Journal of Physical Chemistry A
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Overview
publication venue for
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Assessing the Accuracy of New Geminal-Based Approaches
2014
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The Structure of the 2-Norbornyl Cation: The π-Complex and Beyond,
2000
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OH Radical Oxidation of Organosulfates in the Atmospheric Aqueous Phase..
128:9462-9475.
2024
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Flexible Ansatz for N-Body Perturbation Theory.
128:3458-3467.
2024
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Some Recent Advances in Density-Based Reactivity Theory.
128:1183-1196.
2024
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Early-Career and Emerging Researchers in Physical Chemistry Volume 2.
127:8967-8970.
2023
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Computational Framework Combining Quantum Mechanics, Molecular Dynamics, and Deep Neural Networks to Evaluate the Intrinsic Properties of Materials.
127:6603-6613.
2023
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Dynamics of a Molecular Rotor Exhibiting Local Directional Rotational Preference within Each Enantiomer.
125:2061-2068.
2021
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CRAHCN-O: A Consistent Reduced Atmospheric Hybrid Chemical Network Oxygen Extension for Hydrogen Cyanide and Formaldehyde Chemistry in CO2-, N2-, H2O-, CH4-, and H2-Dominated Atmospheres.
124:8594-8606.
2020
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Temperature-Dependent Approach to Electronic Charge Transfer.
124:5465-5473.
2020
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Understanding Chemical Selectivity through Well Selected Excited States.
124:633-641.
2020
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The JPC Periodic Table.
123:5837-5848.
2019
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A Consistent Reduced Network for HCN Chemistry in Early Earth and Titan Atmospheres: Quantum Calculations of Reaction Rate Coefficients.
123:1861-1873.
2019
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Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes.
122:4219-4245.
2018
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Finite Field Method for Nonlinear Optical Property Prediction Using Rational Function Approximants.
121:5313-5323.
2017
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Substituent Effects on Dynamics at Conical Intersections: Cycloheptatrienes.
117:10239-10247.
2013
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Insights into the Mechanism of an SN2 Reaction from the Reaction Force and the Reaction Electronic Flux.
116:10015-10026.
2012
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Quantum Theory of Atoms in Molecules: Results for the SR-ZORA Hamiltonian.
115:13001-13006.
2011
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View of Lone Electron Pairs and Their Role in Structural Chemistry.
115:12638-12645.
2011
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Use of the Dual Potential to Rationalize the Occurrence of Some DNA Lesions (Pyrimidic Dimers).
115:8032-8040.
2011
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The Fukui Potential and the Capacity of Charge and the Global Hardness of Atoms.
115:2325-2331.
2011
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Practical Calculation of Molecular Acidity with the Aid of a Reference Molecule.
115:1293-1304.
2011
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How Ambiguous Is the Local Kinetic Energy?†.
114:8884-8895.
2010
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Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential.
113:8660-8667.
2009
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Cyclopolymerization Reactions of Diallyl Monomers: Exploring Electronic and Steric Effects Using DFT Reactivity Indices.
113:8704-8711.
2009
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A Quantitative Scale for the Extent of Conjugation of Substituted Olefines.
113:7953-7962.
2009
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QTAIM Study on the Degenerate Cope Rearrangements of 1,5-Hexadiene and Semibullvalene.
113:3254-3265.
2009
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Bond-Valence Constraints on Liquid Water Structure.
113:1847-1857.
2009
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35Cl Solid-State NMR of Halide Ionic Liquids at Ultrahigh Fields.
112:12527-12529.
2008
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Quantitative Scale for the Extent of Conjugation of Carbonyl Groups: “Carbonylicity” Percentage as a Chemical Driving Force.
112:9153-9165.
2008
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High Level ab Initio Exploration on the Conversion of Carbon Dioxide into Oxazolidinones: The Mechanism and Regioselectivity.
112:6708-6714.
2008
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Photofragmentation of closo-Carboranes Part 1: Energetics of Decomposition.
112:3311-3318.
2008
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A Quantitative Scale for the Extent of Conjugation of the Amide Bond. Amidity Percentage as a Chemical Driving Force.
111:13245-13254.
2007
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Removing Electrons Can Increase the Electron Density: A Computational Study of Negative Fukui Functions.
111:10017-10019.
2007
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Effect of Hexafluorobenzene on the Photophysics of Pyrene.
111:4884-4889.
2007
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Correlation Effects in EOM-CCSD for the Excited States: Evaluated by AIM Localization Index (LI) and Delocalization Index (DI).
111:3592-3601.
2007
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Protonolysis of the Hg−C Bond of Chloromethylmercury and Dimethylmercury. A DFT and QTAIM Study.
110:9451-9458.
2006
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Analysis of Electron Paramagnetic Resonance Spectra with Very Large Quadrupole Couplings.
110:7984-7984.
2006
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Displacement of Cu(II) by Ag(I) in Solvated Metal Sulfides. A DFT and AIM Computational Study.
110:273-280.
2006
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Inner Shell Excitation Spectroscopy of Biphenyl and Substituted Biphenyls: Probing Ring−Ring Delocalization.
109:10886-10896.
2005
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Measurement of NMR Cross-Polarization (CP) Rate Constants in the Slow CP Regime: Relevance to Structure Determinations of Zeolite−Sorbate and Other Complexes by CP Magic-Angle Spinning NMR.
109:6187-6192.
2005
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Characterization of the Conformational Probability of N-Acetyl-Phenylalanyl-NH2by RHF, DFT, and MP2 Computation and AIM Analyses, Confirmed by Jet-Cooled Infrared Data.
109:5289-5302.
2005
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The Gas-Phase Dipeptide Analogue Acetyl-phenylalanyl-amide: A Model for the Study of Side Chain/Backbone Interactions in Proteins.
109:5281-5288.
2005
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What Is an Atom in a Molecule?.
109:3957-3959.
2005
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Density Functional Theory and QT Atoms-in-Molecules Study on the Hydration of Cu(I) and Ag(I) Ions and Sulfides.
109:1548-1558.
2005
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First Principle Computational Study on the Full Conformational Space of l-Proline Diamides.
109:2660-2679.
2005
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An Example Where Orbital Relaxation Is an Important Contribution to the Fukui Function.
109:1146-1151.
2005
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Flexibility of “Polyunsaturated Fatty Acid Chains” and Peptide Backbones: A Comparative ab Initio Study.
109:520-533.
2005
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Creating Three Pentacoordinated Carbons in a Six-Membered Ring. An Atoms-in-Molecules and Electron-Localization Function Study on the Trishomocyclopropenyl Cation and Phosphorus, Sulfur, Arsenic, and Selenium Analogues.
107:9434-9446.
2003
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An ab Initio and AIM Study on the Molecular Structure and Stability of Small CuxSy-Clusters.
107:8949-8954.
2003
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Inner-Shell Excitation Spectroscopy of Fused-Ring Aromatic Molecules by Electron Energy Loss and X-ray Raman Techniques.
107:8512-8520.
2003
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Inner-Shell Excitation Spectroscopy of the Peptide Bond: Comparison of the C 1s, N 1s, and O 1s Spectra of Glycine, Glycyl-Glycine, and Glycyl-Glycyl-Glycine.
107:6144-6159.
2003
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Phase Transitions of Malonic and Oxalic Acid Aerosols.
107:6594-6602.
2003
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Atoms in Molecules Computational Study on the Molecular Structure of (Cu2S)nClusters.
107:2890-2897.
2003
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Analysis of Electron Paramagnetic Resonance Spectra with Very Large Quadrupole Couplings.
106:12214-12220.
2002
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Density Functional Molecular Study on the Full Conformational Space of theS-4-(2-Hydroxypropoxy)carbazol Fragment of Carvedilol (1-(9H−Carbazol-4-yloxy)-3- [2-(2-methoxyphenoxy)ethylamino]-2-propanol) in Vacuum and in Different Solvent Media.
106:10423-10436.
2002
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Fragmentation Reactions of a2 Ions Derived From Deprotonated DipeptidesA Synergy Between Experiment and Theory.
106:9695-9704.
2002
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Exploration of the Four-Dimensional-Conformational Potential Energy Hypersurface of N-Acetyl-l-aspartic Acid N‘-Methylamide with Its Internally Hydrogen Bonded Side-Chain Orientation.
106:6999-7009.
2002
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Representing Potential Energy Functions by Expansions in Orthogonal Polynomials. Generalized SPF Potentials.
106:5060-5062.
2002
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Innershell Absorption Spectroscopy of Amino Acids.
106:3153-3168.
2002
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An Atoms in Molecules and Electron Localization Function Computational Study on the Molecular Structure of the 6-Tricyclo[3.2.1.02,4]octyl Cation.
105:11515-11523.
2001
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An Electron Localization Function (ELF) Study of the 2-Norbornyl Cation.
104:11601-11605.
2000
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A Theoretical Perspective on the Bond Length Rule of Grochala, Albrecht, and Hoffmann.
104:2211-2220.
2000
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Clustering of Charged Adsorbates: Scanning Tunneling Microscopy Observations of Chlorine on Gallium-Rich GaAs(001)-c(8×2).
103:10364-10368.
1999
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Determination of the Structure of the 1,2,4,7-anti-Tetramethyl-2-norbornyl Cation: An AIM Study.
103:6599-6602.
1999
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G2 Theory and Experiment in Concert: Enthalpy of Formation of CH3O−CO+ and Its Isomers Revisited.
103:1426-1431.
1999
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G2 Theory and Experiment in Concert: Enthalpy of Formation of CH3O-C=O+ and Its Isomers Revisited.
103:1426-1431.
1999
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Dissociation of Ionized 1,2-Ethanediol and 1,2-Propanediol: Proton-Transport Catalysis with Electron Transfer.
102:2976-2980.
1998
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Effect of Methyl Substitution on the Thermochemistry of Ketene.
101:5958-5961.
1997
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Tribute to Paul Geerlings
2020
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