Cargando…

An Efficient and Accurate Formalism for the Treatment of Large Amplitude Intramolecular Motion

We propose a general approach to describe large amplitude motions (LAM) with multiple degrees of freedom (DOF) in molecules or reaction intermediates, which is useful for the computation of thermochemical or kinetic data. The kinetic part of the LAM Lagrangian is derived using a Z-matrix internal co...

Descripción completa

Detalles Bibliográficos
Autores principales:	Reinisch, Guillaume, Miki, Kenji, Vignoles, Gérard L., Wong, Bryan M., Simmons, Chris S.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2012
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3419465/ https://www.ncbi.nlm.nih.gov/pubmed/22904694 http://dx.doi.org/10.1021/ct300278x

Ejemplares similares

Accurate Determination of Motional Amplitudes in Biomolecules by Solid-State NMR
por: Chevelkov, Veniamin, et al.
Publicado: (2023)

Efficient syntheses of (–)-crinine and (–)-aspidospermidine, and the formal synthesis of (–)-minfiensine by enantioselective intramolecular dearomative cyclization
por: Du, Kang, et al.
Publicado: (2017)

Superstring amplitudes: formal progress and implications for LHC
por: Stephan Stieberger
Publicado: (2008)

Reducing dynamic disorder in small-molecule organic semiconductors by suppressing large-amplitude thermal motions
por: Illig, Steffen, et al.
Publicado: (2016)

Diabatic dynamical approach to large amplitude collective nuclear motion
por: Cassing, W, et al.
Publicado: (1981)

Amplitude-Based Filtering for Video Magnification in Presence of Large Motion
por: Wu, Xiu, et al.
Publicado: (2018)

Mechanistic connotations of restriction of intramolecular motions (RIM)
por: Tu, Yujie, et al.
Publicado: (2021)

Intramolecular carbolithiation of N-allyl-ynamides: an efficient entry to 1,4-dihydropyridines and pyridines – application to a formal synthesis of sarizotan
por: Gati, Wafa, et al.
Publicado: (2012)

Energetics of long quasirotational bands and large amplitude quadrupole collective motion
por: Armstrong, J, et al.
Publicado: (1999)

Large Amplitude Motions of Pyruvic Acid (CH(3)-CO-COOH)
por: Senent, María Luisa, et al.
Publicado: (2021)

Weyl-van-der-Waerden formalism for helicity amplitudes of massive particles
por: Dittmaier, Stefan
Publicado: (1998)

The LAM of the Rings: Large Amplitude Motions in Aromatic Molecules Studied by Microwave Spectroscopy
por: Nguyen, Ha Vinh Lam, et al.
Publicado: (2022)

Amplitude and Temporal Dynamics of Motion Sickness
por: Irmak, Tugrul, et al.
Publicado: (2022)

Highly efficient photothermal nanoagent achieved by harvesting energy via excited-state intramolecular motion within nanoparticles
por: Zhao, Zheng, et al.
Publicado: (2019)

Formal verification - Robust and efficient code: Introduction to Formal Verification
por: ALBERTSSON, Kim
Publicado: (2016)

Formal Verification - Robust and Efficient code: Why Formal Verification
por: ALBERTSSON, Kim
Publicado: (2016)

Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models
por: Sugden, Isaac, et al.
Publicado: (2016)

Skeletal Torsion Tunneling and Methyl Internal Rotation: The Coupled Large Amplitude Motions in Phenyl Acetate
por: Ferres, Lynn, et al.
Publicado: (2022)

Implementation of K-matrix formalism in the D0 -> K_s pi+ pi- amplitude model
por: Petrossian-Byrne, Rudin
Publicado: (2014)

Implementation of K-matrix formalism in the D0 -> K_s pi+pi- amplitude model
por: PETROSSIAN-BYRNE, Rudin
Publicado: (2014)

An efficient and accurate solver for large, sparse neural networks
por: Stolyarov, Roman M, et al.
Publicado: (2015)

Solid-state intramolecular motions in continuous fibers driven by ambient humidity for fluorescent sensors
por: Jiang, Yunmeng, et al.
Publicado: (2020)

Treatment planning and 4D robust evaluation strategy for proton therapy of lung tumors with large motion amplitude
por: Taasti, Vicki Trier, et al.
Publicado: (2021)

Ab Initio Study of the Large Amplitude Motions of Various Monosubstituted Isotopologues of Methylamine (CH(3)-NH(2))
por: Al-Mogren, Muneerah Mogren, et al.
Publicado: (2021)

Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings
por: Gandolfi, Michele, et al.
Publicado: (2023)

Unitarity of the infinite-volume three-particle scattering amplitude arising from a finite-volume formalism
por: Briceño, Raúl A., et al.
Publicado: (2019)

Intramolecular vibrations enhance the quantum efficiency of excitonic energy transfer
por: Duan, Hong-Guang, et al.
Publicado: (2020)

Accurate Encoding and Decoding by Single Cells: Amplitude Versus Frequency Modulation
por: Micali, Gabriele, et al.
Publicado: (2015)

Sequence and intramolecular distance scoring analyses of microbial rhodopsins
por: Asano, Miki, et al.
Publicado: (2016)

Efficient large amplitude primary resonance in in-extensional nanocapacitors: Nonlinear mean curvature component
por: Rahmanian, Sasan, et al.
Publicado: (2019)

Evoking Highly Immunogenic Ferroptosis Aided by Intramolecular Motion‐Induced Photo‐Hyperthermia for Cancer Therapy
por: Chen, Chao, et al.
Publicado: (2022)

HaploRec: efficient and accurate large-scale reconstruction of haplotypes
por: Eronen, Lauri, et al.
Publicado: (2006)

An accurate and efficient method for large-scale SSR genotyping and applications
por: Li, Lun, et al.
Publicado: (2017)

Multiple analysis of the N$_{1}$ + N$_{2}$ --> N$_{3}$ + N$_{4}$ + $\pi$ reaction amplitudes: formalism
por: Van de Wiele, J
Publicado: (1995)

Intramolecular glycosylation
por: Jia, Xiao G, et al.
Publicado: (2017)

Analysis of the relationship between the amplitude of aortic wall motion and heart function
por: Tashiro, Hideki, et al.
Publicado: (2022)

Quadrupole and monopole large amplitude vibrations
por: Balbutsev, E B, et al.
Publicado: (1996)

Organic Polyradicals as Redox Mediators: Effect of Intramolecular Radical Interactions on Their Efficiency
por: Badetti, Elena, et al.
Publicado: (2020)

Efficient Cu-catalyzed intramolecular O-arylation for synthesis of benzoxazoles in water
por: Tang, Yanling, et al.
Publicado: (2020)

Formal SQL tuning for Oracle databases: practical efficiency, efficient practice
por: Nossov, Leonid, et al.
Publicado: (2016)

Cannot write session to /tmp/vufind_sessions/sess_r978h9v3hc094er4p012plqgl2