An excimer is a short-lived dimeric or heterodimeric molecule formed from two species, at least one of which has a valence shell completely filled with electrons. In this case, formation of molecules is possible only if such atom is in an electronic excited state. Heteronuclear molecules and molecules that have more than two species are also called exciplex molecules. Excimers are often diatomic and are composed of two atoms or molecules that would not bond if both were in the ground state. The lifetime of an excimer is very short, on the order of nanoseconds.
MOLPRO is a software package used for accurate ab initio quantum chemistry calculations. It is developed by Peter Knowles at Cardiff University and Hans-Joachim Werner at Universität Stuttgart in collaboration with other authors.
Q-Chem is a general-purpose electronic structure package featuring a variety of established and new methods implemented using innovative algorithms that enable fast calculations of large systems on various computer architectures, from laptops and regular lab workstations to midsize clusters and HPCC, using density functional and wave-function based approaches. It offers an integrated graphical interface and input generator; a large selection of functionals and correlation methods, including methods for electronically excited states and open-shell systems; solvation models; and wave-function analysis tools. In addition to serving the computational chemistry community, Q-Chem also provides a versatile code development platform.
Vibronic coupling in a molecule involves the interaction between electronic and nuclear vibrational motion. The term "vibronic" originates from the combination of the terms "vibrational" and "electronic", denoting the idea that in a molecule, vibrational and electronic interactions are interrelated and influence each other. The magnitude of vibronic coupling reflects the degree of such interrelation.
Sigrid Doris Peyerimhoff is a theoretical chemist and Emeritus Professor at the Institute of Physical and Theoretical Chemistry, University of Bonn, Germany.
MOLCAS is an ab initio computational chemistry program, developed as a joint project by a number of international institutes. MOLCAS is developed by scientists to be used by scientists. It is not primarily a commercial product and it is not sold in order to produce a fortune for its owner.
TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry methods. It was initially developed by the group of Prof. Reinhart Ahlrichs at the University of Karlsruhe. In 2007, TURBOMOLE GmbH, founded by R. Ahlrichs, F. Furche, C. Hättig, W. Klopper, M. Sierka, and F. Weigend, took over the responsibility for the coordination of the scientific development of TURBOMOLE program, for which the company holds all copy and intellectual property rights. In 2018 David P. Tew joined the TURBOMOLE GmbH. Since 1987, this program is one of the useful tools as it involves in many fields of research including heterogeneous and homogeneous catalysis, organic and inorganic chemistry, spectroscopy as well as biochemistry. This can be illustrated by citation records of Ahlrich's 1989 publication which is more than 6700 times as of 18 July 2020. In the year 2014, the second Turbomole article has been published. The number of citations from both papers indicates that the Turbomole's user base is expanding.
The COLUMBUS PROGRAMS are a computational chemistry software suite for calculating ab initio molecular electronic structures, designed as a collection of individual programs communicating through files. The programs focus on extended multi-reference calculations of atomic and molecular ground and excited states. In addition to standard classes of reference wave functions such as CAS and RAS, calculations can be performed with selected configurations. Some features employ the atomic orbital integrals and gradient routines from the Dalton as well as MOLCAS program suites. COLUMBUS is distributed open-source under the LGPL license.
Isaiah Shavitt was a Polish-born Israeli and American theoretical chemist.
Anna I. Krylov is a Professor of Chemistry at the University of Southern California (USC), working in the field of theoretical and computational quantum chemistry. She is the inventor of the spin-flip method. Krylov is the president of Q-Chem, Inc. and an elected member of the International Academy of Quantum Molecular Science and the Academia Europaea.
Donald Gene Truhlar is an American scientist working in theoretical and computational chemistry and chemical physics with special emphases on quantum mechanics and chemical dynamics.
Newton-X is a general program for molecular dynamics simulations beyond the Born-Oppenheimer approximation. It has been primarily used for simulations of ultrafast processes in photoexcited molecules. It has also been used for simulation of band envelops of absorption and emission spectra.
Leticia González Herrero is a theoretical chemist, known for her work on molecular excited states, especially ultrafast dynamics of DNA nucleobases and highly accurate simulations of transition metal complexes.
Péter R. Surján is a Hungarian theoretical chemist who is known for his research on application of the theory of second quantization in quantum chemistry. In 2016 a festschrift from Theoretical Chemistry Accounts journal was published in his name which is also published as a book in Highlights in Theoretical Chemistry series by the Springer Nature. He is currently a professor and a former dean of the Faculty of Science of the Eötvös Loránd University.
Mixed quantum-classical (MQC) dynamics is a class of computational theoretical chemistry methods tailored to simulate non-adiabatic (NA) processes in molecular and supramolecular chemistry. Such methods are characterized by:
- Propagation of nuclear dynamics through classical trajectories;
- Propagation of the electrons through quantum methods;
- A feedback algorithm between the electronic and nuclear subsystems to recover nonadiabatic information.
Mario Barbatti is a Brazilian physicist, computational theoretical chemist, and writer. He is specialized in the development and application of mixed quantum-classical dynamics for the study of molecular excited states. He is also the leading developer of the Newton-X software package for dynamics simulations. Mario Barbatti held an A*Midex Chair of Excellence at the Aix Marseille University between 2015 and 2019, where he is a professor since 2015.
The Nuclear Ensemble Approach (NEA) is a general method for simulations of diverse types of molecular spectra. It works by sampling an ensemble of molecular conformations in the source state, computing the transition probabilities to the target states for each of these geometries, and performing a sum over all these transitions convoluted with shape function. The result is an incoherent spectrum containing absolute band shapes through inhomogeneous broadening.
Anastassia N. Alexandrova is an American chemist who is a professor at the University of California, Los Angeles. Her research considers the computational design of functional materials.
Dimitra Markovitsi is a Greek-French photochemist. She is currently an Emeritus Research Director at the French National Center for Scientific Research (CNRS). She pioneered studies on the electronically excited states of liquid crystals and made significant advances to the understanding of processes triggered in DNA upon absorption of UV radiation. The two facets of her work have been the subject of a recent Marie Skodowska Curie European training network entitled "Light DyNAmics - DNA as a training platform for photodynamic processes in soft materials."
