Anharmonic effects in the low-frequency vibrational modes of aspirin and paracetamol crystals
出版年份 2019 全文链接
标题
Anharmonic effects in the low-frequency vibrational modes of aspirin and paracetamol crystals
作者
关键词
-
出版物
PHYSICAL REVIEW MATERIALS
Volume 3, Issue 5, Pages -
出版商
American Physical Society (APS)
发表日期
2019-05-18
DOI
10.1103/physrevmaterials.3.053605
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。- Reliable and practical computational description of molecular crystal polymorphs
- (2019) Johannes Hoja et al. Science Advances
- The Interplay of Structure and Dynamics in the Raman Spectrum of Liquid Water over the Full Frequency and Temperature Range
- (2018) Tobias Morawietz et al. Journal of Physical Chemistry Letters
- All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT
- (2018) Honghui Shang et al. NEW JOURNAL OF PHYSICS
- First-principles stability ranking of molecular crystal polymorphs with the DFT+MBD approach
- (2018) Johannes Hoja et al. FARADAY DISCUSSIONS
- Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations
- (2017) Jan Gerit Brandenburg et al. Journal of Physical Chemistry Letters
- Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography
- (2016) Gregory J. O. Beran et al. ACCOUNTS OF CHEMICAL RESEARCH
- The potential of computed crystal energy landscapes to aid solid-form development
- (2016) Sarah L. Price et al. DRUG DISCOVERY TODAY
- Thermodynamic Properties of Molecular Crystals Calculated within the Quasi-Harmonic Approximation
- (2016) Ctirad Červinka et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Born–Oppenheimer Molecular Dynamics Study on Proton Dynamics of Strong Hydrogen Bonds in Aspirin Crystals, with Emphasis on Differences between Two Crystal Forms
- (2016) Mateusz Z. Brela et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Modelling temperature-dependent properties of polymorphic organic molecular crystals
- (2016) Jonas Nyman et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol
- (2016) Mariana Rossi et al. PHYSICAL REVIEW LETTERS
- First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure
- (2016) Johannes Hoja et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?
- (2016) Yonaton N. Heit et al. Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials
- Report on the sixth blind test of organic crystal structure prediction methods
- (2016) Anthony M. Reilly et al. Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials
- Effects of volumetric expansion in molecular crystals: A quantum mechanical investigation on aspirin and paracetamol most stable polymorphs
- (2015) Kapil Adhikari et al. CHEMICAL PHYSICS LETTERS
- High-pressure polymorphism of acetylsalicylic acid (aspirin): Raman spectroscopy
- (2015) Ethan L. Crowell et al. JOURNAL OF MOLECULAR STRUCTURE
- First principles phonon calculations in materials science
- (2015) Atsushi Togo et al. SCRIPTA MATERIALIA
- Sampling microcanonical ensembles of trajectories using harmonic approximation in internal coordinates
- (2014) Vladimir V. Rybkin et al. JOURNAL OF CHEMICAL PHYSICS
- Long-range correlation energy calculated from coupled atomic response functions
- (2014) Alberto Ambrosetti et al. JOURNAL OF CHEMICAL PHYSICS
- Many-body van der Waals interactions in molecules and condensed matter
- (2014) Robert A DiStasio et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Terahertz Vibrations and Hydrogen-Bonded Networks in Crystals
- (2014) Masae Takahashi Crystals
- Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations
- (2013) Anders Østergaard Madsen et al. ACTA CRYSTALLOGRAPHICA SECTION A
- Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length
- (2013) Mariana Rossi et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Polymorph Discrimination Using Low Wavenumber Raman Spectroscopy
- (2013) Saikat Roy et al. ORGANIC PROCESS RESEARCH & DEVELOPMENT
- Polymorphism, what it is and how to identify it: a systematic review
- (2013) Jean-Pierre Brog et al. RSC Advances
- Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach
- (2013) Arrigo Calzolari et al. Scientific Reports
- Accurate and Efficient Method for Many-Body van der Waals Interactions
- (2012) Alexandre Tkatchenko et al. PHYSICAL REVIEW LETTERS
- Paracetamol Form II: An Elusive Polymorph through Facile Multicomponent Crystallization Routes
- (2011) Lynne H. Thomas et al. CRYSTAL GROWTH & DESIGN
- Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics Simulations
- (2011) Gerald Mathias et al. Journal of Chemical Theory and Computation
- Infrared Spectroscopy of Fluxional Molecules from (ab Initio) Molecular Dynamics: Resolving Large-Amplitude Motion, Multiple Conformations, and Permutational Symmetries
- (2011) Gerald Mathias et al. Journal of Chemical Theory and Computation
- Interaction anisotropy and shear instability of aspirin polymorphs established by nanoindentation
- (2011) Sunil Varughese et al. Chemical Science
- Current approaches to predicting molecular organic crystal structures
- (2011) Graeme M. Day Crystallography Reviews
- Single crystals of aspirin form II: crystallisation and stability
- (2010) Andrew D. Bond et al. CRYSTENGCOMM
- Ab initio molecular simulations with numeric atom-centered orbitals
- (2009) Volker Blum et al. COMPUTER PHYSICS COMMUNICATIONS
- Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
- (2009) Marcus Aurelius Neumann et al. CRYSTENGCOMM
- Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism
- (2008) Sarah (Sally) L. Price ACCOUNTS OF CHEMICAL RESEARCH
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started