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The 2012 Brochure and Flyer have just been printed and can also be downloaded as pdf from our website. The brochure offers an overview of the current capabilities of our suite of modeling software, including a feature list, while the flyer highlights the new features of the 2012 release and selected research papers employing our modeling software. Feel free to request paper versions of the brochure and/or flyer. |
The 2012.01a subrelease is now available for download for all major platforms (Mac OS, Windows, Linux), and builds for other platforms will become available shortly. Your present ADF2012 license file is also valid for this subrelease. All ADF2012 users are entitled to these bug fixes and we strongly encourage you to install this update. A selection of bug fixes and improvements from the complete changelog:
After months of hard work finalizing the ADF 2012 release, we have presented the new features and capabilities with successful seminars in the USA at Brookhaven National Lab, City University New York, University of Delaware, and CalTech. At the ACS Spring Meeting in San Diego, with 15 thousand attendees, we had many visitors coming to our booth to get a hands-on demonstration of ADF 2012.
| Recently, Paul de Boeij started as a scientific advisor for SCM. With his guidance we aim to implement the most desirable new features in BAND. |  |
| At the end of 2011, Mirko Franchini started with his PhD (advisor: Luuk Visscher). Mirko will be improving the numerical integration and fitting procedures in ADF and BAND. |  |
| Fedor Goumans joined SCM as a business developer at the beginning of 2012. He will be presenting SCM at conferences and in charge of marketing strategies. |  |
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Michele Pavanello is seeking a post-doc to join his new group at Rutgers to implement non-adiabatic molecular dynamics in ADF. |
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In 2011, two joint experimental-computational papers have been published in Angewandte Chemie International Edition in which ADF's capability to calculate NMR with full spin-orbit coupling played a key role. Only with ADF's spin-orbit coupling ZORA Hamiltonian could the upfield shift of a dative Pt→Si complex and a Ni β-agostic H atom be reproduced. Additionally, both studies utilized ADF's versatile bonding analysis tools (NBO, AIM) to gain an in-depth understanding of the chemical bonding.
| Charge density and NMR unravel Ni-agostic bonding | Pt σ-donation induces strong relativistic effects on 29Si NMR |
W. Scherer, V. Herz, A. Bruck, C. Hauf, F. Reiner, S. Altmannshofer, D. Leusser, and D. Stalke, The Nature of β-Agostic Bonding in Late-Transition-Metal Alkyl Complexes Angew. Chem. Int. Ed. 50, 285 |
L. A. Truflandier, E. Brendler, J. Wagler, J. Autschbach, 29Si DFT/NMR Observation of Spin-Orbit Effect in Metallasilatrane Sheds Some Light on the Strength of the Metal→Silicon Interaction Angew. Chem. Int. Ed. 50, 255 |
A frequency-dependent QM/MM method, dubbed discrete interaction model/quantum mechanics (DIM/QM), has been developed by Morton and Jensen. This novel approach embeds accurate TDDFT calculations in an atomistic environment with an electrodynamically realistic response. This approach, with applications in plasmon-exciton hybridization, plasmon enhanced photochemistry, and single-molecule surface-enhanced Raman scattering, enables excitation studies of molecules adsorbed on nanoparticles of thousands of atoms.
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With the DIM/QM model excitations of molecules can be studied with TDDFT coupled to a realistic atomic electrodynamics treatment of the metallic nanoparticle upon which it is adsorbed.
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The DIM/QM method is currently implemented in the local ADF version of the authors and it is anticipated to become publicly available in development snapshots later in 2012 and in major releases from 2013 onwards.
Hydrogen bonds in guanine quartets: cooperative effectsWith extensive dispersion-corrected DFT calculations and bond decomposition analysis in ADF, the synergistic hydrogen bonding in DNA stacks has been assigned to charge separation in the σ framework. These formidable calculations of DNA quartets in solution dispute an alternative view where the cooperative arises from resonance-assisted hydrogen bonding. Apart from stabilizing telomeres, the subject of this study, the proposed mechanism is argued to underly cooperativity effects in other hydrogen bonded systems as well.
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Charge separation in σ framework causes synergistic hydrogen bonding in telomeres. C. Fonseca Guerra, H. Zijlstra, G. Paragi, and F. M. Bickelhaupt, Telomere Structure and Stability: Covalency in Hydrogen Bonds, Not Resonance Assistance, Causes Cooperativity in Guanine Quartets. Chem. Eur. J. 45, 12612 (2011) |
Congratulations to Michele who will take up a professorship at Rutgers University (Newark, NJ) this autumn. His group will develop new methodology in ADF for non-adiabatic molecular dynamics. These methods enable the modeling of exicitation energy transfer with important applications in systems such as organic electronics, solar cells, photosynthesis. Michele is looking for a post-doc with programming experience to expedite this exciting method implementation.
Ongoing development work in ADF Various interesting new capabilities are expected to be incorporated in the development version soon, and in the stable release from ADF 2013 onwards:Recent news items are summarized in the news section of our website, and all other news items are archived.
