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- 2020
-
Mark
An Exact Ewald Summation Method in Theory and Practice
2020) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 124(19). p.3943-3946(
- Contribution to journal › Article
- 2016
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Mark
Negative-Ion/Positive-Ion Coincidence Yields of Core-Excited Water
2016) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 120(32). p.6389-6393(
- Contribution to journal › Article
- 2015
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Mark
Self-Probing Spectroscopy of the SF6 Molecule: A Study of the Spectral Amplitude and Phase of the High Harmonic Emission
2015) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 119(23). p.6111-6122(
- Contribution to journal › Article
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Mark
Ultrafast Dynamics of Long Homologues of Carotenoid Zeaxanthin
2015) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 119(46). p.11304-11312(
- Contribution to journal › Article
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Mark
Tropospheric Photolysis Rates of the Acetaldehyde Isotopologues CD3CHO and CD3CDO Relative to CH3CHO Measured at the European Photoreactor Facility.
2015) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 119(11). p.2562-2567(
- Contribution to journal › Article
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Mark
Structural Studies of 1,1-Dimethyl-2-oxy-1-silacyclohexane by Means of Matrix Isolation Infrared Absorption Spectroscopy
(
- Contribution to journal › Article
- 2014
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Mark
Water Accommodation and Desorption Kinetics on Ice
2014) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 118(22). p.3973-3979(
- Contribution to journal › Article
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Mark
Sensing Mechanism for Biothiols Chemosensor DCO: Roles of Excited-State Hydrogen-Bonding and Intramolecular Charge Transfer
2014) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 118(39). p.8986-8995(
- Contribution to journal › Article
- 2013
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Mark
Fast Monolayer Adsorption and Slow Energy Transfer in CdSe Quantum Dot Sensitized ZnO Nanowires
2013) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 117(29). p.5919-5925(
- Contribution to journal › Article
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Mark
Ultrafast Relaxation Dynamics of Uracil Probed via Strong Field Dissociative Ionization
2013) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 117(48). p.12796-12801(
- Contribution to journal › Article
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Mark
Influence of Humidity, Temperature, and Radicals on the Formation and Thermal Properties of Secondary Organic Aerosol (SOA) from Ozonolysis of β-Pinene
2013) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 117(40). p.10346-10358(
- Contribution to journal › Article
- 2012
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Mark
Water Tetramer, Pentamer, and Hexamer in Inert Matrices
2012) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 116(20). p.4842-4850(
- Contribution to journal › Article
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Mark
Mechanism Insights of Ethane C-H Bond Activations by Bare [Fe-III=O](+): Explicit Electronic Structure Analysis
2012) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 116(5). p.1475-1485(
- Contribution to journal › Article
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Mark
Guest-Host Interactions Investigated by Time-Resolved X-ray Spectroscopies and Scattering at MHz Rates: Solvation Dynamics and Photoinduced Spin Transition in Aqueous Fe(bipy)(3)(2+)
2012) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 116(40). p.9878-9887(
- Contribution to journal › Article
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Mark
Influence of Triplet State Multidimensionality on Excited State Lifetimes of Bis-tridentate Ru(II) Complexes: A Computational Study
2012) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 116(3). p.1041-1050(
- Contribution to journal › Article
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Mark
Holding onto Electrons in Alkali Metal Halide Clusters: Decreasing Polarizability with Increasing Coordination
2012) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 116(49). p.12104-12111(
- Contribution to journal › Article
- 2011
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Mark
Photoinduced Charge Carrier Dynamics of Zn-Porphyrin-TiO(2) Electrodes: The Key Role of Charge Recombination for Solar Cell Performance (†).
(
- Contribution to journal › Article
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Mark
Adsorption of Trimethyl Phosphate on Maghemite, Hematite, and Goethite Nanoparticles
2011) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 115. p.8948-8959(
- Contribution to journal › Article
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Mark
Observations of Host Guest Interactions Specific to Molecular Matrices: Water Monomers and Dimers in Hydrogen Matrices.
(
- Contribution to journal › Article
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Mark
Thermal characterization of aminium nitrate nanoparticles.
2011) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 115(42). p.11671-11677(
- Contribution to journal › Article
- 2010
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Mark
Cloud Droplet Activation of Amino Acid Aerosol Particles.
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- Contribution to journal › Article
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Mark
Triplet Excited State Distortions in a Pyrazolate Bridged Platinum Dimer Measured by X-ray Transient Absorption Spectroscopy.
(
- Contribution to journal › Article
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Mark
Rotation of Water in Solid Parahydrogen and Orthodeuterium.
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- Contribution to journal › Article
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Mark
Complex Formation of Small Molecules during Isolation in Low Temperature Matrices: Water Dimers in p-H-2 and Ne Matrices
2010) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 114(25). p.6829-6831(
- Contribution to journal › Article
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Mark
Aerosol volatility and enthalpy of sublimation of carboxylic acids
2010) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 114(13). p.94-4586(
- Contribution to journal › Article
- 2009
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Mark
Do quantum mechanical energies calculated for small models of protein-active sites converge?
(
- Contribution to journal › Article
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Mark
Covalent vs Electrostatic Interactions in Rare Earth Systems: A Comparative Study of U(III), U(IV), and U(V) and Nd(III) Bonding Properties by DFT and CAS-PT2 Approaches (dagger).
2009) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113(52). p.14760-14765(
- Contribution to journal › Article
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Mark
Tautomerism in cytosine and uracil: an experimental and theoretical core level spectroscopic study
2009) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113(19). p.5736-5742(
- Contribution to journal › Article
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Mark
Experimental and Theoretical Investigation of Simple Terminal Group 6 Arsenide As MF3 Molecules
2009) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113(21). p.6064-6069(
- Contribution to journal › Article
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Mark
An experimental and theoretical core-level study of tautomerism in guanine
2009) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113(33). p.9376-9385(
- Contribution to journal › Article
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Mark
How Accurate Can a Force Field Become? A Polarizable Multipole Model Combined with Fragment-wise Quantum-Mechanical Calculations
(
- Contribution to journal › Article
- 2008
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Mark
Mapping the d-d Excited-State Manifolds of Transition Metal beta-Diiminato-Imido Complexes. Comparison of Density Functional Theory and CASPT2 Energetics
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(50). p.12792-12798(
- Contribution to journal › Article
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Mark
Computational Study of the Lowest Triplet State of Ruthenium Polypyridyl Complexes Used in Artificial Photosynthesis.
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(19). p.4470-4476(
- Contribution to journal › Article
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Mark
Prediction of Activation Energies for Aromatic Oxidation by Cytochrome P450
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(50). p.13058-13065(
- Contribution to journal › Article
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Mark
New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(45). p.11431-11435(
- Contribution to journal › Article
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Mark
A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N MX3 and P MX3 molecules
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(35). p.8030-8037(
- Contribution to journal › Article
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Mark
Nuclear quadrupole moment of Sn-119
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(7). p.1666-1672(
- Contribution to journal › Article
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Mark
Vibrational Contributions to Indirect Spin-Spin Coupling Constants Calculated via Variational Anharmonic Approaches.
(
- Contribution to journal › Article
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Mark
Far-Infrared Band Strengths in the Water Dimer: Experiments and Calculations.
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(17). p.3921-3926(
- Contribution to journal › Article
- 2007
-
Mark
How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(39). p.9890-9900(
- Contribution to journal › Article
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Mark
Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(32). p.8013-8019(
- Contribution to journal › Article
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Mark
A combined experimental and theoretical study of uranium polyhydrides with new evidence for the large complex UH4(H-2)(6)
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(28). p.6383-6387(
- Contribution to journal › Article
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Mark
Calculated optoelectronic properties of ruthenium tris-bipyridine dyes containing oligophenyleneethynylene rigid rod linkers in different chemical environments
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(8). p.1487-1497(
- Contribution to journal › Article
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Mark
Solvent effects on NMR isotropic shielding constants. A comparison between explicit polarizable discrete and continuum approaches
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(20). p.4199-4210(
- Contribution to journal › Article
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Mark
Structural Induced Control of Energy Transfer within Zn(II)-Porphyrin Dendrimers
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 42(111). p.10589-10597(
- Contribution to journal › Article
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Mark
Simulations of the absorption and fluorescence of indole in aqueous solution and at a nonpolar/polar interface
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(42). p.10468-10477(
- Contribution to journal › Article
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Mark
Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M = Y, Zr, Nb, Mo, Ru, Th, or U)
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(28). p.6420-6424(
- Contribution to journal › Article
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Mark
Reactivity of iso-diiodomethane and iso-iodoform, isomers of CH2I2 and CHI3, toward the double bond of a variety of cycloalkenes
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(46). p.11814-11817(
- Contribution to journal › Article
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Mark
Adipic and Malonic Acid Aqueous Solutions: Surface Tensions and Saturation Vapor Pressures
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(50). p.12995-13002(
- Contribution to journal › Article
- 2006
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Mark
Control of emission by intermolecular fluorescence resonance energy transfer and intermolecular charge transfer
2006) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 110(19). p.6324-6328(
- Contribution to journal › Article