The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory
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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
Dynamics of a Molecular Rotor Exhibiting Local Directional Rotational Preference within Each Enantiomer .
125:2061-2068.
2021
CRAHCN-O: A Consistent Reduced Atmospheric Hybrid Chemical Network Oxygen Extension for Hydrogen Cyanide and Formaldehyde Chemistry in CO2 -, N2 -, H2 O-, CH4 -, and H2 -Dominated Atmospheres .
124:8594-8606.
2020
Temperature-Dependent Approach to Electronic Charge Transfer .
124:5465-5473.
2020
Understanding Chemical Selectivity through Well Selected Excited States .
124:633-641.
2020
The JPC Periodic Table .
123:5837-5848.
2019
A Consistent Reduced Network for HCN Chemistry in Early Earth and Titan Atmospheres: Quantum Calculations of Reaction Rate Coefficients .
123:1861-1873.
2019
Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes .
122:4219-4245.
2018
Finite Field Method for Nonlinear Optical Property Prediction Using Rational Function Approximants .
121:5313-5323.
2017
Substituent Effects on Dynamics at Conical Intersections: Cycloheptatrienes .
117:10239-10247.
2013
Insights into the Mechanism of an SN 2 Reaction from the Reaction Force and the Reaction Electronic Flux .
116:10015-10026.
2012
Quantum Theory of Atoms in Molecules: Results for the SR-ZORA Hamiltonian .
115:13001-13006.
2011
View of Lone Electron Pairs and Their Role in Structural Chemistry .
115:12638-12645.
2011
Use of the Dual Potential to Rationalize the Occurrence of Some DNA Lesions (Pyrimidic Dimers) .
115:8032-8040.
2011
The Fukui Potential and the Capacity of Charge and the Global Hardness of Atoms .
115:2325-2331.
2011
Practical Calculation of Molecular Acidity with the Aid of a Reference Molecule .
115:1293-1304.
2011
How Ambiguous Is the Local Kinetic Energy?† .
114:8884-8895.
2010
Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential .
113:8660-8667.
2009
Cyclopolymerization Reactions of Diallyl Monomers: Exploring Electronic and Steric Effects Using DFT Reactivity Indices .
113:8704-8711.
2009
A Quantitative Scale for the Extent of Conjugation of Substituted Olefines .
113:7953-7962.
2009
QTAIM Study on the Degenerate Cope Rearrangements of 1,5-Hexadiene and Semibullvalene .
113:3254-3265.
2009
Bond-Valence Constraints on Liquid Water Structure .
113:1847-1857.
2009
35 Cl Solid-State NMR of Halide Ionic Liquids at Ultrahigh Fields2008
Quantitative Scale for the Extent of Conjugation of Carbonyl Groups: “Carbonylicity” Percentage as a Chemical Driving Force .
112:9153-9165.
2008
High Level ab Initio Exploration on the Conversion of Carbon Dioxide into Oxazolidinones: The Mechanism and Regioselectivity .
112:6708-6714.
2008
Photofragmentation of closo -Carboranes Part 1: Energetics of Decomposition .
112:3311-3318.
2008
A Quantitative Scale for the Extent of Conjugation of the Amide Bond. Amidity Percentage as a Chemical Driving Force .
111:13245-13254.
2007
Removing Electrons Can Increase the Electron Density: A Computational Study of Negative Fukui Functions .
111:10017-10019.
2007
Effect of Hexafluorobenzene on the Photophysics of Pyrene .
111:4884-4889.
2007
Correlation Effects in EOM-CCSD for the Excited States: Evaluated by AIM Localization Index (LI) and Delocalization Index (DI) .
111:3592-3601.
2007
Protonolysis of the Hg−C Bond of Chloromethylmercury and Dimethylmercury. A DFT and QTAIM Study .
110:9451-9458.
2006
Analysis of Electron Paramagnetic Resonance Spectra with Very Large Quadrupole Couplings .
110:7984-7984.
2006
Displacement of Cu(II) by Ag(I) in Solvated Metal Sulfides. A DFT and AIM Computational Study .
110:273-280.
2006
Inner Shell Excitation Spectroscopy of Biphenyl and Substituted Biphenyls: Probing Ring−Ring Delocalization .
109:10886-10896.
2005
Chemical Exchange Reaction of Glycinatocopper(II) Complex in Water: A Theoretical Study .
109:10403-10409.
2005
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
Characterization of the Conformational Probability of N-Acetyl-Phenylalanyl-NH2 by RHF, DFT, and MP2 Computation and AIM Analyses, Confirmed by Jet-Cooled Infrared Data .
109:5289-5302.
2005
The Gas-Phase Dipeptide Analogue Acetyl-phenylalanyl-amide: A Model for the Study of Side Chain/Backbone Interactions in Proteins .
109:5281-5288.
2005
What Is an Atom in a Molecule? .
109:3957-3959.
2005
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
First Principle Computational Study on the Full Conformational Space of l -Proline Diamides .
109:2660-2679.
2005
An Example Where Orbital Relaxation Is an Important Contribution to the Fukui Function .
109:1146-1151.
2005
Flexibility of “Polyunsaturated Fatty Acid Chains” and Peptide Backbones: A Comparative ab Initio Study .
109:520-533.
2005
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
An ab Initio and AIM Study on the Molecular Structure and Stability of Small Cux y - Clusters .
107:8949-8954.
2003
Inner-Shell Excitation Spectroscopy of Fused-Ring Aromatic Molecules by Electron Energy Loss and X-ray Raman Techniques .
107:8512-8520.
2003
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
Phase Transitions of Malonic and Oxalic Acid Aerosols .
107:6594-6602.
2003
Atoms in Molecules Computational Study on the Molecular Structure of (Cu2 S)n .
107:2890-2897.
2003
Kinetics and Mechanism of the Addition of Aliphatic Amines to Transient Silenes .
107:1517-1524.
2003
Analysis of Electron Paramagnetic Resonance Spectra with Very Large Quadrupole Couplings .
106:12214-12220.
2002
Density Functional Molecular Study on the Full Conformational Space of the S -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
Fragmentation Reactions of a2 Ions Derived From Deprotonated DipeptidesA Synergy Between Experiment and Theory .
106:9695-9704.
2002
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
Representing Potential Energy Functions by Expansions in Orthogonal Polynomials. Generalized SPF Potentials .
106:5060-5062.
2002
Innershell Absorption Spectroscopy of Amino Acids .
106:3153-3168.
2002
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
Mechanism of the Major Orientation Polarization in Alcohols, and the Effects of Steric Hindrance-, and Dilution-Induced Decrease on H-Bonding .
105:5061-5070.
2001
An Electron Localization Function (ELF) Study of the 2-Norbornyl Cation .
104:11601-11605.
2000
A Theoretical Perspective on the Bond Length Rule of Grochala, Albrecht, and Hoffmann .
104:2211-2220.
2000
Clustering of Charged Adsorbates: Scanning Tunneling Microscopy Observations of Chlorine on Gallium-Rich GaAs(001)-c (8×2) .
103:10364-10368.
1999
Determination of the Structure of the 1,2,4,7-a nti -Tetramethyl-2-norbornyl Cation: An AIM Study .
103:6599-6602.
1999
G2 Theory and Experiment in Concert: Enthalpy of Formation of CH3 O−CO+ and Its Isomers Revisited .
103:1426-1431.
1999
G2 Theory and Experiment in Concert: Enthalpy of Formation of CH3 O-C=O+ and Its Isomers Revisited .
103:1426-1431.
1999
Dissociation of Ionized 1,2-Ethanediol and 1,2-Propanediol: Proton-Transport Catalysis with Electron Transfer .
102:2976-2980.
1998
Effect of Methyl Substitution on the Thermochemistry of Ketene .
101:5958-5961.
1997
Tribute to Paul Geerlings .
124:5061-5062.
2020
Assessing the Accuracy of New Geminal-Based Approaches
2014
The Structure of the 2-Norbornyl Cation: The π-Complex and Beyond,
2000
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