Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.120, No.27 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (90 articles)

4565 - 4588	Tribute to Piergiorgio Casavecchia and Antonio Lagana Balucani N, Bowman JM, Connor JNL, Lee YT
4589 - 4602	Autobiography of Antonio Lagana: Toward the Design of a European Integrated Collaborative Distributed Research Infrastructure for the Study of Molecular Processes Lagana A
4603 - 4618	Reaction Dynamics of O(P-3) + Propyne: I. Primary Products, Branching Ratios, and Role of Intersystem Crossing from Crossed Molecular Beam Experiments Vanuzzo G, Balucani N, Leonori F, Stranges D, Nevrly V, Falcinelli S, Bergeat A, Casavecchia P
4619 - 4633	Reaction Dynamics of O(P-3) + Propyne: II. Primary Products, Branching Ratios, and Role of Intersystem Crossing from Ab Initio Coupled Triplet/Singlet Potential Energy Surfaces and Statistical Calculations Gimondi I, Cavallotti C, Vanuzzo G, Balucani N, Casavecchia P
4634 - 4642	Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants Galano A, Munoz-Rugeles L, Alvarez-Idaboy JR, Bao JL, Truhlar DG
4643 - 4654	Rotationally Resolved State-to-State Photoelectron Study of Molybdenum Monoxide Cation (MoO+) Luo ZH, Chang YC, Pan Y, Lau KC, Ng CY
4655 - 4663	Collision Cross Sections for O + Ar+ Collisions in the Energy Range 0.03-500 eV Sycheva AA, Balint-Kurti GG, Palov AP
4664 - 4671	Promising Strategy To Improve Charge Separation in Organic Photovoltaics: Installing Permanent Dipoles in PCBM Analogues de Gier HD, Jahani F, Broer R, Hummelen JC, Havenith RWA
4672 - 4682	Dynamical Effects and Product Distributions in Simulated CN plus Methane Reactions Preston TJ, Hornung B, Pandit S, Harvey JN, Orr-Ewing AJ
4683 - 4692	Configuration-Space Sampling in Potential Energy Surface Fitting: A Space-Reduced Bond-Order Grid Approach Rampino S
4693 - 4701	Forming NCO- in Dense Molecular Clouds: Possible Gas-Phase Chemical Paths From Quantum Calculations Yurtsever E, Gianturco FA, Wester R
4702 - 4710	Pyrolysis of 3-Methoxypyridine. Detection and Characterization of the Pyrrolyl Radical by Threshold Photoelectron Spectroscopy Holzmeier F, Wagner I, Fischer I, Bodi A, Hemberger P
4711 - 4719	Imaging Proton Transfer and Dihalide Formation Pathways in Reactions of F- + CH3I Carrascosa E, Michaelsen T, Stei M, Bastian B, Meyer J, Mikosch J, Wester R
4720 - 4730	Biomolecule Analogues 2-Hydroxypyridine and 2-Pyridone Base Pairing on Ice Nanoparticles Rubovic P, Pysanenko A, Lengyel J, Nachtigallova D, Farnik M
4731 - 4741	State-to-State Dynamics of the Ne + HeH+ (v=0, j=0) -> NeH+(V', j') plus He Reaction Koner D, Barrios L, Gonzalez-Lezana T, Panda AN
4742 - 4748	Rotational and Isotopic Effects in the H-2 + OH+ -> H + H2O+ Reaction Song HW, Li AY, Guo H
4749 - 4757	Molecular Dynamics Simulations of Small Clusters and Liquid Hydrogen Sulfide at Different Thermodynamic Conditions Alberti M, Amat A, Aguilar A, Pirani F
4758 - 4769	Dehydrohalogenation and Dehydration Reactions of i-C3H7Br and i-C3H7OH by Sodium Ions Studied by Guided Ion Beam Techniques and Quantum Chemical Methods Lopez E, Lucas JM, de Andres J, Alberti M, Bofill JM, Aguilar A
4770 - 4777	Probing Scattering Resonances in (Ultra)Cold Inelastic NO-He Collisions Onvlee J, van der Avoird A, Groenenboom G, van de Meerakker SYT
4778 - 4788	Structure, Stability, and Electronic Properties of Dimethyl Sulfoxide and Dimethyl Formammide Clusters Containing Th4+ Montagna M, Jeanvoine Y, Spezia R, Bodo E
4789 - 4798	Unimolecular Decomposition Rate of the Criegee Intermediate (CH3)(2)COO Measured Directly with UV Absorption Spectroscopy Smith MC, Chao W, Takahashi K, Boering KA, Lin JJM
4799 - 4804	Rotational Mode Specificity in Cl + CH4(v(3)=1,ljNI >): Role of Reactant's Vibrational Angular Momentum Pan HL, Cheng Y, Liu KP
4805 - 4811	Electronic Spectra of Protonated Fluoranthene in a Neon Matrix and Gas Phase at 10 K Chakraborty A, Rice CA, Hardy FX, Fulara J, Maier JP
4812 - 4817	Isomerization Pathways of ONCNO: Unstable or Metastable? He FF, Gao SM, de Petris G, Rosi M, Ding YH
4818 - 4826	Production and Photodissociation of the Methyl Perthiyl Radical Cole-Filipiak NC, Shapero M, Haibach-Morris C, Neumark DM
4827 - 4837	Manifestations of Torsion-CH Stretch Coupling in the Infrared Spectrum of CH3OO Hsu KH, Huang YH, Lee YP, Huang M, Miller TA, McCoy AB
4838 - 4844	Low Temperature Rate Constants for the Reactions of O(D-1) with N-2, O-2, and Ar Grondin R, Loison JC, Hickson KM
4845 - 4852	Photochemical Behavior of Beryllium Complexes with Subporphyrazines and Subphthalocyanines Montero-Campillo MM, Lamsabhi A, Mo O, Yanez M
4853 - 4862	An Efficient Computational Approach for the Calculation of the Vibrational Density of States Aieta C, Gabas F, Ceotto M
4863 - 4871	Scattering Dynamics, Survival, and Dispersal of Dimethyl Methylphosphonate Interacting with the Surface of Multilayer Graphene Gibson KD, Sibener SJ
4872 - 4883	A Combined Experimental and Theoretical Study on the Formation of the 2-Methyl-1-silacycloprop-2-enylidene Molecule via the Crossed Beam Reactions of the Silylidyne Radical (SiH; (XII)-I-2) with Methylacetylene (CH3CCH; X(1)A(1)) and D4-Methylacetylene (CD3CCD; X(1)A(1)) Yang T, Dangi BB, Kaiser RI, Bertels LW, Head-Gordon M
4884 - 4892	Three-Dimensional Model for Electrospinning Processes in Controlled Gas Counterflow Lauricella M, Pisignano D, Succi S
4893 - 4900	Polaron Properties in Armchair Graphene Nanoribbons da Cunha WF, Acioli PH, Neto PHD, Gargano R, Silva GME
4901 - 4906	Impact of the Electron-Phonon Interactions on the Polaron Dynamics in Graphene Nanoribbons Abreu AVP, Teixeira JF, Fonseca ALD, Gargano R, Silva GME, Ribeiro LA
4907 - 4914	Controlling the Excited-State Dynamics of Nuclear Spin Isomers Using the Dynamic Stark Effect Waldl M, Oppel M, Gonzalez L
4915 - 4922	Stability Diagrams for Paul Ion Traps Driven by Two-Frequencies Possa GC, Roncaratti LF
4923 - 4927	Low-Temperature Seebeck Coefficients for Polaron-Driven Thermoelectric Effect in Organic Polymers Neto PHD, da Silva DA, Roncaratti LF, Acioli PH, Silva GME
4928 - 4938	Scar Functions, Barriers for Chemical Reactivity, and Vibrational Basis Sets Revuelta F, Vergini E, Benito RM, Borondo F
4939 - 4943	Rotational Study of Dimethyl Ether-Chlorotrifluoroethylene: Lone Pair center dot center dot center dot pi Interaction Links the Two Subunits Spada L, Gou Q, Geboes Y, Herrebout WA, Melandri S, Caminati W
4944 - 4950	Improving the Description of the Optical Properties of Carotenoids by Tuning the Long-Range Corrected Functionals Lima IT, Prado AD, Martins JBL, Neto PHD, Ceschin AM, da Cunha WF, da Silva DA
4951 - 4960	MP2 Study of Physisorption of Molecular Hydrogen onto Defective Nanotubes: Cooperative Effect in Stone-Wales Defects Lugo G, Cuesta IG, Marin J, de Meras AS
4961 - 4965	Effects of Solvent Dielectric Constant and Viscosity on Two Rotational Relaxation Paths of Excited 9-(Dicyanovinyl) Julolidine Yang SQ, Han KL
4966 - 4972	VUV Photodissociation Dynamics of Nitrous Oxide: The N(D-2(J=3/2,5/2)) and N(P-2(J=1/2,3/2)) Product Channels Yuan DF, Yu SR, Cheng WT, Xie T, Yang XM, Wang XG
4973 - 4987	Dissociation Pathways of the CH2CH2ONO Radical: NO2 + Ethene, NO plus Oxirane, and a Non-Intrinsic Reaction Coordinate HNO plus Vinoxy Pathway Scrape PG, Roberts TD, Lee SH, Butler LJ
4988 - 4993	Revisiting Adiabatic Switching for Initial Conditions in Quasi-Classical Trajectory Calculations: Application to CH4 Qu C, Bowman JM
4994 - 5005	The Role of pH in Modulating the Electronic State Properties of Minocycline Drug and Its Inclusion within Micellar Carriers Clementi C, Cesaretti A, Carlotti B, Elisei F
5006 - 5015	Ab Initio Characterization of the Electrostatic Complexes Formed by H-2 Molecule and Cr+, Mn+, Cu+, and Zn+ Cations Artiukhin DG, Bieske EJ, Buchachenko AA
5016 - 5022	Fluorescence Products from Terrylenediimide with Singlet Oxygen: Red, Green, and Near-Infrared Emission Zhao HM, Liu KH, Song D, Sua HM
5023 - 5031	Chlorine Para-Substitution of 1-Phenylethanol: Resonant Photoionization Spectroscopy and Quantum Chemical Calculations of Hydrated and Diastereomeric Complexes Rondino F, Satta M, Piccirillo S, Ciavardini A, Giardini A, Speranza M, Avaldi L, Paladini A
5032 - 5040	Hydrogen Recombination and Dimer Formation on Graphite from Ab Initio Molecular Dynamics Simulations Casolo S, Tantardini GF, Martinazzo R
5041 - 5052	Selective Generation of the Radical Cation Isomers [CH3CN](center dot+) and [CH2CNH](center dot+) via VUV Photoionization of Different Neutral Precursors and Their Reactivity with C2H4 Polasek M, Zins EL, Alcaraz C, Zabka J, Krizova V, Giacomozzi L, Tosi P, Ascenzi D
5053 - 5064	Probing Ionic Complexes of Ethylene and Acetylene with Vacuum-Ultraviolet Radiation Bandyopadhyay B, Stein T, Fang YG, Kostko O, White A, Head-Gordon M, Ahmed M
5065 - 5070	Evidence of DMSO-Induced Protein Aggregation in Cells Giugliarelli A, Urbanelli L, Ricci M, Paolantoni M, Emiliani C, Saccardi R, Mazzanti B, Lombardini L, Morresi A, Sassi P
5071 - 5082	Quantum Statistical Ensemble Resilient to Thermalization Coden M, Fresch B, Moro GJ
5083 - 5093	Testing the Palma-Clary Reduced Dimensionality Model Using Classical Mechanics on the CH4 + H -> CH3 + H-2 Reaction Vikar A, Nagy T, Lendvay G
5094 - 5098	Interactions between Carboxylic Acids and Heteroaromatics: A Rotational Study of Formic Acid-Pyridine Spada L, Gou Q, Giuliano BM, Caminati W
5099 - 5102	Photoisomerization of Vibrationally Hot Tetramethylethylene Produced by Ultrafast Internal Conversion from the Excited State Sato M, Adachi S, Suzuki T
5103 - 5114	Roaming Under the Microscope: Trajectory Study of Formaldehyde Dissociation Houston PL, Conte R, Bowman JM
5115 - 5124	Photoactivity of Molecule-TiO2 Clusters with Time-Dependent Density-Functional Theory Luppi E, Urdaneta I, Calatayud M
5125 - 5135	A Dynamics Investigation of the C + CH+ -> C-2(+) + H Reaction on an ab Initio Bond-Order-Like Potential Pacifici L, Pastore M, Garcia E, Lagana A, Rampino S
5136 - 5144	XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3 Pagliai M, Cammi R, Cardini G, Schettino V
5145 - 5154	Toward Understanding the Roaming Mechanism in H plus MgH -> Mg plus HH Reaction Mauguiere FAL, Collins P, Stamatiadis S, Li A, Ezra GS, Farantos SC, Kramer ZC, Carpenter BK, Wiggins S, Guo H
5155 - 5162	Rovibrationally Excited Molecules on the Verge of a Triple Breakdown: Molecular and Roaming Mechanisms in the Photodecomposition of Methyl Formate Lombardi A, Palazzetti F, Aquilanti V, Li HK, Tsai PY, Kasai T, Lin KC
5163 - 5168	Effects of Fluorine Substitution on the Microsolvation of Aromatic Azines: The Microwave Spectrum of 3-Fluoropyridine-Water Calabrese C, Gou Q, Spada L, Maris A, Caminati W, Melandri S
5169 - 5174	Measurements of Ionization Cross Sections by Molecular Beam Experiments: Information Content on the Imaginary Part of the Optical Potential Falcinelli S, Rosi M, Pirani F, Stranges D, Vecchiocattivi F
5175 - 5186	Activation and Reactivity of a Bispidine Analogue of Cisplatin: A Theoretical Investigation Graziani V, Coletti C, Marrone A, Re N
5187 - 5196	Chemical Dynamics Simulations of Intermolecular Energy Transfer: Azulene + N-2 Collisions Kim H, Paul AK, Pratihar S, Hase WL
5197 - 5207	Interaction of O-2 with CH4, CF4, and CCl4 by Molecular Beam Scattering Experiments and Theoretical Calculations Cappelletti D, Aquilanti V, Bartocci A, Nunzi F, Tarantelli F, Belpassi L, Pirani F
5208 - 5219	Enhanced Flexibility of the O-2 + N-2 Interaction and Its Effect on Collisional Vibrational Energy Exchange Garcia E, Lagana A, Pirani F, Bartolomei M, Cacciatore M, Kumosov A
5220 - 5229	A Study of H2O2 with Threshold Photoelectron Spectroscopy (TPES) and Electronic Structure Calculations: Redetermination of the First Adiabatic Ionization Energy (AIE) Schio L, Alagia M, Dias AA, Falcinelli S, Zhaunerchyk V, Lee EPF, Mok DKW, Dyke JM, Stranges S
5230 - 5238	The Spin-Partitioned Total-Position Spread Tensor: An Application To Diatomic Molecules Brea O, El Khatib M, Bendazzoli GL, Evangelisti S, Leininger T, Angeli C
5239 - 5247	pi Activation of Alkynes in Homogeneous and Heterogeneous Gold Catalysis Bistoni G, Belanzoni P, Belpassi L, Tarantelli F
5248 - 5256	Ultraviolet Photodissociation Dynamics of the 1-Propenyl Radical Lucas M, Song Y, Zhang JS, Brazier C, Houston PL, Bowman JM
5257 - 5263	Structural and Energetic Characterization of Prebiotic Molecules: The Case Study of Formamide and Its Dimer Alessandrini S, Puzzarini C
5264 - 5273	Analysis of the Pressure and Temperature Dependence of the Complex-Forming Bimolecular Reaction CH3OCH3 + Fe+ Ard SG, Johnson RS, Martinez O, Shuman NS, Guo H, Troe J, Viggiano A
5274 - 5281	S(D-1) + ortho-D-2 Reaction Dynamics at Low Collision Energies: Complementary Crossed Molecular Beam Experiments and Theoretical Investigations Lara M, Chefdeville S, Larregaray P, Bonnet L, Launay JM, Costes M, Naulin C, Bergeat A
5282 - 5287	Analysis of Partition Functions for Metallocenes: Ferrocene, Ruthenocene, and Osmocene da Cunha TF, Calderini D, Skouteris D
5288 - 5299	Benchmark Quantum Mechanical Calculations of Vibrationally Resolved Cross Sections and Rate Constants on ab Initio Potential Energy Surfaces for the F plus HD Reaction: Comparisons with Experiments De Fazio D, Cavalli S, Aquilanti V
5300 - 5306	Improving the Biodesulfurization of Crude Oil and Derivatives: A QM/MM Investigation of the Catalytic Mechanism of NADH-FMN Oxidoreductase (DszD) Sousa SF, Sousa JFM, Barbosa ACC, Ferreira CE, Neves RPP, Ribeiro AJM, Fernandes PA, Ramos MJ
5307 - 5314	Resonance Raman Spectra of o-Safranin Dye, Free and Adsorbed on Silver Nanoparticles: Experiment and Density Functional Theory Calculation Ricci M, Platania E, Lofrumento C, Castellucci EM, Becucci M
5315 - 5324	Interactions of Hydrogen Molecules with Halogen-Containing Diatomics from Ab Initio Calculations: Spherical-Harmonics Representation and Characterization of the Intermolecular Potentials Albernaz AF, Aquilanti V, Barreto PRP, Caglioti C, Cruz ACPS, Grossi G, Lombardi A, Palazzetti F
5325 - 5336	Ionization and Fragmentation of DCOOD Induced by Synchrotron Radiation at the Oxygen 1s Edge: The Role of Dimer Formation Arruda MS, Medina A, Sousa JN, Mendes LAV, Marinho RRT, Prudente FV
5337 - 5347	Is the Reaction of C3N- with C2H2 a Possible Process for Chain Elongation in Titan's Ionosphere? Linden F, Alcaraz C, Ascenzi D, Guillemin JC, Koch L, Lopes A, Polasek M, Romanzin C, Zabka J, Zymak I, Geppert WD
5348 - 5359	Dynamics of the O-Atom Exchange Reaction O-16(P-3)+(OO)-O-18-O-18((3)Sigma(-)(g)) -> (OO)-O-6-O-18((3)Sigma(-)(g))+O-18(P-3) at Hyperthermal Energies Lahankar SA, Zhang JM, Minton TK, Guo H, Lendvay G
5360 - 5369	Multidirectional Angular Electronic Flux during Adiabatic Attosecond Charge Migration in Excited Benzene Hermann G, Liu CM, Manz J, Paulus B, Perez-Torres JF, Pohl V, Tremblay JC
5370 - 5379	Examination of the Feynman-Hibbs Approach in the Study of Ne-N-Coronene Clusters at Low Temperatures Rodriguez-Cantano R, de Tudela RP, Bartolomei M, Hernandez MI, Campos-Martinez J, Gonzalez-Lezana T, Villarreal P, Hernandez-Rojas J, Breton J
5380 - 5388	Modeling the Emission Spectra of Organic Molecules: A Competition between Franck-Condon and Nuclear Ensemble Methods de Sousa LE, Ribeiro LA, Fonseca ALD, da Silva DA
5389 - 5398	Hexapole-Oriented Asymmetric-Top Molecules and Their Stereodirectional Photodissociation Dynamics Nakamura M, Yang S, Tsai PY, Kasai T, Lin KC, Che DC, Lombardi A, Palazzetti F, Aquilanti V
5399 - 5407	Rotationally Resolved Vacuum Ultraviolet Resonance-Enhanced Multiphoton Ionization (VUV REMPI) of Acetylene via the (G)over-tilde Rydberg State Schmidt-May AF, Grutter M, Neugebohren J, Kitsopoulos TN, Wodtke AM, Harding DJ
5408 - 5417	Stereodirectional Origin of anti-Arrhenius Kinetics for a Tetraatomic Hydrogen Exchange Reaction: Born-Oppenheimer Molecular Dynamics for OH plus HBr Coutinho ND, Aquilanti V, Silva VHC, Camargo AJ, Mundim KC, de Oliveira HCB