In computational chemistry, molecular physics, and physical chemistry the Lennard-Jones potential is an intermolecular pair potential. Out of all the intermolecular potentials, the Lennard-Jones potential is probably the one that has been the most extensively studied. It is considered an archetype model for simple yet realistic intermolecular interactions.
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.
Nicholas Charles Handy was a British theoretical chemist. He retired as Professor of quantum chemistry at the University of Cambridge in September 2004.
Henry Frederick "Fritz" Schaefer III is a computational and theoretical chemist. He is one of the most highly cited chemists in the world, with a Thomson Reuters H-Index of 121 as of 2020. He is the Graham Perdue Professor of Chemistry and Director of the Center for Computational Chemistry at the University of Georgia. Before becoming professor at Georgia he was professor at University of California, Berkeley and in 2004, he became Professor of Chemistry Emeritus, at UC Berkeley
Effective Torque is often referred to as wheel torque or torque to the wheels is primarily associated with automotive tuning. Torque can be measured using a dynamometer. Common units used in automotive applications can include ft·lbf and N·m. For more on units see: Foot-pound force.
Hugh Christopher Longuet-Higgins was a British scholar and teacher. He was the Professor of Theoretical Chemistry at the University of Cambridge for 13 years until 1967 when he moved to the University of Edinburgh to work in the developing field of cognitive science. He made many significant contributions to our understanding of molecular science. He was also a gifted amateur musician, both as performer and composer, and was keen to advance the scientific understanding of this art. He was the founding editor of the journal Molecular Physics.
Amyand David Buckingham born in Pymble, Sydney, New South Wales, Australia was a chemist, with primary expertise in chemical physics.
The Aneesur Rahman Prize for Computational Physics is a prize that has been awarded annually by the American Physical Society since 1993. The recipient is chosen for "outstanding achievement in computational physics research" and it is the highest award given by the APS for work in computational physics. The prize is named after Aneesur Rahman (1927–1987), pioneer of the molecular dynamics simulation method. The prize was valued at $5,000 from 2007 to 2014, and is currently valued at $10,000.
1,2-Dioxin is a heterocyclic, organic, antiaromatic compound with the chemical formula C4H4O2. It is an isomeric form of 1,4-dioxin (or p-dioxin).
A sextuple bond is a type of covalent bond involving 12 bonding electrons and in which the bond order is 6. The only known molecules with true sextuple bonds are the diatomic dimolybdenum (Mo2) and ditungsten (W2), which exist in the gaseous phase and have boiling points of 4,639 °C (8,382 °F) and 5,930 °C (10,710 °F) respectively.
Daan Frenkel is a Dutch computational physicist in the Department of Chemistry at the University of Cambridge.
Sir John Shipley Rowlinson was a British chemist. He attended Oxford University, where he completed his undergraduate studies in 1948 and doctoral in 1950. He then became research associate at University of Wisconsin (1950–1951), lecturer at University of Manchester (1951–1961), Professor at Imperial College London (1961–1973) and back at Oxford from 1974 to his retirement in 1993.
Anthony J. Stone is a British theoretical chemist and emeritus professor in the Department of Chemistry at the University of Cambridge.
Martin Quack is a German physical chemist and spectroscopist; he is a professor at ETH Zürich.
The magnesium argide ion, MgAr+ is an ion composed of one ionised magnesium atom, Mg+ and an argon atom. It is important in inductively coupled plasma mass spectrometry and in the study of the field around the magnesium ion. The ionization potential of magnesium is lower than the first excitation state of argon, so the positive charge in MgAr+ will reside on the magnesium atom. Neutral MgAr molecules can also exist in an excited state.
Bretislav Friedrich is a Research Group leader at the Department of Molecular Physics, Fritz-Haber-Institut der Max-Planck-Gesellschaft and Honorarprofessor at the Technische Universität in Berlin, Germany. He is globally recognized for his pioneering research surrounding interaction of molecules with and in electric, magnetic, and optical fields as well as on cold molecules. He was admitted to the Learned Society of the Czech Republic in 2011.
Wolfgang Stahl was a German spectroscopist. He was a professor at the RWTH Aachen University.
The Mie potential is an interaction potential describing the interactions between particles on the atomic level. It is mostly used for describing intermolecular interactions, but at times also for modeling intramolecular interaction, i.e. bonds.
Statistical associating fluid theory (SAFT) is a chemical theory, based on perturbation theory, that uses statistical thermodynamics to explain how complex fluids and fluid mixtures form associations through hydrogen bonds. Widely used in industry and academia, it has become a standard approach for describing complex mixtures. Since it was first proposed in 1990, SAFT has been used in a large number of molecular-based equation of state models for describing the Helmholtz energy contribution due to association.
Peter Malcolm Wallace Gill is a New Zealand theoretical and computational chemist known for his contribution to density functional theory (DFT). He is an early and main contributor to the computational chemistry software Q-Chem. He is especially known for developing the PRISM algorithm for evaluating two-electron integrals and linear-scaling DFT, as well as self-consistent field method for excited state electronic structure.
