publication venue for
- Energetic Information from Information-Theoretic Approach in Density Functional Theory as Quantitative Measures of Physicochemical Properties. 20:6049-6061. 2024
- Spin-Polarized Conceptual Density Functional Theory from the Convex Hull. 20:4616-4628. 2024
- Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates. 20:2655-2665. 2024
- Accurate and Efficient Prediction of Post-Hartree–Fock Polarizabilities of Condensed-Phase Systems. 19:6461-6470. 2023
- Synthesis of Hidden Subgroup Quantum Algorithms and Quantum Chemical Dynamics. 19:6082-6092. 2023
- Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules. 19:3223-3236. 2023
- Mapping Quantum Chemical Dynamics Problems to Spin-Lattice Simulators. 17:6713-6732. 2021
- ReaxFF Molecular Dynamics Simulation for the Graphitization of Amorphous Carbon: A Parametric Study. 14:2322-2331. 2018
- Thermodynamic Justification for the Parabolic Model for Reactivity Indicators with Respect to Electron Number and a Rigorous Definition for the Electrophilicity: The Essential Role Played by the Electronic Entropy. 14:597-606. 2018
- When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory. 12:5777-5787. 2016
- Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development. 12:3894-3912. 2016
- Linearized Coupled Cluster Correction on the Antisymmetric Product of 1-Reference Orbital Geminals. 11:5252-5261. 2015
- Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function. 10:4873-4882. 2014
- How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States. 10:202-210. 2014
- Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States. 9:4779-4788. 2013
- Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics. 9:2221-2225. 2013
- A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals. 9:1394-1401. 2013
- Symmetric Nonlocal Weighted Density Approximations from the Exchange-Correlation Hole of the Uniform Electron Gas. 8:4081-4093. 2012
- Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds. 8:554-562. 2012
- The Significance of Parameters in Charge Equilibration Models. 7:1750-1764. 2011
- Computing Second-Order Functional Derivatives with Respect to the External Potential. 6:3671-3680. 2010
- Dual Grid Methods for Finding the Reaction Path on Reduced Potential Energy Surfaces. 6:1490-1497. 2010
- Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential. 5:2274-2283. 2009
- Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor. 4:1065-1072. 2008
- Initial Hardness Response and Hardness Profiles in the Study of Woodward–Hoffmann Rules for Electrocyclizations. 4:595-602. 2008
- 7-Norbornyl Cation Fact or Fiction? A QTAIM-DI-VISAB Computational Study. 3:2258-2267. 2007
- The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data. 3:1420-1434. 2007
- Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge- nor Frontier-Orbital-Controlled. 1. Theory and Derivation of a General-Purpose Reactivity Indicator. 3:358-374. 2007
- Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge- nor Frontier-Orbital-Controlled. 2. Application to Molecules Where Frontier Molecular Orbital Theory Fails. 3:375-389. 2007
- A QTAIM and Electron Delocalization Computational Study oftert-Butylmethylene, Trimethylsilylmethylene, and Trimethylgermylmethylene. A New Method for Unambiguously Characterizing the Bonding between Pairs of Atoms in Reaction Intermediates. 2:75-80. 2006