Cargando…

Semiempirical Methods for Molecular Systems in Strong Magnetic Fields

[Image: see text] A general scheme is presented to extend semiempirical methods to include the effects of arbitrary strength magnetic fields, while maintaining computational efficiency. The approach utilizes three main modifications; a London atomic orbital (LAO) basis set is introduced, field-depen...

Descripción completa

Detalles Bibliográficos
Autores principales:	Cheng, Chi Y., Wibowo-Teale, Andrew M.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10536997/ https://www.ncbi.nlm.nih.gov/pubmed/37672773 http://dx.doi.org/10.1021/acs.jctc.3c00671

Ejemplares similares

An Embedded Fragment Method for Molecules in Strong Magnetic Fields
por: Speake, Benjamin T., et al.
Publicado: (2022)

Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods
por: Wibowo, Meilani, et al.
Publicado: (2021)

Optimizing Molecular Geometries in Strong Magnetic Fields
por: Irons, Tom J. P., et al.
Publicado: (2021)

A semiempirical method optimized for modeling proteins
por: Stewart, James J. P., et al.
Publicado: (2023)

Enhanced semiempirical QM methods for biomolecular interactions
por: Yilmazer, Nusret Duygu, et al.
Publicado: (2015)

Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7
por: Sulimov, A. V., et al.
Publicado: (2017)

Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections
por: Dral, Pavlo O., et al.
Publicado: (2019)

Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
por: Christensen, Anders S., et al.
Publicado: (2016)

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters
por: Dral, Pavlo O., et al.
Publicado: (2016)

Prediction of pKa values using the PM6 semiempirical method
por: Kromann, Jimmy C., et al.
Publicado: (2016)

Improvement of DNA and RNA Sugar Pucker Profiles from Semiempirical Quantum Methods
por: Huang, Ming, et al.
Publicado: (2014)

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties
por: Dral, Pavlo O., et al.
Publicado: (2016)

Calculation of Electron Ionization Mass Spectra with Semiempirical GFNn-xTB Methods
por: Koopman, Jeroen, et al.
Publicado: (2019)

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
por: Stewart, James J. P.
Publicado: (2007)

An investigation into the applicability of the semiempirical method PM7 for modeling the catalytic mechanism in the enzyme chymotrypsin
por: Stewart, James J. P.
Publicado: (2017)

Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations
por: Dral, Pavlo O., et al.
Publicado: (2015)

Revised Semiempirical Approach to Predict the Occurrence of Twinning in Titanium Alloys
por: Rabadia, Chirag Dhirajlal, et al.
Publicado: (2021)

Semiempirical systematics for different hadron-nucleus interaction cross sections
por: Gabriel, T A, et al.
Publicado: (1996)

EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions
por: Margraf, Johannes T., et al.
Publicado: (2015)

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
por: Stewart, James J. P.
Publicado: (2012)

New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling
por: Pérez-Tabero, Sergio, et al.
Publicado: (2021)

Synthesis and Antioxidant Activities of Novel 5-Chlorocurcumin, Complemented by Semiempirical Calculations
por: Al-Amiery, Ahmed A., et al.
Publicado: (2013)

Synthesis, Spectroscopic and Semiempirical Studies of New Quaternary Alkylammonium Conjugates of Sterols
por: Brycki, Bogumił, et al.
Publicado: (2013)

Semiempirical Potential in Kinetics Calculations on the HC(3)N + CN Reaction
por: Valença Ferreira de Aragão, Emília, et al.
Publicado: (2022)

Surface Hopping Dynamics with the Frenkel Exciton Model in a Semiempirical Framework
por: Gil, Eduarda Sangiogo, et al.
Publicado: (2021)

Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics
por: Zhou, Guoqing, et al.
Publicado: (2022)

Random versus Systematic Errors in Reaction Enthalpies Computed Using Semiempirical and Minimal Basis Set Methods
por: Kromann, Jimmy C., et al.
Publicado: (2018)

RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium
por: Dutra, José Diogo L., et al.
Publicado: (2015)

Tests of photon-detection devices in strong magnetic fields
por: Fujii, Y, et al.
Publicado: (1995)

Treating Semiempirical Hamiltonians as Flexible Machine Learning Models Yields Accurate and Interpretable Results
por: Hu, Frank, et al.
Publicado: (2023)

Synthesis, Characterization, Semiempirical and Biological Activities of Organotin(IV) Carboxylates with 4-Piperidinecarboxylic Acid
por: Hussain, Shabbir, et al.
Publicado: (2014)

Semiempirical modeling of the effects of the intrinsic and extrinsic optical phonons on the performance of the graphene-based devices
por: Jalalvandi, Sharare, et al.
Publicado: (2022)

Neutrino oscillations in strong magnetic fields
por: Likhachev, G G, et al.
Publicado: (1994)

Strong and ultrastrong magnetic fields and their applications
por: Herlach, Fritz
Publicado: (1985)

Strongly interacting matter in magnetic fields
por: Kharzeev, Dmitri, et al.
Publicado: (2013)

Quark liberation in strong magnetic fields
por: Eliezer, S
Publicado: (1976)

Deconfinement in the presence of strong magnetic field
por: Lo, Pok Man, et al.
Publicado: (2020)

Properties of mesons in a strong magnetic field
por: Zhang, Rui, et al.
Publicado: (2016)

Instabilities in strong magnetic fields in string theory
por: Kiritsis, Elias, et al.
Publicado: (1995)

Operation of gas photodiodes in strong magnetic fields
por: Majewski, S R, et al.
Publicado: (1983)

Cannot write session to /tmp/vufind_sessions/sess_4n584rt86mdds2g12el1ssnjbt