International Journal of Quantum Chemistry
Copyright © 2014 Wiley Periodicals, Inc., A Wiley Company
Online ISSN: 1097-461X
Associated Title(s): Journal of Computational Chemistry
Recently Published Articles
- Electronic properties and 1/3 magnetization plateau of the S=1/2 magnetism Cu3(P2O6OH)2
Long-Juan Kong, Guang-Hua Liu, Yu Zhang and Ling Qiang
Article first published online: 24 DEC 2014 | DOI: 10.1002/qua.24861
One-dimensional magnetic materials characterized by linear spin chain structures yield great promises in several technological applications. The infinite time-evolving block decimation (iTEBD) algorithm is used to calculate magnetization, bipartite entanglement, and the nearest-neighbor correlations in the copper hydroxydiphosphate, Cu3(P2O6OH)2. Distinctive magnetization plateaus accompanied with some interesting bipartite entanglement and correlation plateaus are observed at T=0 k in the thermodynamic limit.
- Adaptive machine learning framework to accelerate ab initio molecular dynamics
Venkatesh Botu and Rampi Ramprasad
Article first published online: 23 DEC 2014 | DOI: 10.1002/qua.24836
The dynamical atomic-level evolution of typical chemical processes extends to timescales longer than nanoseconds—hard to access routinely using present ab initio methods. Here, an adaptive machine learning framework is proposed to significantly accelerate ab initio molecular dynamics simulations. The scheme learns to predict energies and atomic forces with unprecedented speed and accuracy from an initial ab initio dataset, and systematically expands its predictive capability on-the-fly by including newly encountered chemical environments in its training.
- Molecular insight into the interaction mechanisms of amino-2H-imidazole derivatives with BACE1 protease: A QM/MM and QTAIM study
Esteban Gabriel Vega-Hissi, Rodrigo Tosso, Ricardo Daniel Enriz and Lucas Joel Gutierrez
Article first published online: 23 DEC 2014 | DOI: 10.1002/qua.24854
Secretases have been identified as promising instruments against Alzheimer's disease. Molecular modeling provides accurate description of the binding interactions between two amino-2H-imidazole inhibitors to β-secretase. The binding affinity of these compounds is mostly related to the amino-2H-imidazole core, which interacts tightly with the aspartate dyad of the active site. © 2014 Wiley Periodicals, Inc.
- You have free access to this contentEffective quantum electrodynamics hamiltonians: A tutorial review
Article first published online: 23 DEC 2014 | DOI: 10.1002/qua.24852
An effective quantum electrodynamics Hamiltonian incorporating all virtual pair effects can be derived both diagrammatically and algebraically. It serves as the basis for “with-pair relativistic quantum chemistry”. Such extension of the theoretical framework of relativistic quantum chemistry represents a conceptually important step for going beyond the no-pair approximation that has been prevailing in relativistic electronic structure calculations of molecular systems.
- XMVB 2.0: A new version of Xiamen valence bond program
Zhenhua Chen, Fuming Ying, Xun Chen, Jinshuai Song, Peifeng Su, Lingchun Song, Yirong Mo, Qianer Zhang and Wei Wu
Article first published online: 20 DEC 2014 | DOI: 10.1002/qua.24855
A new version of Xiamen Valence Bond program, XMVB 2.0, is described in this article. In XMVB 2.0, several newly developed algorithms for orbital optimization in Valence Bond (VB) SCF framework are released. Newly implemented ab initio VB methods, such as VBSCF(CAS), icVBPT2, VBPCM, VBECP, and DFVB are also presented. Finally, test calculations of several planar arenes with up to 18 active electrons are performed with XMVB 2.0.