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Results: 1-12 |
Results: 12
Protonation energies and the Laplacian of the electron density: A criticalexamination
Authors: Popelier, PLA Smith, PJ
Citation: Pla. Popelier et Pj. Smith, Protonation energies and the Laplacian of the electron density: A criticalexamination, PHYS CHEM P, 3(19), 2001, pp. 4208-4212
A fast algorithm to compute atomic charges based on the topology of the electron density
Authors: Popelier, PLA
Citation: Pla. Popelier, A fast algorithm to compute atomic charges based on the topology of the electron density, THEOR CH AC, 105(4-5), 2001, pp. 393-399
Convergence of the electrostatic interaction based on topological atoms
Authors: Popelier, PLA Joubert, L Kosov, DS
Citation: Pla. Popelier et al., Convergence of the electrostatic interaction based on topological atoms, J PHYS CH A, 105(35), 2001, pp. 8254-8261
On the full topology of the Laplacian of the electron density II: Umbrellainversion of the ammonia molecule
Authors: Malcolm, NOJ Popelier, PLA
Citation: Noj. Malcolm et Pla. Popelier, On the full topology of the Laplacian of the electron density II: Umbrellainversion of the ammonia molecule, J PHYS CH A, 105(32), 2001, pp. 7638-7645
Quantum molecular similarity. 3. QTMS descriptors
Authors: O'Brien, SE Popelier, PLA
Citation: Se. O'Brien et Pla. Popelier, Quantum molecular similarity. 3. QTMS descriptors, J CHEM INF, 41(3), 2001, pp. 764-775
Distributed polarizability of the water dimer: Field-induced charge transfer along the hydrogen bond
Authors: Panhuis, MIH Popelier, PLA Munn, RW Angyan, JG
Citation: Mih. Panhuis et al., Distributed polarizability of the water dimer: Field-induced charge transfer along the hydrogen bond, J CHEM PHYS, 114(18), 2001, pp. 7951-7961
Atom-atom partitioning of intramolecular and intermolecular Coulomb energy
Authors: Popelier, PLA Kosov, DS
Citation: Pla. Popelier et Ds. Kosov, Atom-atom partitioning of intramolecular and intermolecular Coulomb energy, J CHEM PHYS, 114(15), 2001, pp. 6539-6547
Atomic partitioning of molecular electrostatic potentials
Authors: Kosov, DS Popelier, PLA
Citation: Ds. Kosov et Pla. Popelier, Atomic partitioning of molecular electrostatic potentials, J PHYS CH A, 104(31), 2000, pp. 7339-7345
Convergence of the multipole expansion for electrostatic potentials of finite topological atoms
Authors: Kosov, DS Popelier, PLA
Citation: Ds. Kosov et Pla. Popelier, Convergence of the multipole expansion for electrostatic potentials of finite topological atoms, J CHEM PHYS, 113(10), 2000, pp. 3969-3974
On the full topology of the Laplacian of the electron density
Authors: Popelier, PLA
Citation: Pla. Popelier, On the full topology of the Laplacian of the electron density, COORD CH RE, 197, 2000, pp. 169-189
Quantum molecular similarity. 1. BCP space
Authors: Popelier, PLA
Citation: Pla. Popelier, Quantum molecular similarity. 1. BCP space, J PHYS CH A, 103(15), 1999, pp. 2883-2890
Quantum molecular similarity. Part 2: The relation between properties in BCP space and bond length
Authors: O'Brien, SE Popelier, PLA
Citation: Se. O'Brien et Pla. Popelier, Quantum molecular similarity. Part 2: The relation between properties in BCP space and bond length, CAN J CHEM, 77(1), 1999, pp. 28-36
Risultati: 1-12 |