publication venue for
- 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
- Temperature‐dependent approach to chemical reactivity concepts in density functional theory. 119. 2019
- Global and local reactivity descriptors based on quadratic and linear energy models for α,β‐unsaturated organic compounds. 118. 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. 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 the N‐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
- C28 (D2): Fullerene growth mechanism. 84:642-648. 2001
- Analysis of density functionals and their density tails in H2. 69:541-550. 1998
- Analysis of density functionals and their density tails in H2. 69:541-550. 1998
- Collinear collision of an atom with a homonuclear diatomic molecule. 16:1249-1263. 1979
- Relationship between spatial structure and pharmacological activity of a series of β‐adrenomimetics. 16:517-525. 1979