › Article
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Mark
Ground-state heterogeneity and vibrational energy redistribution in bacterial phytochrome observed with femtosecond 2D IR spectroscopy
(
- Contribution to journal › Article
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Mark
Tuning perovskite nanocrystal superlattices for superradiance in the presence of disorder
(
- Contribution to journal › Article
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Mark
Surfactant induced gelation of TEMPO-oxidized cellulose nanofibril dispersions probed using small angle neutron scattering
(
- Contribution to journal › Article
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Mark
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
(
- Contribution to journal › Article
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Mark
An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
(
- Contribution to journal › Article
- 2022
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Mark
Limitations of field-theory simulation for exploring phase separation: The role of repulsion in a lattice protein model
(
- Contribution to journal › Article
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Mark
Guiding the self-assembly of colloidal diamond
(
- Contribution to journal › Article
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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
(
- Contribution to journal › Article
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Mark
Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states : Example of the lithium atom
(
- Contribution to journal › Article
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Mark
Beating signals in CdSe quantum dots measured by low-temperature 2D spectroscopy
(
- Contribution to journal › Article
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Mark
Dip-and-pull ambient pressure photoelectron spectroscopy as a spectroelectrochemistry tool for probing molecular redox processes
(
- 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
Beyond simple self-healing : How anisotropic nanogels adapt their shape to their environment
(
- Contribution to journal › Article
- 2021
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Mark
Dynamic band-shift signal in two-dimensional electronic spectroscopy : A case of bacterial reaction center
(
- Contribution to journal › Article
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Mark
Time-resolved photoelectron imaging of complex resonances in molecular nitrogen
(
- Contribution to journal › Article
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Mark
Intraband dynamics and exciton trapping in the LH2 complex of Rhodopseudomonas acidophila
(
- Contribution to journal › Article
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Mark
Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering
(
- Contribution to journal › Article
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Mark
Free silver nanoparticles doped by potassium : Work-function change in experiment and theory
(
- Contribution to journal › Article
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Mark
A soft x-ray probe of a titania photoelectrode sensitized with a triphenylamine dye
(
- Contribution to journal › Article
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Mark
Finite-size shifts in simulated protein droplet phase diagrams
(
- Contribution to journal › Article
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Mark
Deep eutectic solvents—The vital link between ionic liquids and ionic solutions
(
- Contribution to journal › Debate/Note/Editorial
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Mark
Self-assembly of ionic and non-ionic surfactants in type IV cerium nitrate and urea based deep eutectic solvent
(
- Contribution to journal › Article
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Mark
Dynamical properties of different models of elastic polymer rings : Confirming the link between deformation and fragility
(
- Contribution to journal › Article
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Mark
Valence shell photoelectron angular distributions and vibrationally resolved spectra of imidazole : A combined experimental-theoretical study
(
- Contribution to journal › Article
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Mark
Virtual cell model for osmotic pressure calculation of charged biomolecules
(
- Contribution to journal › Article
- 2020
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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
-
Mark
The catalytic nature of protein aggregation
(
- 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
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
(
- Contribution to journal › Article
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Mark
Derivation of the Derjaguin approximation for the case of inhomogeneous solvents
(
- Contribution to journal › Article
-
Mark
Structure of two-dimensional Fe3O4
(
- Contribution to journal › Article
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Mark
Water adsorption on vanadium oxide thin films in ambient relative humidity
(
- 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
-
Mark
Pair-distribution function of active Brownian spheres in two spatial dimensions : Simulation results and analytic representation
(
- Contribution to journal › Article
-
Mark
The DIRAC code for relativistic molecular calculations
(
- Contribution to journal › Article
-
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
-
Mark
Low-temperature statistical mechanics of the Quantizer problem : Fast quenching and equilibrium cooling of the three-dimensional Voronoi liquid
(
- Contribution to journal › Article
-
Mark
A semi-GCMC simulation study of electrolytic capacitors with adsorbed titrating peptides
(
- Contribution to journal › Article
- 2019
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Mark
Many-body effects in a binary nano-particle mixture dispersed in ideal polymer solutions
(
- Contribution to journal › Article
-
Mark
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
-
Mark
Tracing charge transfer in argon dimers by XUV-pump IR-probe experiments at FLASH
(
- Contribution to journal › Article
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Mark
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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Mark
Potential pitfalls of the early-time dynamics in two-dimensional electronic spectroscopy
(
- Contribution to journal › Article
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Mark
Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations
(
- Contribution to journal › Article
- 2018
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Mark
Markov modeling of peptide folding in the presence of protein crowders
(
- Contribution to journal › Article
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Mark
A classical density functional theory for the asymmetric restricted primitive model of ionic liquids
(
- Contribution to journal › Article
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Mark
A theoretical and experimental benchmark study of core-excited states in nitrogen
(
- Contribution to journal › Article
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Mark
New compact density matrix averaged ANO basis sets for relativistic calculations
(
- Contribution to journal › Article
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Mark
Short- and long-time diffusion and dynamic scaling in suspensions of charged colloidal particles
(
- Contribution to journal › Article
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Mark
Coulomb explosion imaging of CH3I and CH2ClI photodissociation dynamics
(
- Contribution to journal › Article
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Mark
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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Mark
How proteins modify water dynamics
(
- Contribution to journal › Article
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Mark
The geometry of protein hydration
(
- Contribution to journal › Article
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Mark
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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Mark
Normal and resonant Auger spectroscopy of isocyanic acid, HNCO
(
- Contribution to journal › Article
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Mark
Coarse-grained model of titrating peptides interacting with lipid bilayers
(
- Contribution to journal › Article
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Mark
Anomalous surface behavior of hydrated guanidinium ions due to ion pairing
(
- Contribution to journal › Article
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Mark
Cumulant expansions for measuring water exchange using diffusion MRI
(
- Contribution to journal › Article
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Mark
Efficient configurational-bias Monte-Carlo simulations of chain molecules with “swarms” of trial configurations
(
- Contribution to journal › Article
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Mark
Two-dimensional Fano lineshapes : Excited-state absorption contributions
(
- Contribution to journal › Article
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Mark
Using fluorescence detected two-dimensional spectroscopy to investigate initial exciton delocalization between coupled chromophores
(
- Contribution to journal › Article
- 2017
-
Mark
Photofragmentation of gas-phase acetic acid and acetamide clusters in the vacuum ultraviolet region
(
- 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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Mark
Adsorption and charge transfer interactions of bi-isonicotinic acid on Ag(111)
(
- Contribution to journal › Article
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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
Alignment, orientation, and Coulomb explosion of difluoroiodobenzene studied with the pixel imaging mass spectrometry (PImMS) camera
(
- Contribution to journal › Article
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Mark
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
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
-
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
Optimization schemes for efficient multiple exciton generation and extraction in colloidal quantum dots
(
- 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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Mark
Electronic ground state of Ni 2 +
(
- 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
-
Mark
Ion pairing and phase behaviour of an asymmetric restricted primitive model of ionic liquids
(
- 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
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
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
-
Mark
Equilibrium simulation of trp-cage in the presence of protein crowders.
(
- Contribution to journal › Article
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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
NMR diffusion-encoding with axial symmetry and variable anisotropy: Distinguishing between prolate and oblate microscopic diffusion tensors with unknown orientation distribution.
(
- Contribution to journal › Article
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Mark
Direct summation of dipole-dipole interactions using the Wolf formalism
(
- Contribution to journal › Article
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Mark
Field ionization of high-Rydberg fragments produced after inner-shell photoexcitation and photoionization of the methane molecule
(
- Contribution to journal › Article
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Mark
Photoinduced reduction of surface states in Fe:ZnO.
(
- 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
X-ray emission spectroscopy of bulk liquid water in "no-man's land".
(
- Contribution to journal › Article
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Mark
Coherence and population dynamics of chlorophyll excitations in FCP complex: Two-dimensional spectroscopy study.
(
- Contribution to journal › Article
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Mark
How nanochannel confinement affects the DNA melting transition within the Poland-Scheraga model.
(
- Contribution to journal › Article
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Mark
Ions confined in spherical dielectric cavities modeled by a splitting field-theory.
(
- Contribution to journal › Article
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Mark
1D self-assembly of chemisorbed thymine on Cu(110) driven by dispersion forces.
(
- Contribution to journal › Article
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Mark
Model-free estimation of the effective correlation time for C-H bond reorientation in amphiphilic bilayers: (1)H-(13)C solid-state NMR and MD simulations.
(
- Contribution to journal › Article
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Mark
Thermodynamics of amyloid formation and the role of intersheet interactions
(
- Contribution to journal › Article
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Mark
Spectroscopic identification of ethanol-water conformers by large-amplitude hydrogen bond librational modes.
(
- Contribution to journal › Article
- 2014
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Mark
Equation of state for Eu-doped SrSi2O2N2
(
- Contribution to journal › Article
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Mark
Suppression of the molecular ultra-fast dissociation in bromomethane clusters.
(
- Contribution to journal › Article
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Mark
Carbon dioxide ion dissociations after inner shell excitation and ionization: The origin of site-specific effects.
(
- Contribution to journal › Article
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Mark
Unraveling the nature of coherent beatings in chlorosomes.
(
- Contribution to journal › Article
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Mark
Combined treatment of relaxation and fluctuation dynamics in the calculation of two-dimensional electronic spectra.
(
- Contribution to journal › Article
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Mark
Exact evaluation of the depletion force between nanospheres in a polydisperse polymer fluid under Θ conditions.
(
- Contribution to journal › Article
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Mark
Green's function for a spherical dielectric discontinuity and its application to simulation
(
- Contribution to journal › Article
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Mark
Tuning the smooth particle mesh Ewald sum: Application on ionic solutions and dipolar fluids
(
- Contribution to journal › Article
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Mark
Hybrid Monte Carlo with non-uniform step size
(
- Contribution to journal › Article
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Mark
Dielectric response from lattices of dipoles with fixed orientation.
(
- Contribution to journal › Article
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Mark
Topological effects on capsomer-polyion co-assembly
(
- Contribution to journal › Article
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Mark
Alloying and oxidation of in situ produced core-shell Al@Yb nanoalloy particles-An "on-the-fly" study.
(
- Contribution to journal › Article
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Mark
Effects of non-local exchange on core level shifts for gas-phase and adsorbed molecules.
(
- Contribution to journal › Article
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Mark
Breakdown of ionic character of molecular alkali bromides in inner-valence photoionization
(
- Contribution to journal › Article
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Mark
Communication: THz absorption spectrum of the CO2-H2O complex: Observation and assignment of intermolecular van der Waals vibrations.
(
- Contribution to journal › Article
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Mark
Effective interactions between soft-repulsive colloids: Experiments, theory, and simulations.
(
- Contribution to journal › Article
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Mark
The effect of hydrogen bonding on torsional dynamics: A combined far-infrared jet and matrix isolation study of methanol dimer.
(
- Contribution to journal › Article
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Mark
Non-Markovian effects in the first-passage dynamics of obstructed tracer particle diffusion in one-dimensional systems.
(
- Contribution to journal › Article
- 2013
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Mark
The coupling between translation and rotation for monomeric water in noble gas matrices.
(
- Contribution to journal › Article
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Mark
Core-shell structure disclosed in self-assembled Cu-Ag nanoalloy particles.
(
- Contribution to journal › Article
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Mark
The photoelectron angular distribution of water clusters
(
- Contribution to journal › Article
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Mark
Perspective: Coulomb fluids-Weak coupling, strong coupling, in between and beyond
(
- Contribution to journal › Article
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Mark
Colloidal gelation with variable attraction energy
(
- Contribution to journal › Article
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Mark
Solvation at nanoscale: Alkali-halides in water clusters
(
- Contribution to journal › Article
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Mark
Icosahedral capsid formation by capsomers and short polyions.
(
- Contribution to journal › Article
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Mark
Nuclear magnetic relaxation induced by exchange-mediated orientational randomization: Longitudinal relaxation dispersion for a dipole-coupled spin-1/2 pair.
(
- Contribution to journal › Article
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Mark
Grain boundary melting in ice
(
- Contribution to journal › Article
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Mark
Ion-pairing in aqueous CaCl2 and RbBr solutions : Simultaneous structural refinement of XAFS and XRD data
(
- Contribution to journal › Article
- 2012
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Mark
Direct measurement of S-branch N(2)-H(2) Raman linewidths using time-resolved pure rotational coherent anti-Stokes Raman spectroscopy.
(
- Contribution to journal › Article
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Mark
The electronic structure of free aluminum clusters: Metallicity and plasmons
(
- Contribution to journal › Article
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Mark
Density functional theory for Yukawa fluids
(
- Contribution to journal › Article
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Mark
Influence of structure in heterodyne electrophoretic light scattering.
(
- Contribution to journal › Article
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Mark
First passage times for a tracer particle in single file diffusion and fractional Brownian motion.
(
- Contribution to journal › Article
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Mark
Potassium-intercalated H2Pc films: Alkali-induced electronic and geometrical modifications
(
- Contribution to journal › Article
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Mark
Inhomogeneous charge transfer within monolayer zinc phthalocyanine absorbed on TiO2(110)
(
- Contribution to journal › Article
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Mark
Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups
(
- Contribution to journal › Article
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Mark
Size selective spectroscopy of Se microclusters
(
- Contribution to journal › Article
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Mark
Nuclear magnetic relaxation induced by exchange-mediated orientational randomization: Longitudinal relaxation dispersion for spin I = 1.
(
- Contribution to journal › Article
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Mark
Attraction between neutral dielectrics mediated by multivalent ions in an asymmetric ionic fluid
(
- Contribution to journal › Article
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Mark
Role of the Renner-Teller effect after core hole excitation in the dissociation dynamics of carbon dioxide dication.
(
- Contribution to journal › Article
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Mark
Rotational dynamics in supercooled water from nuclear spin relaxation and molecular simulations.
(
- Contribution to journal › Article
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Mark
Many-body interactions between particles in a polydisperse polymer fluid
(
- Contribution to journal › Article
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Mark
Free volume dilatation in polymers by ortho-positronium.
(
- Contribution to journal › Article
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Mark
Polarization dependent resonant x-ray emission spectroscopy of D 2O and H 2O water : Assignment of the local molecular orbital symmetry
(
- Contribution to journal › Article
- 2011
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Mark
Some comments and corrections regarding the calculation of electrostatic potential derivatives using the Ewald summation technique
(
- Contribution to journal › Article
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Mark
Ionic bonding in free nanoscale NaCl clusters as seen by photoelectron spectroscopy
(
- Contribution to journal › Article
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Mark
Mutation-induced fold switching among lattice proteins.
(
- Contribution to journal › Article
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Mark
Plasmon single- and multi-quantum excitation in free metal clusters as seen by photoelectron spectroscopy.
(
- Contribution to journal › Article
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Mark
Structural dynamics of supercooled water from quasielastic neutron scattering and molecular simulations.
(
- Contribution to journal › Article
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Mark
Macroion solutions in the cell model studied by field theory and Monte Carlo simulations.
(
- Contribution to journal › Article
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Mark
Accelerating atomic-level protein simulations by flat-histogram techniques.
(
- Contribution to journal › Article
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Mark
Ammonia adsorption on iron phthalocyanine on Au(111): Influence on adsorbate-substrate coupling and molecular spin.
(
- Contribution to journal › Article
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Mark
On the structure of the matrix isolated water trimer.
(
- Contribution to journal › Article
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Mark
Dissimilar bouncy walkers
(
- Contribution to journal › Article
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Mark
Adsorption of ammonia on multilayer iron phthalocyanine.
(
- Contribution to journal › Article
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Mark
Communication: Delayed asymmetric Coulomb fission of molecular clusters: Application of a dielectric liquid-drop model.
(
- Contribution to journal › Article
- 2010
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Mark
Two-center potential correlations and its use to determine effective ion-ion interactions and dielectric permittivities in dipolar solvents
(
- Contribution to journal › Article
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Mark
Double-quantum two-dimensional electronic spectroscopy of a three-level system: Experiments and simulations
(
- Contribution to journal › Article
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Mark
Dressed counterions: Strong electrostatic coupling in the presence of salt
(
- Contribution to journal › Article
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Mark
Correlation energy functional and potential from time-dependent exact-exchange theory.
(
- Contribution to journal › Article
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Mark
Depletion interaction between spheres in an ideal equilibrium polymer fluid: Exact asymptotic results
(
- Contribution to journal › Article
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Mark
Valence photoelectron spectroscopy of N-2 and CO: Recoil-induced rotational excitation, relative intensities, and atomic orbital composition of molecular orbitals
(
- Contribution to journal › Article
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Mark
X-ray absorption and photoemission spectroscopy of zinc protoporphyrin adsorbed on rutile TiO2(110) prepared by in situ electrospray deposition
(
- Contribution to journal › Article
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Mark
Weakly chirped pulses in frequency resolved coherent spectroscopy.
(
- Contribution to journal › Article
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Mark
Basis set representation of the electron density at an atomic nucleus
(
- Contribution to journal › Article
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Mark
Simulations of high-dielectric Stockmayer fluids in hyperspherical geometry.
(
- Contribution to journal › Article
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Mark
Adsorption geometry, molecular interaction, and charge transfer of triphenylamine-based dye on rutile TiO2(110)
(
- Contribution to journal › Article
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Mark
Retardation effects breaking long-range orientational ordering in dipolar fluids.
(
- Contribution to journal › Article
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Mark
Bulk simulation of polar liquids in spherical symmetry.
(
- Contribution to journal › Article
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Mark
Nuclear motion in carbonyl sulfide induced by resonant core electron excitation
(
- Contribution to journal › Article
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Mark
Charge transfer between the Au(111) surface and adsorbed C-60: Resonant photoemission and new core-hole decay channels
(
- Contribution to journal › Article
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Mark
Acceptor switching and axial rotation of the water dimer in matrices, observed by infrared spectroscopy.
(
- Contribution to journal › Article
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Mark
Sulfur K-edge photofragmentation of ethylene sulfide
(
- Contribution to journal › Article
- 2009
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Mark
Adsorption of intact methanol on Ru(0001)
(
- Contribution to journal › Article
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Mark
An ab initio investigation of the mechanisms of photodissociation in bromobenzene and iodobenzene
(
- Contribution to journal › Article
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Mark
Experimental investigation of the Rb-85(2) a (3)Sigma(+)(u) triplet ground state: Multiparameter Morse long range potential analysis
(
- Contribution to journal › Article
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Mark
Dissociation of water on oxygen-covered Rh{111}
(
- Contribution to journal › Article
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Mark
Nondielectric long-range solvation of polar liquids in cubic symmetry
(
- Contribution to journal › Article
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Mark
Ion-specific thermodynamics of multicomponent electrolytes: A hybrid HNC/MD approach
(
- Contribution to journal › Article
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Mark
Exact-exchange kernel of time-dependent density functional theory: Frequency dependence and photoabsorption spectra of atoms
(
- Contribution to journal › Article
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Mark
Bubble merging in breathing DNA as a vicious walker problem in opposite potentials.
(
- Contribution to journal › Article
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Mark
Fragmentation properties of three-membered heterocyclic molecules by partial ion yield spectroscopy: C2H4O and C2H4S
(
- Contribution to journal › Article
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Mark
Efficient solution of the self-consistent field theory for block copolymer fluids displaying Schulz-Flory polydispersity
(
- Contribution to journal › Article
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Mark
On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution.
(
- Contribution to journal › Article
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Mark
Large variations in the propensity of aqueous oxychlorine anions for the solution/vapor interface
(
- Contribution to journal › Article
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Mark
Electron spectroscopy study of the initial stages of iron phthalocyanine growth on highly oriented pyrolitic graphite.
(
- Contribution to journal › Article
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Mark
Surface enhanced Raman scattering of pyridine adsorbed on Au@Pd core/shell nanoparticles
(
- Contribution to journal › Article
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Mark
Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
(
- Contribution to journal › Article
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Mark
Colloidal interactions in thermal and athermal polymer solutions: The Derjaguin approximation, and exact results for mono- and polydisperse ideal chains
(
- Contribution to journal › Article
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Mark
Density functional theories of surface interactions in salt solutions
(
- Contribution to journal › Article
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Mark
A dose dependence study of O-2 adsorbed on large Ar clusters
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- Contribution to journal › Article
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Mark
Dynamics of proton migration and dissociation in core-excited ethyne probed by multiple ion momentum imaging
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- Contribution to journal › Article
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Mark
The physical basis of model-free analysis of NMR relaxation data from proteins and complex fluids
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- Contribution to journal › Article
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Mark
Probing the strength of the system-bath interaction by three-pulse photon echoes.
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- Contribution to journal › Article
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Mark
Electric multipole moment fluctuations in polar liquids.
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- Contribution to journal › Article
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Mark
Near-infrared photoabsorption by C-60 dianions in a storage ring
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- Contribution to journal › Article
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Mark
Systematic truncation of the virtual space in multiconfigurational perturbation theory
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- Contribution to journal › Article
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Mark
Adsorption of a Ru(II) dye complex on the Au(111) surface: Photoemission and scanning tunneling microscopy
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- Contribution to journal › Article
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Mark
Structural analysis of ultrafast extended x-ray absorption fine structure with subpicometer spatial resolution : Application to spin crossover complexes
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- Contribution to journal › Article
- 2008
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Mark
The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO(2) and Cu(2)O(2) systems.
(
- Contribution to journal › Article
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Mark
Photoemission, resonant photoemission, and x-ray absorption of a Ru(II) complex adsorbed on rutile TiO2 (110) prepared by in situ electrospray deposition
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- Contribution to journal › Article
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Mark
Core localization and sigma( *) delocalization in the O 1s core-excited sulfur dioxide molecule.
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- Contribution to journal › Article
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Mark
Thermodynamics of peptide aggregation processes: An analysis from perspectives of three statistical ensembles.
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- Contribution to journal › Article
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Mark
Intermolecular vibrations of different isotopologs of the water dimer: Experiments and density functional theory calculations.
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- Contribution to journal › Article
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Mark
Study of the dissociation of nitrous oxide following resonant excitation of the nitrogen and oxygen K-shells.
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- Contribution to journal › Article
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Mark
Changing adsorption mode of FePc on TiO2(110) by surface modification with bipyridine
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- Contribution to journal › Article
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Mark
A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties.
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- Contribution to journal › Article
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Mark
Ion-ion correlation attraction in a molecular solvent.
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- Contribution to journal › Article
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Mark
Electrostatics in the presence of spherical dielectric discontinuities.
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- Contribution to journal › Article
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Mark
On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution.
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- Contribution to journal › Article
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Mark
X-ray absorption and resonant Auger spectroscopy of O(2) in the vicinity of the O 1s-->sigma(*) resonance: Experiment and theory.
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- Contribution to journal › Article
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Mark
Accurate ab initio density fitting for multiconfigurational self-consistent field methods.
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- Contribution to journal › Article
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Mark
Visualizations of transition dipoles, charge transfer, and electron-hole coherence on electronic state transitions between excited states for two-photon absorption.
(
- Contribution to journal › Article
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Mark
Exact density functional theory for ideal polymer fluids with nearest neighbor bonding constraints
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- Contribution to journal › Article
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Mark
Analytic derivatives for the Cholesky representation of the two-electron integrals.
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- Contribution to journal › Article
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Mark
Linear scaling multireference singles and doubles configuration interaction.
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- Contribution to journal › Article
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Mark
Potential of mean force between charged colloids: Effect of dielectric discontinuities
(
- Contribution to journal › Article
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Mark
Size dependent fragmentation of argon clusters in the soft x-ray ionization regime.
(
- Contribution to journal › Article
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Mark
Thermodynamics and kinetics of a Go(o)over-bar proteinlike heteropolymer model with two-state folding characteristics
(
- Contribution to journal › Article
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Mark
The C1s and N1 near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase
(
- Contribution to journal › Article
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Mark
Accuracy of typical approximations in classical models of intermolecular polarization
(
- Contribution to journal › Article
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Mark
Interface electronic states and molecular structure of a triarylamine based hole conductor on rutile TiO2(110).
(
- Contribution to journal › Article
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Mark
Diffusion of two particles with a finite interaction potential in one dimension
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- Contribution to journal › Article
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Mark
Single-file dynamics with different diffusion constants
(
- Contribution to journal › Article
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Mark
Model simulations of the adsorption of statherin to solid surfaces : Effects of surface charge and hydrophobicity
(
- Contribution to journal › Article
- 2007
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Mark
Synchrotron radiation study of chloromethane clusters: Effects of polarizability and dipole moment on core level chemical shifts
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- Contribution to journal › Article
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Mark
Localized versus delocalized excitations just above the 3d threshold in krypton clusters studied by Auger electron spectroscopy
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- Contribution to journal › Article
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Mark
Self-assembled heterogeneous argon/neon core-shell clusters studied by photoelectron spectroscopy
(
- Contribution to journal › Article
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Mark
Do coupling exciton and oscillation of electron-hole pair exist in neutral and charged pi-dimeric quinquethiophenes?
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- Contribution to journal › Article
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Mark
Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
(
- Contribution to journal › Article
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Mark
Study of water dynamics and distances in paramagnetic solids by variable-temperature two-dimensional H-2 NMR spectroscopy
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- Contribution to journal › Article
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Mark
Probing the valence character of O-1s -> Rydberg excited O-2 by participator Auger decay measurements and partial ion yield spectroscopy following x-ray absorption
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- Contribution to journal › Article
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Mark
Implications of a high dielectric constant in proteins
(
- Contribution to journal › Article
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Mark
Comment on "Electronic structure of C-60 on Au(887)" [J. Chem. Phys. 125, 144719 (2006)]
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- Contribution to journal › Debate/Note/Editorial
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Mark
Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations
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- Contribution to journal › Article
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Mark
Scanning tunneling microscopy study of metal-free phthalocyanine monolayer structures on graphite
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- Contribution to journal › Article
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Mark
Performance of density functionals for first row transition metal systems
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- Contribution to journal › Article
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Mark
Unbiased auxiliary basis sets for accurate two-electron integral approximations
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- Contribution to journal › Article