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Henry Rzepa
Henry Stephen Rzepa (born 1950) is a chemist and Emeritus Professor of Computational chemistry at Imperial College London. Education Rzepa was born in London in 1950, was educated at Wandsworth Comprehensive School, and then entered the chemistry department at Imperial College London where he graduated in 1971. He stayed to do a Ph.D. on the physical organic chemistry of indoles supervised by Brian Challis. Career and research After spending three years doing postdoctoral research at the University of Texas at Austin, Texas with Michael Dewar in the then emerging field of computational chemistry, he returned to Imperial College after being appointed a lecturer. He was one of the first to be appointed in the UK in the emerging subject of computational organic chemistry. he is Emeritus Professor of Computational Chemistry. His research interests directed towards combining different types of chemical information tools for solving structural, mechanistic and stereochemi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Companies House
Companies House is the executive agency of the company registrars of the United Kingdom, falling under the remit of the Department for Business, Energy and Industrial Strategy. All forms of companies (as permitted by the Companies Act) are incorporated and registered with Companies House and file specific details as required by legislation. All registered limited companies, including subsidiary, small and inactive companies, must file annual financial statements in addition to annual company returns, and all these are public records. Only some registered unlimited companies (meeting certain conditions) are exempt from this requirement. The United Kingdom has had a system of company registration since 1844. The legislation governing company registration matters is the Companies Act 2006. History 19th century Prior to 1844, companies could only be incorporated through grant of a royal charter, by private act of Parliament, or, from 1834, by letters patent. Few companie ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Lecturer
Lecturer is an List of academic ranks, academic rank within many universities, though the meaning of the term varies somewhat from country to country. It generally denotes an academic expert who is hired to teach on a full- or part-time basis. They may also conduct research. Comparison The table presents a broad overview of the traditional main systems, but there are universities which use a combination of those systems or other titles. Note that some universities in Commonwealth countries have adopted the American system in place of the Commonwealth system. Uses around the world Australia In Australia, the term lecturer may be used informally to refer to anyone who conducts lectures at a university or elsewhere, but formally refers to a specific academic rank. The academic ranks in Australia are similar to those in the UK, with the rank of associate professor roughly equivalent to reader in UK universities. The academic levels in Australia are (in ascending academic level) ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
World Wide Web
The World Wide Web (WWW), commonly known as the Web, is an information system enabling documents and other web resources to be accessed over the Internet. Documents and downloadable media are made available to the network through web servers and can be accessed by programs such as web browsers. Servers and resources on the World Wide Web are identified and located through character strings called uniform resource locators (URLs). The original and still very common document type is a web page formatted in Hypertext Markup Language (HTML). This markup language supports plain text, images, embedded video and audio contents, and scripts (short programs) that implement complex user interaction. The HTML language also supports hyperlinks (embedded URLs) which provide immediate access to other web resources. Web navigation, or web surfing, is the common practice of following such hyperlinks across multiple websites. Web applications are web pages that function as application s ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Internet
The Internet (or internet) is the global system of interconnected computer networks that uses the Internet protocol suite (TCP/IP) to communicate between networks and devices. It is a '' network of networks'' that consists of private, public, academic, business, and government networks of local to global scope, linked by a broad array of electronic, wireless, and optical networking technologies. The Internet carries a vast range of information resources and services, such as the inter-linked hypertext documents and applications of the World Wide Web (WWW), electronic mail, telephony, and file sharing. The origins of the Internet date back to the development of packet switching and research commissioned by the United States Department of Defense in the 1960s to enable time-sharing of computers. The primary precursor network, the ARPANET, initially served as a backbone for interconnection of regional academic and military networks in the 1970s to enable resource shari ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ab Initio Quantum Chemistry Methods
''Ab initio'' quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. ''Ab initio'' means "from first principles" or "from the beginning", implying that the only inputs into an ''ab initio'' calculation are physical constants. ''Ab initio'' quantum chemistry methods attempt to solve the electronic Schrödinger equation given the positions of the nuclei and the number of electrons in order to yield useful information such as electron densities, energies and other properties of the system. The ability to run these calculations has enabled theoretical chemists to solve a range of problems and their importance is highlighted by the awarding of the Nobel prize to John Pople and Walter Kohn. Accuracy and scaling ''Ab initio'' electronic structure method ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
X-ray Crystallography
X-ray crystallography is the experimental science determining the atomic and molecular structure of a crystal, in which the crystalline structure causes a beam of incident X-rays to diffract into many specific directions. By measuring the angles and intensities of these diffracted beams, a crystallographer can produce a three-dimensional picture of the density of electrons within the crystal. From this electron density, the mean positions of the atoms in the crystal can be determined, as well as their chemical bonds, their crystallographic disorder, and various other information. Since many materials can form crystals—such as salts, metals, minerals, semiconductors, as well as various inorganic, organic, and biological molecules—X-ray crystallography has been fundamental in the development of many scientific fields. In its first decades of use, this method determined the size of atoms, the lengths and types of chemical bonds, and the atomic-scale differences among various mat ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Nuclear Magnetic Resonance
Nuclear magnetic resonance (NMR) is a physical phenomenon in which nuclei in a strong constant magnetic field are perturbed by a weak oscillating magnetic field (in the near field) and respond by producing an electromagnetic signal with a frequency characteristic of the magnetic field at the nucleus. This process occurs near resonance, when the oscillation frequency matches the intrinsic frequency of the nuclei, which depends on the strength of the static magnetic field, the chemical environment, and the magnetic properties of the isotope involved; in practical applications with static magnetic fields up to ca. 20 tesla, the frequency is similar to VHF and UHF television broadcasts (60–1000 MHz). NMR results from specific magnetic properties of certain atomic nuclei. Nuclear magnetic resonance spectroscopy is widely used to determine the structure of organic molecules in solution and study molecular physics and crystals as well as non-crystalline materials. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
MNDO
MNDO, or Modified Neglect of Diatomic Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Diatomic Differential Overlap integral approximation. Similarly, this method replaced the earlier MINDO method. It is part of the MOPAC program and was developed in the group of Michael Dewar. It is also part of the AMPAC, GAMESS (US), PC GAMESS, GAMESS (UK), Gaussian, ORCA and CP2K programs. Later, it was essentially replaced by two new methods, PM3 and AM1, which are similar but have different parameterisation methods. The extension by W. Thiel's group, called MNDO/d, which adds d functions, is widely used for organometallic compounds. It is included in GAMESS (UK). MNDOC, also from W. Thiel's group, explicitly adds correlation effects though second order perturbation theory In mathematics and applied mathematics, perturbation theory comprises methods for finding an approximate s ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Orbital
In chemistry, a molecular orbital is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms ''atomic orbital'' and ''molecular orbital'' were introduced by Robert S. Mulliken in 1932 to mean ''one-electron orbital wave functions''. At an elementary level, they are used to describe the ''region'' of space in which a function has a significant amplitude. In an isolated atom, the orbital electrons' location is determined by functions called atomic orbitals. When multiple atoms combine chemically into a molecule, the electrons' locations are determined by the molecule as a whole, so the atomic orbitals combine to form molecular orbitals. The electrons from the constituent atoms occupy the molecular orbitals. Mathematically, molecular orbitals are an approximate solution to the Schrödin ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Chemistry
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. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials. Examples of such properties are structure (i.e., the expected positions of the constituent atoms), absolute and relative (interaction) energies, electronic charge density distributions, dipoles and higher multipole moments, vi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Catalysis
Catalysis () is the process of increasing the rate of a chemical reaction by adding a substance known as a catalyst (). Catalysts are not consumed in the reaction and remain unchanged after it. If the reaction is rapid and the catalyst recycles quickly, very small amounts of catalyst often suffice; mixing, surface area, and temperature are important factors in reaction rate. Catalysts generally react with one or more reactants to form intermediates that subsequently give the final reaction product, in the process of regenerating the catalyst. Catalysis may be classified as either homogeneous, whose components are dispersed in the same phase (usually gaseous or liquid) as the reactant, or heterogeneous, whose components are not in the same phase. Enzymes and other biocatalysts are often considered as a third category. Catalysis is ubiquitous in chemical industry of all kinds. Estimates are that 90% of all commercially produced chemical products involve catalysts at some s ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Organometallic Chemistry
Organometallic chemistry is the study of organometallic compounds, chemical compounds containing at least one chemical bond between a carbon atom of an organic molecule and a metal, including alkali, alkaline earth, and transition metals, and sometimes broadened to include metalloids like boron, silicon, and selenium, as well. Aside from bonds to organyl fragments or molecules, bonds to 'inorganic' carbon, like carbon monoxide (metal carbonyls), cyanide, or carbide, are generally considered to be organometallic as well. Some related compounds such as transition metal hydrides and metal phosphine complexes are often included in discussions of organometallic compounds, though strictly speaking, they are not necessarily organometallic. The related but distinct term " metalorganic compound" refers to metal-containing compounds lacking direct metal-carbon bonds but which contain organic ligands. Metal β-diketonates, alkoxides, dialkylamides, and metal phosphine complexes are repres ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
