Libraries of Extremely Localized Molecular Orbitals. 1. Model Molecules Approximation and Molecular Orbitals Transferability

Journal of Chemical Theory and Computation
Benjamin MeyerAlessandro Genoni

Abstract

Despite more and more remarkable computational ab initio results are nowadays continuously obtained for large macromolecular systems, the development of new linear-scaling techniques is still an open and stimulating field of research in theoretical chemistry. In this family of methods, an important role is occupied by those strategies based on the observation that molecules are generally constituted by recurrent functional units with well-defined intrinsic features. In this context, we propose to exploit the notion of extremely localized molecular orbitals (ELMOs) that, due to their strict localization on small molecular fragments (e.g., atoms, bonds, or functional groups), are in principle transferable from one molecule to another. Accordingly, the construction of orbital libraries to almost instantaneously build up approximate wave functions and electron densities of very large systems becomes conceivable. In this work, the ELMOs transferability is further investigated in detail and, furthermore, suitable rules to construct model molecules for the computation of ELMOs to be stored in future databanks are also defined. The obtained results confirm the reliable transferability of the ELMOs and show that electron densities obtai...Continue Reading

References

Mar 1, 1991·Acta Crystallographica. Section A, Foundations of Crystallography·T A JonesM Kjeldgaard
Apr 15, 1993·Physical Review. B, Condensed Matter·X LiD Vanderbilt
Nov 15, 1993·Physical Review. B, Condensed Matter·P OrdejónR M Martin
Mar 18, 1991·Physical Review Letters·W Yang
Mar 25, 1999·Acta Crystallographica. Section D, Biological Crystallography·C JelschA Aubry
Jan 11, 2000·Acta Crystallographica. Section A, Foundations of Crystallography·D Jayatilaka, D J Grimwood
Jan 11, 2000·Acta Crystallographica. Section A, Foundations of Crystallography·D J Grimwood, D Jayatilaka
Apr 10, 2002·Journal of Computational Chemistry·Nicolas FerréJean-Louis Rivail
Apr 19, 2002·Acta Crystallographica. Section A, Foundations of Crystallography·Ian BythewayDylan Jayatilaka
Apr 19, 2002·Acta Crystallographica. Section A, Foundations of Crystallography·Ian BythewayDylan Jayatilaka
Oct 8, 2003·Journal of Computational Chemistry·Thomas E Exner, Paul G Mezey
Jun 30, 2004·Journal of Computational Chemistry·Yun XiangJohn Z H Zhang
Mar 3, 2005·The Journal of Chemical Physics·Xiao He, John Z H Zhang
Apr 7, 2005·Journal of Computational Chemistry·Alessandro GenoniMaurizio Sironi
Apr 23, 2005·Acta Crystallographica. Section A, Foundations of Crystallography·B DittrichP Luger
May 10, 2005·Journal of Computational Chemistry·Toru InabaFumitoshi Sato
Aug 27, 2005·Proceedings of the National Academy of Sciences of the United States of America·Lulu HuangJerome Karle
Dec 14, 2005·Biochemistry·Lulu HuangJerome Karle
Jan 25, 2006·Proceedings of the National Academy of Sciences of the United States of America·Lulu HuangJerome Karle
Jul 15, 2006·The Journal of Physical Chemistry. a·Ye MeiJ Z H Zhang
Oct 24, 2006·Acta Crystallographica. Section D, Biological Crystallography·B DittrichM A Spackman
Feb 16, 2007·Acta Crystallographica. Section A, Foundations of Crystallography·Bartosz ZarychtaChristian Jelsch
Jul 17, 2008·Angewandte Chemie·Birger DittrichPeter Luger
Feb 4, 2009·Proceedings of the National Academy of Sciences of the United States of America·Lulu HuangJerome Karle
Dec 24, 2009·Acta Crystallographica. Section A, Foundations of Crystallography·Martin HudákLukás Bucinský
Apr 20, 2010·Journal of Chemical Theory and Computation·Xiao He, Kenneth M Merz
May 21, 2010·Acta Crystallographica. Section B, Structural Science·Frank H Allen, Ian J Bruno
May 31, 2013·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·B DittrichJ J Holstein
Aug 8, 2014·Accounts of Chemical Research·Kenneth M Merz
Apr 4, 2013·The Journal of Physical Chemistry Letters·Alessandro Genoni
Jul 9, 2013·Journal of Chemical Theory and Computation·Alessandro Genoni
Jan 23, 2016·Journal of Chemical Theory and Computation·Benjamin MeyerAlessandro Genoni

❮ Previous
Next ❯

Citations

Jan 23, 2016·Journal of Chemical Theory and Computation·Benjamin MeyerAlessandro Genoni
Sep 8, 2017·Chemical Science·Simon GrabowskyHans-Beat Bürgi
Mar 1, 2018·Chemistry : a European Journal·Alessandro GenoniSimon Grabowsky
Aug 11, 2018·Chemistry : a European Journal·Alessandro GenoniMaurizio Sironi
Feb 20, 2019·Physical Chemistry Chemical Physics : PCCP·Tymofii Yu Nikolaienko
Nov 7, 2019·Acta Crystallographica. Section A, Foundations and Advances·Alessandro GenoniMaurizio Sironi
Mar 4, 2020·Acta Crystallographica. Section A, Foundations and Advances·Alessandro Genoni
Aug 25, 2020·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Kunal Kumar JhaPaulina Maria Dominiak
Mar 7, 2018·Journal of Applied Crystallography·Michał L ChodkiewiczPaulina Maria Dominiak
Feb 15, 2020·Chemical Science·Alberto FabrizioClemence Corminboeuf
Mar 6, 2021·The Journal of Physical Chemistry. a·Giovanni MacettiAlessandro Genoni
Jul 1, 2021·Journal of Applied Crystallography·Lorraine A MalaspinaSimon Grabowsky
Jul 1, 2021·Journal of Applied Crystallography·Lorraine A MalaspinaSimon Grabowsky
Jul 1, 2021·The Journal of Physical Chemistry. a·Giovanni Macetti, Alessandro Genoni
Jul 2, 2021·Journal of Chemical Theory and Computation·Giovanni Macetti, Alessandro Genoni
May 6, 2020·Journal of Chemical Theory and Computation·Giovanni MacettiAlessandro Genoni
May 20, 2020·Journal of Chemical Theory and Computation·Moritz Bensberg, Johannes Neugebauer
Sep 21, 2019·Journal of Chemical Theory and Computation·Ilda D'AnnessaGiorgio Colombo
Sep 26, 2019·Journal of Chemical Theory and Computation·David Arias-OlivaresAlessandro Genoni
Mar 12, 2019·The Journal of Physical Chemistry Letters·Filippo MarchettiGiorgio Colombo
Jan 30, 2019·ACS Central Science·Andrea GrisafiMichele Ceriotti
Oct 22, 2019·The Journal of Physical Chemistry Letters·Lorraine A MalaspinaAlessandro Genoni
May 30, 2020·Journal of Chemical Theory and Computation·Roberto A BotoJulia Contreras-Garcı A
Sep 21, 2019·The Journal of Physical Chemistry. a·Giovanni Macetti, Alessandro Genoni
Oct 20, 2018·The Journal of Physical Chemistry. a·Benjamin Meyer, Alessandro Genoni
Jul 12, 2019·The Journal of Physical Chemistry. a·Théo LeducBenoît Guillot

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.