publication venue for
- Foreword for the Festschrift on the occasion of the 65th birthday of Professor Pratim Kumar Chattaraj. 143. 2024
- Something for nothing: improved solvation free energy prediction with $${\Delta }$$-learning. 142. 2023
- Ranking the energy minima of the 20 natural amino acids using conceptual tools. 141. 2022
- Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle. 140. 2021
- Study of organic reactions using chemical reactivity descriptors derived through a temperature-dependent approach. 139. 2020
- Conceptual density functional theory: status, prospects, issues. 139. 2020
- The “|Δμ| big is good” rule, the maximum hardness, and minimum electrophilicity principles. 138. 2019
- Dipolar cycloadditions and the “|Δμ| big is good” rule: a computational study. 137. 2018
- Time-independent density functional theory for degenerate excited states of Coulomb systems. 137. 2018
- A simple algorithm for the Kohn–Sham inversion problem applicable to general target densities. 137. 2018
- The HSAB principle from a finite-temperature grand-canonical perspective. 136. 2017
- Two-point weighted density approximations for the kinetic energy density functional. 136. 2017
- Fuzzy atoms in molecules from Bregman divergences. 136. 2017
- Hirshfeld partitioning from non-extensive entropies. 136. 2017
- The local response of global descriptors. 136. 2017
- Functional constructions with specified functional derivatives. 135. 2016
- Smooth models for the Coulomb potential. 135. 2016
- Systematic treatment of spin-reactivity indicators in conceptual density functional theory. 135:1-18. 2016
- Average electronic energy is the central quantity in conceptual chemical reactivity theory. 135. 2016
- Charge transfer and chemical potential in 1,3-dipolar cycloadditions. 135. 2016
- Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods. 135. 2016
- Dissecting the bond-formation process of d 10-metal–ethene complexes with multireference approaches. 134. 2015
- Shift equations iteration solution to n-level close coupled equations, and the two-level nonadiabatic tunneling problem revisited. 119:383-405. 2008
- On the electronegativity nonlocality paradox. 118:371-381. 2007
- Computing the Fukui function from ab initio quantum chemistry: approaches based on the extended Koopmans’ theorem. 117:371-381. 2007
- Information Theory, the Shape Function, and the Hirshfeld Atom. 115:370-378. 2006
- Density bifunctional theory using the mass density and the charge density. 115:253-256. 2006
- Generalized Christoffel?Darboux formulae and the frontier Kohn?Sham molecular orbitals. 110:267-275. 2003
- Strategies for computing chemical reactivity indices. 106:271-279. 2001
- Perspective on "Density functional approach to the frontier-electron theory of chemical reactivity". 103:353-360. 2000
- Application of second-order SCF perturbation theory to the calculation of mixed-frequency hyperpolarizabilities from time-dependent Hartree-Fock theory. 53:121-128. 1979
- Application of SCF perturbation theory to the study of tetrahedrally bonded valence crystals. 50:39-48. 1978
- Application of SCF perturbation theory to molecular calculations. 42:67-75. 1976
- Non-empirical molecular orbital theory of the electronic structure of molecular crystals. 37:1-16. 1975
- Self consistent field perturbation theory for Frenkel and charge transfer states of hydrogen bonded crystals. 35:203-216. 1974