Published in J Chem Phys on April 28, 2008
Localization and anharmonicity of the vibrational modes for GC Watson-Crick and Hoogsteen base pairs. J Mol Model (2011) 0.90
Raman spectra of long chain hydrocarbons: anharmonic calculations, experiment and implications for imaging of biomembranes. Phys Chem Chem Phys (2011) 0.76
Towards a scalable and accurate quantum approach for describing vibrations of molecule-metal interfaces. Beilstein J Nanotechnol (2011) 0.75
Chlorine activation indoors and outdoors via surface-mediated reactions of nitrogen oxides with hydrogen chloride. Proc Natl Acad Sci U S A (2009) 1.22
Simplified mechanism for new particle formation from methanesulfonic acid, amines, and water via experiments and ab initio calculations. Proc Natl Acad Sci U S A (2012) 1.12
Early structural evolution of native cytochrome c after solvent removal. Chembiochem (2008) 1.00
Conformational evolution of ubiquitin ions in electrospray mass spectrometry: molecular dynamics simulations at gradually increasing temperatures. Phys Chem Chem Phys (2008) 0.92
New particle formation and growth from methanesulfonic acid, trimethylamine and water. Phys Chem Chem Phys (2015) 0.91
The dynamics of water evaporation from partially solvated cytochrome c in the gas phase. Phys Chem Chem Phys (2007) 0.90
A gate to organokrypton chemistry: HKrCCH. J Am Chem Soc (2003) 0.86
Noble-gas hydrides: new chemistry at low temperatures. Acc Chem Res (2009) 0.85
Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications. Phys Chem Chem Phys (2013) 0.85
Vibrational spectroscopy of the G...C base pair: experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings. J Phys Chem A (2005) 0.85
Ultrafast phase transitions in metastable water near liquid interfaces. Faraday Discuss (2009) 0.84
Critical size for intracluster proton transfer from water to an anion. Angew Chem Int Ed Engl (2008) 0.82
Anharmonic vibrational calculations modeling the raman spectra of intermediates in the photoactive yellow protein (PYP) photocycle. J Am Chem Soc (2007) 0.81
Dynamics of proton recombination with NO3- anion in water clusters. Phys Chem Chem Phys (2008) 0.80
Structure of large nitrate-water clusters at ambient temperatures: simulations with effective fragment potentials and force fields with implications for atmospheric chemistry. J Phys Chem A (2009) 0.80
Monosaccharide-water complexes: vibrational spectroscopy and anharmonic potentials. J Phys Chem A (2012) 0.80
Calculation of vibrational transition frequencies and intensities in water dimer: comparison of different vibrational approaches. J Phys Chem A (2008) 0.79
Ionization of N2O4 in contact with water: mechanism, time scales and atmospheric implications. J Am Chem Soc (2009) 0.79
Prediction of a linear polymer made of xenon and carbon. J Chem Phys (2005) 0.79
Interaction and reaction of the hydroxyl ion with β-D-galactose and its hydrated complex: an ab initio molecular dynamics study. Phys Chem Chem Phys (2012) 0.79
Absorption spectra and photolysis of methyl peroxide in liquid and frozen water. J Phys Chem A (2012) 0.78
Vibrational spectroscopy of protonated imidazole and its complexes with water molecules: ab initio anharmonic calculations and experiments. J Phys Chem A (2007) 0.78
Vibrational spectroscopy of triacetone triperoxide (TATP): anharmonic fundamentals, overtones and combination bands. Spectrochim Acta A Mol Biomol Spectrosc (2008) 0.78
First-principles anharmonic quantum calculations for peptide spectroscopy: VSCF calculations and comparison with experiments. Phys Chem Chem Phys (2015) 0.78
Isomerization and decomposition of a Criegee intermediate in the ozonolysis of alkenes: dynamics using a multireference potential. Angew Chem Int Ed Engl (2013) 0.78
Conformational transitions of glycine induced by vibrational excitation of the O-H stretch. Phys Chem Chem Phys (2010) 0.77
Isotopic hydration of cellobiose: vibrational spectroscopy and dynamical simulations. J Phys Chem A (2011) 0.77
Direct visualization of the H-Xe bond in xenon hydrides: xenon isotopic shift in the IR spectra. J Chem Phys (2009) 0.76
Dynamics of triplet-state photochemistry of pentanal: mechanisms of Norrish I, Norrish II, and H abstraction reactions. J Phys Chem A (2013) 0.76
Photodissociation of HCl and small (HCl)m complexes in and on large Ar n clusters. J Chem Phys (2004) 0.76
Raman spectra of long chain hydrocarbons: anharmonic calculations, experiment and implications for imaging of biomembranes. Phys Chem Chem Phys (2011) 0.76
High coordination chemically bound compounds of noble gases with hydrocarbons: Ng(CCH)4 and Ng(CCH)6, (Ng=Xe or Kr). J Chem Phys (2006) 0.76
New organic noble gas molecules: energetics, stability and potential energy surfaces of HCCXeCCH and HCCKrCCH. Phys Chem Chem Phys (2006) 0.76
Photochemistry of aldehyde clusters: cross-molecular versus unimolecular reaction dynamics. Phys Chem Chem Phys (2014) 0.75
A tandem in situ peptide cyclization through trifluoroacetic acid cleavage. Angew Chem Int Ed Engl (2014) 0.75
Nitrogen dioxide at the air-water interface: trapping, absorption, and solvation in the bulk and at the surface. Phys Chem Chem Phys (2012) 0.75
Predicted compounds of radon with acetylene and water. Phys Chem Chem Phys (2010) 0.75
Spectroscopy of the C-H stretching vibrational band in selected organic molecules. J Phys Chem A (2013) 0.75
Hygroscopic growth and deliquescence of NaCl nanoparticles mixed with surfactant SDS. J Phys Chem B (2010) 0.75
Vibrational spectra of α-glucose, β-glucose, and sucrose: anharmonic calculations and experiment. J Phys Chem A (2011) 0.75
Tribute to Markku O. Räsänen. J Phys Chem A (2015) 0.75
Dynamics of vibrational overtone excitations of H2SO4, H2SO4-H2O: hydrogen-hopping and photodissociation processes. J Am Chem Soc (2006) 0.75
When a proton attacks cellobiose in the gas phase: ab initio molecular dynamics simulations. Phys Chem Chem Phys (2013) 0.75
Reaction of a charge-separated ONONO2 species with water in the formation of HONO: an MP2 Molecular Dynamics study. Phys Chem Chem Phys (2014) 0.75
Tributes to Victoria Buch. J Phys Chem A (2011) 0.75
Ab initio calculations of anharmonic vibrational spectroscopy for hydrogen fluoride (HF)n (n = 3, 4) and mixed hydrogen fluoride/water (HF)n(H2O)n (n = 1, 2, 4) clusters. Spectrochim Acta A Mol Biomol Spectrosc (2002) 0.75
Chemically-bound xenon in fibrous silica. Phys Chem Chem Phys (2014) 0.75
Mechanism for formation of atmospheric Cl atom precursors in the reaction of dinitrogen oxides with HCl/Cl(-) on aqueous films. Phys Chem Chem Phys (2015) 0.75
Complexes of HNO3 and NO3 - with NO2 and N2O4, and their potential role in atmospheric HONO formation. Phys Chem Chem Phys (2008) 0.75
Temperature and collision energy effects on dissociation of hydrochloric acid on water surfaces. Phys Chem Chem Phys (2016) 0.75
Catalytic role for water in the atmospheric production of ClNO. J Phys Chem A (2010) 0.75
Raman spectra of complexes of HNO3 and NO3- with NO2 at surfaces and with N2O4 in solution. Phys Chem Chem Phys (2008) 0.75
Vibrational spectroscopy of (SO4(2-)).(H2O)n clusters, n=1-5: harmonic and anharmonic calculations and experiment. J Chem Phys (2007) 0.75
A highly efficient in situ N-acetylation approach for solid phase synthesis. Org Biomol Chem (2014) 0.75
Stability and structure of oligomers and polymers made of xenon and hydrocarbons: theoretical predictions. J Chem Phys (2006) 0.75
Destabilization of noble-gas hydrides by a water environment: calculations for HXeOH@(H2O)n, HXeOXeH@(H2O)n, HXeBr@(H2O)n, HXeCCH@(H2O)n. Phys Chem Chem Phys (2013) 0.75
Computational studies of protonated β-D-galactose and its hydrated complex: structures, interactions, proton transfer dynamics, and spectroscopy. J Phys Chem B (2012) 0.75
Stability of noble-gas hydrocarbons in an organic liquid-like environment: HXeCCH in acetylene. Phys Chem Chem Phys (2011) 0.75
Approximate first-principles anharmonic calculations of polyatomic spectra using MP2 and B3LYP potentials: comparisons with experiment. J Phys Chem A (2014) 0.75
Classical trajectory simulations of photoionization dynamics of tryptophan: intramolecular energy flow, hydrogen-transfer processes and conformational transitions. J Phys Chem A (2006) 0.75
Migration and chemical reaction of H+ in protonated β-galactose. Phys Chem Chem Phys (2012) 0.75
Proton transfer and dissociation of GlyLysH+ following O-H and N-H stretching mode excitations: dynamics simulations. J Am Chem Soc (2011) 0.75
Theoretical prediction of chemically bound compounds made of argon and hydrocarbons. J Am Chem Soc (2006) 0.75
A new hybrid algorithm for finding the lowest minima of potential surfaces: approach and application to peptides. J Comput Chem (2011) 0.75
A small neutral molecule with two noble-gas atoms: HXeOXeH. J Am Chem Soc (2008) 0.75
First and second deprotonation of H₂SO₄ on wet hydroxylated (0001) α-quartz. Phys Chem Chem Phys (2014) 0.75
Photoionization dynamics of glycine adsorbed on a silicon cluster: "on-the-fly" simulations. J Chem Phys (2005) 0.75
High resolution absolute absorption cross sections of the B[combining tilde](1)A'-X[combining tilde](1)A' transition of the CH2OO biradical. Phys Chem Chem Phys (2015) 0.75
Predicted stability and structure of (HXeCCH)n (n=2 or 4) clusters and of crystalline HXeCCH. J Chem Phys (2007) 0.75
Anharmonic vibrational spectroscopy calculations for (NH3)(HF) and (NH3)(DF): fundamental, overtone, and combination transitions. Phys Chem Chem Phys (2005) 0.75
Photooxidation of ammonia on TiO2 as a source of NO and NO2 under atmospheric conditions. J Am Chem Soc (2013) 0.75