Anharmonic effects in the low-frequency vibrational modes of aspirin and paracetamol crystals

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