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• W2085035738 abstract "With the advent of modern computers, progress in theoretical methodologies and numerical algorithms, Computational Chemistry has become a standard branch of research in chemistry over the last twenty years. The development of user-friendly program packages paved the road to its current widespread daily application in experimental laboratories as a standard research tool. Ground-state quantum chemical computations of typical isolated molecules are straightforward and deliver results with good accuracy and reliability, especially for organic systems. Much effort in the theory community has now shifted to more intricate phenomena, such as excited electronic states or the description of chemistry in condensed phases, which still require a great amount of expert knowledge. For instance, the theoretical investigation of electronic excited states of medium-sized and large organic or biomolecules is an inherently difficult problem due to the complex electronic structure. At present, no black-box method exists that allows for the reliable computation of the plethora of excited states exhibiting different electronic structures such as ππ*, nπ*, charge transfer, Rydberg, formally singly excited or doubly excited states. Most existing quantum chemical methods are only well suited to describe one or a few classes of states, and hence, great experience and expert knowledge is still required to successfully study photophysical aspects of large molecular systems. For organic and biological photochemistry, “just calculating” electronic excited states is not enough. Photochemistry is often dominated by nuclear dynamics, which usually occurs on an ultra-fast timescale, further complicating the theoretical investigation of photo-initiated chemical processes. Today it is well known that ultra-fast excited-state dynamics are usually driven by so-called conical intersections, special topologies of potential surfaces, which require special electronic structure methods and special attention. The same is true for the theoretical investigation of molecular properties and reactions in condensed phases, when the interactions between the molecule of interest and the environment are not negligible and affect properties or even determine the outcome of chemical reactions, for example. Also, both chemistry and biology typically happen in condensed phase. For theoretical simulations to be useful in these areas of science, it is thus of utmost importance that the environment is taken into account within the computations. Hence, not surprisingly, ever more sophisticated theoretical developments could be observed during recent years addressing precisely these issues. Computational methods like polarizable continuum models (PCM), combined quantum mechanical/classical mechanical (QM/MM) methods, density-embedding methodologies, and effective fragment potentials, to name a few, are being developed. Of course, each model has been designed for specific types of applications, and concomitantly also has weaknesses. The development of models for condensed phases is one of the most active fields of research in Theoretical Chemistry. Even seemingly simple problems like calculations of ground-state reaction paths are highly non-trivial in complex molecular systems because of the large number of degrees of freedom. Applying standard algorithms for finding transition states may be hopeless in such cases. As a consequence, the theory community needs to supply innovative techniques for investigations of properties, reactivity, and dynamics of complex systems. In this special issue, twenty-two contributions are compiled addressing the above-mentioned challenges of contemporary computational chemistry. Developments of environmental models comprising the fields of QM/MM methodology, PCM technology and density embedding are presented alongside state-of-the-art applications of these theoretical approaches to challenging questions for systems ranging from small organic molecules up to large biological proteins. Also dynamical questions in photochemical problems are addressed with the help of ab initio molecular dynamics (AIMD) and in proteins using classical mechanics. The issue is completed by novel methods for studying reaction barriers and spectroscopic techniques suited for molecules of increasing complexity." @default.
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• W2085035738 date "2014-10-10" @default.
• W2085035738 modified "2023-10-10" @default.
• W2085035738 title "Calculation of Complex Bio- and Organic Systems: From Ground-State Reactivity and Spectroscopy to Excited-State Dynamics" @default.
• W2085035738 doi "https://doi.org/10.1002/cphc.201402644" @default.
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