Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics.
Chemical physics is a subdiscipline of chemistry and physics that investigates physicochemical phenomena using techniques from atomic and molecular physics and condensed matter physics; it is the branch of physics that studies chemical processes from the point of view of physics. While at the interface of physics and chemistry, chemical physics is distinct from physical chemistry in that it focuses more on the characteristic elements and theories of physics. Meanwhile, physical chemistry studies the physical nature of chemistry. Nonetheless, the distinction between the two fields is vague, and scientists often practice in both fields during the course of their research.
The Università della Svizzera italiana, sometimes referred to as the University of Lugano in English-speaking contexts, is a public Swiss university established in 1995, with campuses in Lugano, Mendrisio and Bellinzona. USI is the only university in Switzerland where the official language is Italian, but many of its programs are in English.
William Esco Moerner, also known as W. E. Moerner, is an American physical chemist and chemical physicist with current work in the biophysics and imaging of single molecules. He is credited with achieving the first optical detection and spectroscopy of a single molecule in condensed phases, along with his postdoc, Lothar Kador. Optical study of single molecules has subsequently become a widely used single-molecule experiment in chemistry, physics and biology. In 2014, he was awarded the Nobel Prize in Chemistry.
Car–Parrinello molecular dynamics or CPMD refers to either a method used in molecular dynamics or the computational chemistry software package used to implement this method.
In molecular dynamics (MD) simulations, the flying ice cube effect is an artifact in which the energy of high-frequency fundamental modes is drained into low-frequency modes, particularly into zero-frequency motions such as overall translation and rotation of the system. The artifact derives its name from a particularly noticeable manifestation that arises in simulations of particles in vacuum, where the system being simulated acquires high linear momentum and experiences extremely damped internal motions, freezing the system into a single conformation reminiscent of an ice cube or other rigid body flying through space. The artifact is entirely a consequence of molecular dynamics algorithms and is wholly unphysical, since it violates the principle of equipartition of energy.
The Berendsen thermostat is an algorithm to re-scale the velocities of particles in molecular dynamics simulations to control the simulation temperature.
This is a list of computer programs that are predominantly used for molecular mechanics calculations.
Giacinto Scoles is a European and North American chemist and physicist who is best known for his pioneering development of molecular beam methods for the study of weak van der Waals forces between atoms, molecules, and surfaces. He developed the cryogenic bolometer as a universal detector of atomic and molecule beams that not only can detect a small flux of molecules, but also responds to the internal energy of the molecules. This is the basis for the optothermal spectroscopy technique which Scoles and others have used to obtain very high signal-to noise and high resolution ro-vibrational spectra.
CP2K is a freely available (GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) via LDA, GGA, MP2, or RPA levels of theory, classical pair and many-body potentials, semi-empirical and tight-binding Hamiltonians, as well as Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP). The Gaussian and Augmented Plane Waves method (GAPW) as an extension of the GPW method allows for all-electron calculations. CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.
Curt Franklin Wittig is a professor of chemistry and the holder of the Paul A. Miller Chair in the college of letters, arts, and sciences at the University of Southern California (USC).
The Dreyfus Prize in the Chemical Sciences is an award given to an individual researcher in chemistry. The prize, awarded biennially, consists of a citation, a medal, and a monetary award of $250,000. The prize is awarded by The Camille and Henry Dreyfus Foundation, Inc. to an individual in a selected area of chemistry "to recognize exceptional and original research that has advanced the field in a major way."
Roberto Car is an Italian physicist and the Ralph W. Dornte *31 Professor in Chemistry at Princeton University, where he is also a faculty member in the Princeton Institute for the Science and Technology of Materials. He conducts research on the simulation of molecular dynamics phenomena.
Metadynamics is a computer simulation method in computational physics, chemistry and biology. It is used to estimate the free energy and other state functions of a system, where ergodicity is hindered by the form of the system's energy landscape. It was first suggested by Alessandro Laio and Michele Parrinello in 2002 and is usually applied within molecular dynamics simulations. MTD closely resembles a number of newer methods such as adaptively biased molecular dynamics, adaptive reaction coordinate forces and local elevation umbrella sampling. More recently, both the original and well-tempered metadynamics were derived in the context of importance sampling and shown to be a special case of the adaptive biasing potential setting. MTD is related to the Wang–Landau sampling.
TeraChem is a computational chemistry software program designed for CUDA-enabled Nvidia GPUs. The initial development started at the University of Illinois at Urbana-Champaign and was subsequently commercialized. It is currently distributed by PetaChem, LLC, located in Silicon Valley. As of 2020, the software package is still under active development.
The following timeline starts with the invention of the modern computer in the late interwar period.
Martin Quack is a German physical chemist and spectroscopist; he is a professor at ETH Zürich.
Carla Molteni is an Italian Professor of Physics at King's College London. She works on computer simulations of materials and biomolecules.
Ursula Röthlisberger is a professor of computational chemistry at École Polytechnique Fédérale de Lausanne. She works on density functional theory using mixed quantum mechanical/molecular mechanical methods. She is an associate editor of the American Chemical Society Journal of Chemical Theory and Computation and a fellow of the American Association for the Advancement of Science.
