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- 2009
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Mark
Dissociation of water on oxygen-covered Rh{111}
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- Contribution to journal › Article
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Mark
Nondielectric long-range solvation of polar liquids in cubic symmetry
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- Contribution to journal › Article
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Mark
An ab initio investigation of the mechanisms of photodissociation in bromobenzene and iodobenzene
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- Contribution to journal › Article
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Mark
Adsorption of intact methanol on Ru(0001)
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- 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
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- 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.
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- Contribution to journal › Article
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Mark
Density functional theories of surface interactions in salt solutions
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- 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
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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
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
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
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
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
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
Visualizations of transition dipoles, charge transfer, and electron-hole coherence on electronic state transitions between excited states for two-photon absorption.
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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
Potential of mean force between charged colloids: Effect of dielectric discontinuities
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- Contribution to journal › Article
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Mark
Size dependent fragmentation of argon clusters in the soft x-ray ionization regime.
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- 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
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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
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
Accuracy of typical approximations in classical models of intermolecular polarization
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- 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
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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
Analytic derivatives for the Cholesky representation of the two-electron integrals.
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- Contribution to journal › Article
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Mark
Exact density functional theory for ideal polymer fluids with nearest neighbor bonding constraints
(
- 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
(
- Contribution to journal › Article
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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
Linear scaling multireference singles and doubles configuration interaction.
(
- Contribution to journal › Article
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Mark
Accurate ab initio density fitting for multiconfigurational self-consistent field methods.
(
- 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.
(
- 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
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- 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
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
Performance of density functionals for first row transition metal systems
(
- Contribution to journal › Article
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Mark
Scanning tunneling microscopy study of metal-free phthalocyanine monolayer structures on graphite
(
- Contribution to journal › Article
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Mark
H2S ultrafast dissociation probed by energy-selected resonant Auger electron-ion coincidence measurements
(
- Contribution to journal › Article
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Mark
Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations
(
- 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
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- Contribution to journal › Article
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Mark
Ab initio characterization of C-5
(
- Contribution to journal › Article
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Mark
Analytic high-order Douglas-Kroll-Hess electric field gradients
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- Contribution to journal › Article
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Mark
Midinfrared polarization spectroscopy of OH and hot water in low pressure lean premixed flames
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- Contribution to journal › Article
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Mark
Interaction between colloids with grafted diblock polyampholytes
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- Contribution to journal › Article
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Mark
Propagation of terahertz pulses in photoexcited media: Analytical theory for layered systems
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- Contribution to journal › Article
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Mark
Ultrafast charge transfer and atomic orbital polarization
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- Contribution to journal › Article
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Mark
The (1x1)-> hexagonal structural transition on Pt(100) studied by high-energy resolution core level photoemission
(
- Contribution to journal › Article
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Mark
The adsorption and charge transfer dynamics of bi-isonicotinic acid on Au(111)
(
- 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
(
- 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
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- Contribution to journal › Article
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Mark
Synchrotron radiation study of chloromethane clusters: Effects of polarizability and dipole moment on core level chemical shifts
(
- 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
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
Unbiased auxiliary basis sets for accurate two-electron integral approximations
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- Contribution to journal › Article
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Mark
Exciton diffusion and relaxation in methyl-substituted polyparaphenylene polymer films
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- Contribution to journal › Article
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Mark
Adsorption of polar molecules on krypton clusters
(
- Contribution to journal › Article
- 2006
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Mark
Control of structure and photophysical properties by protonation and subsequent intramolecular hydrogen bonding
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- Contribution to journal › Article
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Mark
Comparison of overlap-based models for approximating the exchange-repulsion energy
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- Contribution to journal › Article
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Mark
Origin invariant approaches to the calculation of two-photon circular dichroism
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- Contribution to journal › Article
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Mark
The electronic structure of iron phthalocyanine probed by photoelectron and x-ray absorption spectroscopies and density functional theory calculations
(
- Contribution to journal › Article
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Fast noniterative orbital localization for large molecules
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- Contribution to journal › Article
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Mark
A simple model for the water o-H-2 complex
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- Contribution to journal › Article
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Mark
Picosecond calorimetry : time-resolved x-ray diffraction studies of liquid CH2Cl2
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- Contribution to journal › Article
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Mark
Implicit versus explicit solvent in free energy calculations of enzyme catalysis: Methyl transfer catalyzed by catechol O-methyltransferase
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- Contribution to journal › Article
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Mark
Three-pulse photon echo of an excitonic dimer modeled via Redfield theory
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- Contribution to journal › Article
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Mark
Conformational disorder of conjugated polymers
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- Contribution to journal › Article
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Mark
Ab initio potential-energy surface and rovibrational states of the HCN-HCl complex
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- Contribution to journal › Article
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Mark
Driving forces behind ion-ion correlations
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- Contribution to journal › Article
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Mark
Diffusion damping during adiabatic z-rotation pulses for NMR spectroscopy in inhomogeneous magnetic fields
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- Contribution to journal › Article
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Mark
Mechanism of CO oxidation reaction on O-covered Pd(111) surfaces studied with fast x-ray photoelectron spectroscopy: Change of reaction path accompanying phase transition of O domains
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- Contribution to journal › Article
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Mark
Preferential site occupancy of krypton atoms on free argon-cluster surfaces
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- Contribution to journal › Article
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Mark
Two size regimes of methanol clusters produced by adiabatic expansion
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- Contribution to journal › Article
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Mark
One-dimensional arrays of nanoshell dimers for single molecule spectroscopy via surface-enhanced raman scattering
(
- Contribution to journal › Article
- 2005
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Mark
Lifetime and predissociation yield of N-14(2) b (1)Pi(u)(v=1) revisited: Effects of rotation
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- Contribution to journal › Letter
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Mark
Molecular alignment of ammonia studied by electron-ion-ion coincidence spectroscopy
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- Contribution to journal › Article
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Mark
Core excitation in O-3 localized to one of two symmetry-equivalent chemical bonds: Molecular alignment through vibronic coupling
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- Contribution to journal › Article
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Mark
Polymer distribution in connected spherical domains
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- Contribution to journal › Article
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Mark
Optical properties of low band gap alternating copolyfluorenes for photovoltaic devices
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- Contribution to journal › Article
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Mark
Monte Carlo simulations of oppositely charged macroions in solution
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- Contribution to journal › Article
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Mark
Exciton migration in a polythiophene: Probing the spatial and energy domain by line-dipole Forster-type energy transfer
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- Contribution to journal › Article
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Mark
The electronic structure of free water clusters probed by Auger electron spectroscopy
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- Contribution to journal › Article
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Mark
Influence of formation path on the CH2BrCl2+ dissociation dynamics
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- Contribution to journal › Article
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Postcollision interaction in noble gas clusters: Observation of differences in surface and bulk line shapes
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- Contribution to journal › Article
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Mark
Computation of conical intersections by using perturbation techniques
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- Contribution to journal › Article
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Mark
Effect of discrete macroion charge distributions in solutions of like-charged macroions
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- Contribution to journal › Article
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Mark
Surface-induced C–O bond anharmonicity of methoxy adsorbed on Cu(100): Experiments and density-functional theory calculations
(
- Contribution to journal › Article
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Mark
Surface x-ray study of the structure and morphology of the oxidized Pd(001) surface
(
- Contribution to journal › Article
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Mark
Electronic structure of a vapor-deposited metal-free phthalocyanine thin film
(
- Contribution to journal › Article
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Mark
Photon energy dependence of fragmentation of small argon clusters
(
- Contribution to journal › Article
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Mark
A 1 : 1 complex between a hydroxyl radical and ozone
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- Contribution to journal › Letter
- 2004
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Mark
Coupled folding-binding versus docking: A lattice model study
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- Contribution to journal › Article
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Mark
Semiclassical calculations of collision line broadening in Raman spectra of N-2 and CO mixtures
(
- Contribution to journal › Article
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Mark
Core excitations of naphthalene: Vibrational structure versus chemical shifts
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- Contribution to journal › Article
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Mark
Lifetime and predissociation yield of N-14(2) b (1)Pi(u)(v=1)
(
- Contribution to journal › Article
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Mark
Surface forces in polymer fluids: A comparison between simulations and density functional theory
(
- Contribution to journal › Article
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Mark
Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations
(
- Contribution to journal › Article