Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. The importance of this subject stems from the fact that, with the exception of some relatively recent findings related to the hydrogen molecular ion, achieving an accurate quantum mechanical depiction of chemical systems analytically, or in a closed form, is not feasible. The complexity inherent in many-body problem exacerbates the challenge of providing detailed descriptions in quantum mechanical systems. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict unobserved chemical phenomena.
Computational physics is the study and implementation of numerical analysis to solve problems in physics. Historically, computational physics was the first application of modern computers in science, and is now a subset of computational science. It is sometimes regarded as a subdiscipline of theoretical physics, but others consider it an intermediate branch between theoretical and experimental physics — an area of study which supplements both theory and experiment.
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry.
In surface science, surface energy quantifies the disruption of intermolecular bonds that occurs when a surface is created. In solid-state physics, surfaces must be intrinsically less energetically favorable than the bulk of the material, otherwise there would be a driving force for surfaces to be created, removing the bulk of the material. The surface energy may therefore be defined as the excess energy at the surface of a material compared to the bulk, or it is the work required to build an area of a particular surface. Another way to view the surface energy is to relate it to the work required to cut a bulk sample, creating two surfaces. There is "excess energy" as a result of the now-incomplete, unrealized bonding between the two created surfaces.
In theoretical physics, the pilot wave theory, also known as Bohmian mechanics, was the first known example of a hidden-variable theory, presented by Louis de Broglie in 1927. Its more modern version, the de Broglie–Bohm theory, interprets quantum mechanics as a deterministic theory, avoiding troublesome notions such as wave–particle duality, instantaneous wave function collapse, and the paradox of Schrödinger's cat. To solve these problems, the theory is inherently nonlocal.
Wetting is the ability of a liquid to maintain contact with a solid surface, resulting from intermolecular interactions when the two are brought together. This happens in presence of a gaseous phase or another liquid phase not miscible with the first one. The degree of wetting (wettability) is determined by a force balance between adhesive and cohesive forces.
Hamiltonian fluid mechanics is the application of Hamiltonian methods to fluid mechanics. Note that this formalism only applies to nondissipative fluids.
ReaxFF (for “reactive force field”) is a bond order-based force field developed by Adri van Duin, William A. Goddard, III, and co-workers at the California Institute of Technology. One of its applications is molecular dynamics simulations. Whereas traditional force fields are unable to model chemical reactions because of the requirement of breaking and forming bonds (a force field's functional form depends on having all bonds defined explicitly), ReaxFF eschews explicit bonds in favor of bond orders, which allows for continuous bond formation/breaking. ReaxFF aims to be as general as possible and has been parameterized and tested for hydrocarbon reactions, alkoxysilane gelation, transition-metal-catalyzed nanotube formation, and many advanced material applications such as Li ion batteries, TiO2, polymers, and high-energy materials.
The Cahn–Hilliard equation is an equation of mathematical physics which describes the process of phase separation, by which the two components of a binary fluid spontaneously separate and form domains pure in each component. If is the concentration of the fluid, with indicating domains, then the equation is written as
In theoretical physics, the Madelung equations, or the equations of quantum hydrodynamics, are Erwin Madelung's equivalent alternative formulation of the Schrödinger equation, written in terms of hydrodynamical variables, similar to the Navier–Stokes equations of fluid dynamics. The derivation of the Madelung equations is similar to the de Broglie–Bohm formulation, which represents the Schrödinger equation as a quantum Hamilton–Jacobi equation.
A phase-field model is a mathematical model for solving interfacial problems. It has mainly been applied to solidification dynamics, but it has also been applied to other situations such as viscous fingering, fracture mechanics, hydrogen embrittlement, and vesicle dynamics.
Stephen Howard Davis was an American applied mathematician working in the fields of fluid mechanics and materials science. Davis was the McCormick School Institute Professor and the Walter P. Murphy Professor of Applied Mathematics at Northwestern University. Davis has been listed as an ISI Highly Cited researcher in Engineering. His work was acknowledged in festschrifts in 2002.
Michele Parrinello is an Italian physicist particularly known for his work in molecular dynamics. Parrinello and Roberto Car were awarded the Dirac Medal of the International Centre for Theoretical Physics (ICTP) and the Sidney Fernbach Award in 2009 for their continuing development of the Car–Parrinello method, first proposed in their seminal 1985 paper, "Unified Approach for Molecular Dynamics and Density-Functional Theory". They have continued to receive awards for this breakthrough, most recently the Dreyfus Prize in the Chemical Sciences and the 2020 Benjamin Franklin Medal in Chemistry.
The following timeline starts with the invention of the modern computer in the late interwar period.
Renzo Luigi Ricca is an Italian-born applied mathematician, professor of mathematical physics at the University of Milano-Bicocca. His principal research interests are in classical field theory, dynamical systems and structural complexity. He is known for his contributions to the field of geometric and topological fluid dynamics and, in particular, for his work on geometric and topological aspects of kinetic and magnetic helicity, and physical knot theory in general.
Ali Alavi FRS is a professor of theoretical chemistry in the Department of Chemistry at the University of Cambridge and a Director of the Max Planck Institute for Solid State Research in Stuttgart.
Yue Qi is a Chinese-born American nanotechnologist and physicist who specializes in computational materials scientist at Brown University. She won the 1999 Feynman Prize in Nanotechnology for Theory along with William Goddard and Tahir Cagin for "work in modeling the operation of molecular machine designs."
Multiscale Green's function (MSGF) is a generalized and extended version of the classical Green's function (GF) technique for solving mathematical equations. The main application of the MSGF technique is in modeling of nanomaterials. These materials are very small – of the size of few nanometers. Mathematical modeling of nanomaterials requires special techniques and is now recognized to be an independent branch of science. A mathematical model is needed to calculate the displacements of atoms in a crystal in response to an applied static or time dependent force in order to study the mechanical and physical properties of nanomaterials. One specific requirement of a model for nanomaterials is that the model needs to be multiscale and provide seamless linking of different length scales.
Suresh Kumar Bhatia is an Indian-born chemical engineer and professor emeritus at the School of Chemical Engineering, University of Queensland. He is known for his studies on porous media and catalytic and non-catalytic solid fluid reactions. He was awarded an ARC Australian Professorial Fellowship (2010–15) and is an elected fellow of the Indian Academy of Sciences (1993), and the Australian Academy of Technological Sciences and Engineering (2010). In 1993, the Council of Scientific and Industrial Research, the Indian government's peak agency for scientific research, awarded him the Shanti Swarup Bhatnagar Prize for Science and Technology, one of the highest Indian science awards, for his contributions to the engineering sciences.
Laurence Edward "Skip" Scriven was an American chemical engineer, educator, and a regents professor in the department of chemical engineering and materials science at University of Minnesota. He achieved numerous breakthroughs in the fields of fluid mechanics, capillary hydrodynamics, coating flows, and microscopy. His contributions to chemical engineering have been internationally recognized, and he was elected fellow of the National Academy of Engineering (1978), American Academy of Arts and Sciences (1991), and American Institute of Chemical Engineers. Scriven was awarded the Josiah Willard Gibbs Lectureship organized by the American Mathematical Society in 1986. Prior to his academic career, he published works related to bubbles and surface flows while he was employed by the Shell Development Company in Emeryville, California.
