Efficient Calculation of Anharmonic Vibrational Spectra of Large Molecules with Localized Modes
出版年份 2014 全文链接
标题
Efficient Calculation of Anharmonic Vibrational Spectra of Large Molecules with Localized Modes
作者
关键词
-
出版物
CHEMPHYSCHEM
Volume 15, Issue 15, Pages 3365-3377
出版商
Wiley
发表日期
2014-07-31
DOI
10.1002/cphc.201402251
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Optimized coordinates in vibrational coupled cluster calculations
- (2014) Bo Thomsen et al. JOURNAL OF CHEMICAL PHYSICS
- Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers
- (2014) Teresa Fornaro et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Insight into the Packing Pattern of β2 Fibrils: A Model Study of Glutamic Acid Rich Oligomers with 13C Isotopic Edited Vibrational Spectroscopy
- (2013) Heng Chi et al. BIOMACROMOLECULES
- On-the-fly ab intito calculations of anharmonic vibrational frequencies: Local-monomer theory and application to HCl clusters
- (2013) John S. Mancini et al. JOURNAL OF CHEMICAL PHYSICS
- Robustness of Frequency, Transition Dipole, and Coupling Maps for Water Vibrational Spectroscopy
- (2013) S. M. Gruenbaum et al. Journal of Chemical Theory and Computation
- Solvent Effects in Calculated Vibrational Raman Optical Activity Spectra of α-Helices
- (2013) Sandra Luber JOURNAL OF PHYSICAL CHEMISTRY A
- Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications
- (2013) Tapta Kanchan Roy et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Computing vibrational spectra from ab initio molecular dynamics
- (2013) Martin Thomas et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
- (2013) Vincenzo Barone et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Protein Dynamics Studied with Ultrafast Two-Dimensional Infrared Vibrational Echo Spectroscopy
- (2012) Megan C. Thielges et al. ACCOUNTS OF CHEMICAL RESEARCH
- Three-Dimensional Structures by Two-Dimensional Vibrational Spectroscopy
- (2012) Amanda Remorino et al. ACCOUNTS OF CHEMICAL RESEARCH
- Optimized coordinates for anharmonic vibrational structure theories
- (2012) Kiyoshi Yagi et al. JOURNAL OF CHEMICAL PHYSICS
- Coupled-monomers in molecular assemblies: Theory and application to the water tetramer, pentamer, and ring hexamer
- (2012) Yimin Wang et al. JOURNAL OF CHEMICAL PHYSICS
- Single-conformation infrared spectra of model peptides in the amide I and amide II regions: Experiment-based determination of local mode frequencies and inter-mode coupling
- (2012) Evan G. Buchanan et al. JOURNAL OF CHEMICAL PHYSICS
- Transferability of Various Molecular Property Tensors in Vibrational Spectroscopy
- (2012) Shigeki Yamamoto et al. Journal of Chemical Theory and Computation
- MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations
- (2012) Thomas Weymuth et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Normal mode analysis of molecular motions in curvilinear coordinates on a non-Eckart body-frame: an application to protein torsion dynamics
- (2012) Janne Pesonen et al. JOURNAL OF MATHEMATICAL CHEMISTRY
- Conformational Dynamics and Stability of HP35 Studied with 2D IR Vibrational Echoes
- (2012) Jean K. Chung et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Two-dimensional infrared spectroscopy reveals the complex behaviour of an amyloid fibril inhibitor
- (2012) Chris T. Middleton et al. Nature Chemistry
- Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations
- (2012) Ove Christiansen PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Spectroscopic and theoretical investigations of adenosine 5′-diphosphate and adenosine 5′-triphosphate dianions in the gas phase
- (2012) Florian Schinle et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Theoretical Study of the Raman Optical Activity Spectra of 310-Helical Polypeptides
- (2011) Christoph R. Jacob CHEMPHYSCHEM
- Toward anharmonic computations of vibrational spectra for large molecular systems
- (2011) Vincenzo Barone et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Solvent and conformation dependence of amide I vibrations in peptides and proteins containing proline
- (2011) Santanu Roy et al. JOURNAL OF CHEMICAL PHYSICS
- Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
- (2011) Yimin Wang et al. JOURNAL OF CHEMICAL PHYSICS
- The Role of Anharmonicity in Hydrogen-Bonded Systems: The Case of Water Clusters
- (2011) Berhane Temelso et al. Journal of Chemical Theory and Computation
- Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides
- (2011) Noah S. Bieler et al. Journal of Chemical Theory and Computation
- PyADF - A scripting framework for multiscale quantum chemistry
- (2011) Christoph R. Jacob et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Tracking of the Polyproline Folding by Density Functional Computations and Raman Optical Activity Spectra
- (2011) Václav Profant et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Vibrational optical activity
- (2010) Laurence D. Barron et al. CHEMICAL PHYSICS LETTERS
- Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters
- (2010) Yimin Wang et al. CHEMICAL PHYSICS LETTERS
- Understanding the Signatures of Secondary-Structure Elements in Proteins with Raman Optical Activity Spectroscopy
- (2010) Christoph R. Jacob et al. CHEMISTRY-A EUROPEAN JOURNAL
- Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: Application to small water clusters
- (2010) D. Bégué et al. JOURNAL OF CHEMICAL PHYSICS
- Analysis of Vibrational Raman Optical Activity Signatures of the (TG)Nand (GG)NConformations of Isotactic Polypropylene Chains in Terms of Localized Modes
- (2010) Vincent Liégeois et al. JOURNAL OF PHYSICAL CHEMISTRY A
- A Local-Mode Model for Understanding the Dependence of the Extended Amide III Vibrations on Protein Secondary Structure
- (2010) Thomas Weymuth et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Computational Vibrational Spectroscopy of Peptides and Proteins in One and Two Dimensions
- (2009) Jonggu Jeon et al. ACCOUNTS OF CHEMICAL RESEARCH
- Coherent Multidimensional Vibrational Spectroscopy of Biomolecules: Concepts, Simulations, and Challenges
- (2009) Wei Zhuang et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Toward large scale vibrational configuration interaction calculations
- (2009) Michael Neff et al. JOURNAL OF CHEMICAL PHYSICS
- Localizing normal modes in large molecules
- (2009) Christoph R. Jacob et al. JOURNAL OF CHEMICAL PHYSICS
- Intensity tracking for theoretical infrared spectroscopy of large molecules
- (2009) Sandra Luber et al. JOURNAL OF CHEMICAL PHYSICS
- Predicting the Influence of Shape, Size, and Internal Structure of CO Aerosol Particles on Their Infrared Spectra
- (2009) George Firanescu et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Analysis of Secondary Structure Effects on the IR and Raman Spectra of Polypeptides in Terms of Localized Vibrations
- (2009) Christoph R. Jacob et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Theoretical Raman Optical Activity Study of the β Domain of Rat Metallothionein
- (2009) Sandra Luber et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Intramolecular vibrational frequencies of water clusters (H2O)n (n=2–5): Anharmonic analyses using potential functions based on the scaled hypersphere search method
- (2008) Yu Watanabe et al. JOURNAL OF CHEMICAL PHYSICS
- Selective calculation of high-intensity vibrations in molecular resonance Raman spectra
- (2008) Karin Kiewisch et al. JOURNAL OF CHEMICAL PHYSICS
- On the number of significant mode-mode anharmonic couplings in vibrational calculations: Correlation-corrected vibrational self-consistent field treatment of di-, tri-, and tetrapeptides
- (2008) Liat Pele et al. JOURNAL OF CHEMICAL PHYSICS
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now