Virtual Issue Molecular Quantum Mechanics

Wiley and Wiley-VCH presents a special virtual issue featuring articles related to the 7th Molecular Quantum Mechanics Conference.

The articles are reely available for a limited time.

International Journal of Quantum Chemistry

• First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties
  O. Anatole von Lilienfeld
• Real-time quantum chemistry
  Moritz P. Haag, Markus Reiher
• Electronic energy functionals: Levy–Lieb principle within the ground state path integral quantum Monte Carlo
  Luigi Delle Site, Luca M. Ghiringhelli, David M. Ceperley
• Gaussian basis sets for molecular applications
  J. Grant Hill
• Quantum mechanics approaches to drug research in the era of structural chemogenomics
  Andrey V. Ilatovskiy, Ruben Abagyan, Irina Kufareva

Journal of Computational Chemistry

• Attractive electron–electron interactions within robust local fitting approximations
  Patrick Merlot, Thomas Kjærgaard, Trygve Helgaker, Roland Lindh, Francesco Aquilante, Simen Reine, Thomas Bondo Pedersen
• On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations
  Katharina Meier, Walter Thiel, Wilfred F. van Gunsteren
• Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes
  Jan Rezác, Kevin E. Riley, Pavel Hobza
• Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives
  Frank Weinhold
• Evaluation of the electron momentum density of crystalline systems from ab initio linear combination of atomic orbitals calculations
  Alessandro Erba, Cesare Pisani

WIREs Computational Molecular Science

• Low entanglement wavefunctions
  Garnet Kin-Lic Chan
• Recent developments in the PQS program
  Jon Baker, Tomasz Janowski, Krzysztof Wolinski, Peter Pulay
• Metadynamics
  Alessandro Barducci, Massimiliano Bonomi, Michele Parrinello
• Columbus—a program system for advanced multireference theory calculations
  Hans Lischka, Thomas Müller, Péter G. Szalay, Isaiah Shavitt, Russell M. Pitzer, Ron Shepard
• The ORCA program system
  Frank Neese

ChemPhysChem

• Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory
  Basile F. E. Curchod, Ursula Rothlisberger, Ivano Tavernelli
• Simulating Pump–Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time- Dependent Density Functional Theory
  Umberto De Giovannini, Gustavo Brunetto, Alberto Castro, Jessica Walkenhorst, Angel Rubio
• Quantum Dynamical Simulations of the Femtosecond-Laser- Induced Ultrafast Desorption of H₂ and D₂ from Ru(0001)
  Gernot Füchsel, Jean Christophe Tremblay, Tillmann Klamroth, Peter Saalfrank
• Theoretical Methods for Ultrafast Spectroscopy
  Roberto Marquardt
• Pulse-Train Photoelectron Spectroscopy of Electronic and Nuclear Dynamics in Molecules
  Yasuki Arasaki, Kazuo Takatsuka

Download and read a Flyer for an Interview with Prof. Peter R. Schreiner (Editor of the Journal of Computational Chemistry and WIREs Computational Molecular Science) and to learn more what’s new in the International Journal of Quantum Chemistry.