publication venue for
- Temperature‐dependent approach to chemical reactivity concepts in density functional theory. 119:e25797-e25797. 2019
- Global and local reactivity descriptors based on quadratic and linear energy models for α ,β -unsaturated organic compounds. 118:e25706-e25706. 2018
- Interpolating Hamiltonians in chemical compound space. 117:e25384-e25384. 2017
- The exact Fermi potential yielding the Hartree-Fock electron density from orbital-free density functional theory. 117:e25364-e25364. 2017
- Alternative Ornstein-Zernike models from the homogeneous electron liquid for density functional theory calculations. 116:852-861. 2016
- Quantum topological resolution of catalyst proficiency. 115:875-883. 2015
- Balancing the atomic waistline: Isodensity-based scrf radii for main-group elements and transition metals. 113:975-984. 2013
- Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition?. 109:1790-1806. 2009
- Necessary conditions for theN-representability of pair distribution functions. 106:1487-1498. 2006
- Thinking inside the box: Novel linear scaling algorithm for Coulomb potential evaluation. 106:787-794. 2006
- Sufficient condition for monotonic electron density decay in many-electron systems. 95:877-881. 2003
- Local kinetic energy and local temperature in the density-functional theory of electronic structure. 90:309-326. 2002
- Toward a computed peptide structure database: The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database. 90:933-968. 2002
- Analysis of density functionals and their density tails in H2. 69:541-550. 1998
- Relationship between spatial structure and pharmacological activity of a series of ?-adrenomimetics. 16:517-525. 1979
- Coordinate scaling of the kinetic energy in pair density functional theory: A Legendre transform approach 2009
- Perturbative perspectives on the chemical reaction prediction problem 2005
- Enzymatic transition states and inhibitor design from principles of classical and quantum chemistry 1996