Volume 118, Issue 3

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September 2007

Serafin Fraga Honorary Issue

33 articles in this issue

Dedication
Jaime Fernández Rico
José Manuel García de la vega
José Ángel Sordo
Dedication 12 June 2007 Pages: 449 - 449
Homage
Sigeru Huzinaga
Homage 12 June 2007 Pages: 451 - 452
Merging two traditional methods: the Hartree–Fock and the Heitler–London and adding density functional correlation corrections
Enrico Clementi
Giorgina Corongiu
Regular Article 30 June 2007 Pages: 453 - 471
Thirty years of relativistic self-consistent field theory for molecules: relativistic and electron correlation effects for atomic and molecular systems of transactinide superheavy elements up to ekaplutonium E126 with g-atomic spinors in the ground state configuration
Gulzari L. Malli
Regular Article 23 June 2007 Pages: 473 - 482
Thirty years of relativistic self-consistent field theory for molecules: relativistic and electron correlation effects for atomic and molecular systems of transactinide superheavy elements up to ekaplutonium E126 with g-atomic spinors in the ground state configuration
Gulzari L. Malli
Erratum 31 July 2007 Pages: 483 - 483
He photoionization: β _N and σ _N below N = 5 and 6 thresholds
Luca Argenti
Roberto Moccia
Regular Article 23 June 2007 Pages: 485 - 493
Atomic many-body effects in the 4f XPS of the U⁵⁺ and U⁴⁺ cations: part II: consequences of orbital relaxation
Paul S. Bagus
Eugene S. Ilton
Regular Article 11 July 2007 Pages: 495 - 502
The contracted Schrödinger equation methodology: study of the third-order correlation effects
C. Valdemoro
L. M. Tel
E. Pérez-Romero
Regular Article 12 June 2007 Pages: 503 - 509
Additive intermolecular potentials from ab initio calculations: trends in Rg₂–dihalogen van der Waals trimers
Carmen Diez-Pardos
Alvaro Valdés
Gerardo Delgado-Barrio
Regular Article 28 June 2007 Pages: 511 - 517
Harmonic oscillators in relativistic quantum mechanics
Jacek Karwowski
Grzegorz Pestka
Regular Article 16 June 2007 Pages: 519 - 525
Vertical excitation energies to valence states of DMS and DMSO
V. Pérez Mondéjar
M. J. Yusá
J. Sánchez-Marín
Regular Article 19 June 2007 Pages: 527 - 531
Theoretical study of neutral and protonated triple bonded molecules formed between C, N, Si, P, B and Al
Ibon Alkorta
Isabel Rozas
José Elguero
Regular Article 06 June 2007 Pages: 533 - 539
Order-N and embedded-cluster first-principles DFT calculations using SIESTA/Mosaico
Luis Seijo
Zoila Barandiarán
José M. Soler
Regular Article 06 June 2007 Pages: 541 - 547
Externally steered relaxation of tight polyethylene tangles with different initial knot topologies
Gustavo A. Arteca
Regular Article 07 June 2007 Pages: 549 - 556
A re-statement of the Hohenberg–Kohn theorem and its extension to finite subspaces
Ramiro Pino
Olivier Bokanowski
Roberto López Boada
Regular Article 27 June 2007 Pages: 557 - 561
The separation of electronic and nuclear motion in the diatomic molecule
Brian T Sutcliffe
Regular Article 19 June 2007 Pages: 563 - 571
Modeling the reaction mechanisms for redox regulation of protein tyrosine phosphatase 1B activity
Ning Liu
Russell J. Boyd
Regular Article 19 June 2007 Pages: 573 - 578
Charge-charge and cation-π interactions in ligand binding to G protein-coupled receptors
N. Dölker
X. Deupi
M. Campillo
Regular Article 07 June 2007 Pages: 579 - 588
Gas-phase proton-transport self-catalysed isomerisation of glutamine radical cation: The important role of the side-chain
Adrià Gil
Sílvia Simon
Juan Bertran
Regular Article 13 June 2007 Pages: 589 - 595
Non-alkane behavior of cyclopropane and its derivatives: characterization of unconventional hydrogen bond interactions
Annia Galano
J. Raúl Alvarez-Idaboy
Annik Vivier-Bunge
Regular Article 07 June 2007 Pages: 597 - 606
Relativistic calculations on the ground and excited states of AgH and AuH in cylindrical harmonic confinement
John M. H. Lo
Mariusz Klobukowski
Regular Article 11 July 2007 Pages: 607 - 622
4p ² resonances in photoionization from 4s4p levels in neutral zinc
Charlotte Froese Fischer
Oleg Zatsarinny
Regular Article 23 June 2007 Pages: 623 - 630
Application of the Colle–Salvetti model to the uniform electron gas
Federico Moscardó
Regular Article 30 June 2007 Pages: 631 - 635
Theoretical investigation of excited states of molecules. An application on the nitrogen molecule
E. San Fabián
L. Pastor-Abia
Regular Article 13 June 2007 Pages: 637 - 642
Average inner and outer radii in singly-excited 1snl states of the He atom
Hisashi Matsuyama
Toshikatsu Koga
Regular Article 07 June 2007 Pages: 643 - 647
Exploring the potential energy surfaces of association of NO with aminoacids and related organic functional groups: the role of entropy of association
Rachel Crespo-Otero
Yoana Pérez-Badell
Luis Alberto Montero-Cabrera
Regular Article 03 August 2007 Pages: 649 - 663
Transition metal impurities in wide gap materials: are the electronic properties well described through the ligand field theory?
M. Moreno
J. M. García-Lastra
J. A. Aramburu
Regular Article 12 June 2007 Pages: 665 - 671
Solutions to the Quantum QSPR problem in molecular spaces
Ramon Carbó-Dorca
Sofie Van Damme
Regular Article 07 June 2007 Pages: 673 - 679
Multiresolution potential energy surfaces for vibrational state calculations
Kiyoshi Yagi
So Hirata
Kimihiko Hirao
Regular Article 20 July 2007 Pages: 681 - 691
Reparameterization of a meta-generalized gradient approximation functional by combining TPSS exchange with τ1 correlation
Yue Zhang
Alberto Vela
Dennis R. Salahub
Regular Article 07 June 2007 Pages: 693 - 707
Chemical forces in terms of the electron density
J. Fernández Rico
R. López
G. Ramírez
Regular Article 11 July 2007 Pages: 709 - 721
Influence of electronic correlation in monoelectronic density in p-space
Beatriz Miguel
José M. García de la Vega
Regular Article 12 June 2007 Pages: 723 - 732
On the application of the counterpoise correction for the basis set superposition error in geometry optimization calculations of molecular systems: some inconsistent results
C. Barrientos
J. A. Sordo
Regular Article 12 June 2007 Pages: 733 - 738

Volume 118, Issue 3

Dedication

Homage

Merging two traditional methods: the Hartree–Fock and the Heitler–London and adding density functional correlation corrections

Thirty years of relativistic self-consistent field theory for molecules: relativistic and electron correlation effects for atomic and molecular systems of transactinide superheavy elements up to ekaplutonium E126 with g-atomic spinors in the ground state configuration

Thirty years of relativistic self-consistent field theory for molecules: relativistic and electron correlation effects for atomic and molecular systems of transactinide superheavy elements up to ekaplutonium E126 with g-atomic spinors in the ground state configuration

He photoionization: β _N and σ _N below N = 5 and 6 thresholds

Atomic many-body effects in the 4f XPS of the U⁵⁺ and U⁴⁺ cations: part II: consequences of orbital relaxation

The contracted Schrödinger equation methodology: study of the third-order correlation effects

Additive intermolecular potentials from ab initio calculations: trends in Rg₂–dihalogen van der Waals trimers

Harmonic oscillators in relativistic quantum mechanics

Vertical excitation energies to valence states of DMS and DMSO

Theoretical study of neutral and protonated triple bonded molecules formed between C, N, Si, P, B and Al

Order-N and embedded-cluster first-principles DFT calculations using SIESTA/Mosaico

Externally steered relaxation of tight polyethylene tangles with different initial knot topologies

A re-statement of the Hohenberg–Kohn theorem and its extension to finite subspaces

The separation of electronic and nuclear motion in the diatomic molecule

Modeling the reaction mechanisms for redox regulation of protein tyrosine phosphatase 1B activity

Charge-charge and cation-π interactions in ligand binding to G protein-coupled receptors

Gas-phase proton-transport self-catalysed isomerisation of glutamine radical cation: The important role of the side-chain

Non-alkane behavior of cyclopropane and its derivatives: characterization of unconventional hydrogen bond interactions

Relativistic calculations on the ground and excited states of AgH and AuH in cylindrical harmonic confinement

4p ² resonances in photoionization from 4s4p levels in neutral zinc

Application of the Colle–Salvetti model to the uniform electron gas

Theoretical investigation of excited states of molecules. An application on the nitrogen molecule

Average inner and outer radii in singly-excited 1snl states of the He atom

Exploring the potential energy surfaces of association of NO with aminoacids and related organic functional groups: the role of entropy of association

Transition metal impurities in wide gap materials: are the electronic properties well described through the ligand field theory?

Solutions to the Quantum QSPR problem in molecular spaces

Multiresolution potential energy surfaces for vibrational state calculations

Reparameterization of a meta-generalized gradient approximation functional by combining TPSS exchange with τ1 correlation

Chemical forces in terms of the electron density

Influence of electronic correlation in monoelectronic density in p-space

On the application of the counterpoise correction for the basis set superposition error in geometry optimization calculations of molecular systems: some inconsistent results

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