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.
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- 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
- 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
- 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
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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.
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