Chemistry Computational chemistry


25 Apr 2022
Researchers overcome computational limitations to predict the starting materials of multi-step reactions using only information about the target product molecule.
14 Mar 2022
Researchers aim to streamline the time- and resource-intensive process of screening ligands during catalyst design by using virtual ligands.
28 Feb 2022
Scientists developed a procedure to reproduce the double peak feature of x-ray emission spectroscopy (XES) spectra in liquid water.
16 Feb 2022
Through numerical simulations, a researcher details the discovery of a new isolated skyrmion with a half-integer topological quantum number in the ferromagnetic phase of the magnetic quantum fluid Bose-Einstein condensate (BEC). The new skyrmion is generated by applying a spin current to a magnetic domain wall and it has an eccentric (off-center) spin singularity inside it.
Chemoenzymatic synthesis and physico-chemical and biological functions of monocyclic polyketide compound, lankacyclinone C
31 Jan 2022
Garden soil houses a variety of bacteria and their natural byproducts — including one that may help halt tumor growth. Lankacidins are molecules that can be isolated from Strepomyces rochei, a common bacterium in soil. In addition to antimicrobial properties, a type of lankacidins, called lankacidin C, can inhibit tumor activity in various cancer cell lines, including leukemia, melanoma, ovarian and breast cancers. Lankacidin C offers a potential foundation on which to design anticancer drugs, but its structure is complicated and difficult to manipulate, according to an international research group. The same group recently identified where antitumor activity is housed on the molecule and has now used that information to simplify lankacidin as a potential starting point to engineer treatments.
26 Nov 2021
In a continuing effort to improve upon previous work, a research team at the Graduate School of Science, Osaka City University, have applied their recently developed Bayesian phase difference estimation quantum algorithm to perform full configuration interaction (full-CI) calculations of atoms and molecules without simulating the time evolution of the wave function conditional on an ancillary qubit. Superior to conventional methods in terms of parallel execution of quantum gates during quantum computing, this new algorithm is expected to be much easier to implement in actual quantum computers.
02 Sep 2021
Researchers have developed a general quantum algorithm that can directly calculate the energy difference of an atom and molecule using a quantum computer. By avoiding the need to calculate the total molecular energies, the general algorithm is expected to be applied not only to quantum chemical calculations but also to various physical and mathematical problems, which are intractable with nowadays classical computers.
17 Mar 2021
Researchers improve their newly established quantum algorithm, bringing it to one-tenth the computational cost of Quantum Phase Estimation, and use it to directly calculate the vertical ionization energies of light atoms and molecules such as CO, O2, CN, F2, H2O, NH3 within 0.1 electron volts of precision.
18 Jan 2021
Researchers at Osaka City University use quantum superposition states and Bayesian inference to create a quantum algorithm, easily executable on quantum computers, that accurately and directly calculates energy differences between the electronic ground and excited spin states of molecular systems in polynomial time.
31 Dec 2019
A research team, affiliated with South Korea's Ulsan National Institute of Science and Technology (UNIST) has unveiled a novel algorithm that identifies optimal pairs for composing metal-organic frameworks (MOFs).


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Hira Khalid is an associate professor at the Department of Chemistry of Forman Christian College University, Lahore, Pakistan.