Related references
Note: Only part of the references are listed.Reaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction
Pablo Jaque et al.
CHEMICAL PHYSICS LETTERS (2008)
Conceptual DFT: the chemical relevance of higher response functions
P. Geerlings et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
N-derivative of Shannon entropy of shape function for atoms
KD Sen et al.
CHEMICAL PHYSICS LETTERS (2005)
What is an atom in a molecule?
RG Parr et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
On the mechanism of hydrogen transfer in the HSCH(O) ⇆ (S)CHOH and HSNO ⇆ SNOH reactions
S Gutiérrrez-Oliva et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Perturbative perspectives on the chemical reaction prediction problem
PW Ayers et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
Quantum Similarity of atoms: a numerical Hartree-Fock and information theory approach
A Borgoo et al.
CHEMICAL PHYSICS LETTERS (2004)
On the importance of the density per particle (shape function) in the density functional theory
F De Proft et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Towards understanding the molecular internal rotations and vibrations and chemical reactions through the profiles of reactivity and selectivity indices:: an ab initio SCF and DFT study
PK Chattaraj et al.
MOLECULAR PHYSICS (2003)
Conceptual density functional theory
P Geerlings et al.
CHEMICAL REVIEWS (2003)
Assessment of density functional theory for model SN2 reactions:: CH3X+F- (X = F, Cl, CN, OH, SH, NH2, PH2)
JM Gonzales et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Information theory thermodynamics of molecules and their Hirshfeld fragments
RF Nalewajski et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Information theory, atoms in molecules, and molecular similarity
RF Nalewajski et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2000)
Systematic study of the parameters determining stockholder charges
B Rousseau et al.
CHEMICAL PHYSICS LETTERS (2000)
Density per particle as a descriptor of Coulombic systems
PW Ayers
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2000)