Computational chemistry is a branch of chemistry that uses computer simulations 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 the many-body problem exacerbates the challenge of providing detailed descriptions of quantum mechanical systems. While computational results normally complement information obtained by chemical experiments, it can occasionally predict unobserved chemical phenomena.
In chemistry, photoisomerization is a form of isomerization induced by photoexcitation. Both reversible and irreversible photoisomerizations are known for photoswitchable compounds. The term "photoisomerization" usually, however, refers to a reversible process.
Molecular machines are a class of molecules typically described as an assembly of a discrete number of molecular components intended to produce mechanical movements in response to specific stimuli, mimicking macromolecular devices such as switches and motors. Naturally occurring or biological molecular machines are responsible for vital living processes such as DNA replication and ATP synthesis. Kinesins and ribosomes are examples of molecular machines, and they often take the form of multi-protein complexes. For the last several decades, scientists have attempted, with varying degrees of success, to miniaturize machines found in the macroscopic world. The first example of an artificial molecular machine (AMM) was reported in 1994, featuring a rotaxane with a ring and two different possible binding sites. In 2016 the Nobel Prize in Chemistry was awarded to Jean-Pierre Sauvage, Sir J. Fraser Stoddart, and Bernard L. Feringa for the design and synthesis of molecular machines.
The Journal of Physical Chemistry B is a peer-reviewed scientific journal that covers research on several fields of material chemistry as well as statistical mechanics, thermodynamics, and biophysical chemistry. It has been published weekly since 1997 by the American Chemical Society. According to the Journal Citation Reports, the journal had an impact factor of 3.5 for 2023.
Spartan is a molecular modelling and computational chemistry application from Wavefunction. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree–Fock models, and thermochemical recipes including G3(MP2) and T1. Quantum chemistry calculations in Spartan are powered by Q-Chem.
Carbon trioxide (CO3) is an unstable oxide of carbon (an oxocarbon). The possible isomers of carbon trioxide include ones with molecular symmetry point groups Cs, D3h, and C2v. The C2v state, consisting of a dioxirane, has been shown to be the ground state of the molecule. Carbon trioxide should not be confused with the stable carbonate ion (CO2−
3).
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 Journal of Physical Chemistry C publishes scientific articles reporting research on several subdisciplines of physical chemistry:
George Chappell Schatz, the Morrison Professor of Chemistry at Northwestern University, is a theoretical chemist best known for his seminal contributions to the fields of reaction dynamics and nanotechnology.
Two-dimensional infrared spectroscopy is a nonlinear infrared spectroscopy technique that has the ability to correlate vibrational modes in condensed-phase systems. This technique provides information beyond linear infrared spectra, by spreading the vibrational information along multiple axes, yielding a frequency correlation spectrum. A frequency correlation spectrum can offer structural information such as vibrational mode coupling, anharmonicities, along with chemical dynamics such as energy transfer rates and molecular dynamics with femtosecond time resolution. 2DIR experiments have only become possible with the development of ultrafast lasers and the ability to generate femtosecond infrared pulses.
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.
The Journal of Physical Chemistry Letters is a peer-reviewed scientific journal published by the American Chemical Society. The editor-in-chief is Gregory D. Scholes at Princeton University. The Journal of Physical Chemistry Letters covers research on all aspects of physical chemistry. George C. Schatz was editor-in-chief from 2010 to 2019.
Binary compounds of hydrogen are binary chemical compounds containing just hydrogen and one other chemical element. By convention all binary hydrogen compounds are called hydrides even when the hydrogen atom in it is not an anion. These hydrogen compounds can be grouped into several types.
James Bernhard Anderson was an American chemist and physicist. From 1995 to 2014 he was Evan Pugh Professor of Chemistry and Physics at the Pennsylvania State University. He specialized in Quantum Chemistry by Monte Carlo methods, molecular dynamics of reactive collisions, kinetics and mechanisms of gas phase reactions, and rare-event theory.
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.
Clara Cynthia Benson (1875–1964) was a Canadian chemist, the sole female founder of the American Society for Biological Chemistry and one of the first two women to earn a Ph.D. from the University of Toronto. She later became one of U of T's first two female associate professors. Trained in physical chemistry, she switched focus to biochemistry when lack of job opportunities for female chemists led her to take a position teaching food chemistry as part of U of T's Domestic Science program. She also played a large role in the development of U of T's women's athletics program.
Tamar Seideman is the Dow Chemical Company Professor of Chemistry and Professor of Physics at Northwestern University. She specialises in coherence spectroscopies and coherent control in isolated molecules and dissipative media as well as in ultrafast nanoplasmonics, current-driven phenomena in nanoelectronics and mathematical models.
Patricia Ann Thiel was an American chemist and materials scientist who served as a distinguished professor of chemistry at Iowa State University. She was known for her research on atomic-scale structures and processes on solid surfaces.
Anne Bowen McCoy is a theoretical chemist and her research interests include vibrational spectroscopy, hydrogen bonding, and charge-transfer bands.
Joan-Emma Shea is an American chemist who is a professor at the University of California, Santa Barbara. Her research applies statistical and computational approaches to address biological problems. She is a Fellow of both the American Physical Society and the American Chemical Society, and the editor-in-chief of the Journal of Physical Chemistry.
