4.7 Article

Comparing the Expense and Accuracy of Methods to Simulate Atomic Vibrations in Rubrene

Related references

Note: Only part of the references are listed.
Article Multidisciplinary Sciences

Computing inelastic neutron scattering spectra from molecular dynamics trajectories

Thomas F. Harrelson et al.

Summary: Inelastic neutron scattering provides weighted density of phonon modes and has the potential to offer detailed morphological information. Researchers have proposed a method for direct comparison between INS data and molecular dynamics simulations, but improvements are needed in the classical force field for accurate interpretation of morphology.

SCIENTIFIC REPORTS (2021)

Article Chemistry, Medicinal

Davis Computational Spectroscopy Workflow-From Structure to Spectra

L. S. R. Cavalcante et al.

Summary: This translation describes an automated workflow using various atomic simulation tools to investigate the relationship between atomic structure, material properties, and inelastic neutron scattering spectra. It employs DFT and DFTB to optimize structures, calculate force constants, and compute phonon frequencies for accurate INS spectrum simulation. With the ChIMES method, the accuracy of DFTB simulations is improved while reducing computational expenses, demonstrating transferability and high accuracy across different materials.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)

Review Chemistry, Multidisciplinary

Correlated disorder in metal-organic frameworks

Emily G. Meekel et al.

Summary: This study examines the importance of correlated disorder in metal-organic frameworks (MOFs), with a focus on vacancy arrangements, composition, and linker orientations in canonical systems. The link to physical and chemical properties is explored, along with the various experimental and computational tools available for characterizing and interpreting correlated disorder in MOFs.

CRYSTENGCOMM (2021)

Article Chemistry, Physical

Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression

Chiara Panosetti et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene

Tomas Kamencek et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched Potentials

Varuni Dantanarayana et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Achievement of High-Level Reverse Intersystem Crossing in Rubrene-Doped Organic Light-Emitting Diodes

Xiantong Tang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

Article Nanoscience & Nanotechnology

Epitaxial growth of CH3NH3PbI3 on rubrene single crystal

Tetsuhiko Miyadera et al.

APL MATERIALS (2020)

Article Chemistry, Physical

Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks

Martin Stoehr et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

Article Chemistry, Physical

Reduced-cost supercell approach for computing accurate phonon density of states in organic crystals

Cameron Cook et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Simulation of Inelastic Neutron Scattering Spectra Using OCLIMAX

Y. Q. Cheng et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Chemistry, Multidisciplinary

Chasing the Killer Phonon Mode for the Rational Design of Low-Disorder, High-Mobility Molecular Semiconductors

Guillaume Schweicher et al.

ADVANCED MATERIALS (2019)

Article Chemistry, Physical

Application of the ChIMES Force Field to Nonreactive Molecular Systems: Water at Ambient Conditions

Rebecca K. Lindsey et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Chemistry, Multidisciplinary

Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors

Thomas F. Harrelson et al.

MATERIALS HORIZONS (2019)

Article Chemistry, Physical

A Density Functional Tight Binding Layer for Deep Learning of Chemical Hamiltonians

Haichen Li et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Chemistry, Physical

Understanding trends in C-H bond activation in heterogeneous catalysis

Allegra A. Latimer et al.

NATURE MATERIALS (2017)

Review Physics, Condensed Matter

The atomic simulation environment-a Python library for working with atoms

Ask Hjorth Larsen et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2017)

Article Chemistry, Multidisciplinary

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

J. S. Smith et al.

CHEMICAL SCIENCE (2017)

Article Chemistry, Physical

Understanding the breathing phenomena in nano-ZIF-7 upon gas adsorption

Carlos Cuadrado-Collados et al.

JOURNAL OF MATERIALS CHEMISTRY A (2017)

Article Chemistry, Physical

Singlet Fission in Rubrene Derivatives: Impact of Molecular Packing

Christopher Sutton et al.

CHEMISTRY OF MATERIALS (2017)

Article Chemistry, Multidisciplinary

The Transient Localization Scenario for Charge Transport in Crystalline Organic Materials

Simone Fratini et al.

ADVANCED FUNCTIONAL MATERIALS (2016)

Review Chemistry, Multidisciplinary

Water Determines the Structure and Dynamics of Proteins

Marie-Claire Bellissent-Funel et al.

CHEMICAL REVIEWS (2016)

Article Computer Science, Interdisciplinary Applications

Amp: A modular approach to machine learning in atomistic simulations

Alireza Khorshidi et al.

COMPUTER PHYSICS COMMUNICATIONS (2016)

Article Chemistry, Physical

Realistic molecular model of kerogen's nanostructure

Colin Bousige et al.

NATURE MATERIALS (2016)

Article Chemistry, Physical

Using Force-Matched Potentials To Improve the Accuracy of Density Functional Tight Binding for Reactive Conditions

Nir Goldman et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

Raghunathan Ramakrishnan et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors

Alexander Heck et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Nanoscience & Nanotechnology

First principles phonon calculations in materials science

Atsushi Togo et al.

SCRIPTA MATERIALIA (2015)

Article Multidisciplinary Sciences

Rubrene crystal field-effect mobility modulation via conducting channel wrinkling

Marcos A. Reyes-Martinez et al.

NATURE COMMUNICATIONS (2015)

Review Chemistry, Multidisciplinary

From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation

Zhigang Shuai et al.

CHEMICAL SOCIETY REVIEWS (2014)

Article Biochemistry & Molecular Biology

Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies

Katarzyna B. Koziara et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2014)

Article Chemistry, Physical

Building Force Fields: An Automatic, Systematic, and Reproducible Approach

Lee-Ping Wang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)

Article Biochemical Research Methods

Charge Group Partitioning in Biomolecular Simulation

Stefan Canzar et al.

JOURNAL OF COMPUTATIONAL BIOLOGY (2013)

Article Chemistry, Physical

Flexible Surface Hopping Approach to Model the Crossover from Hopping to Band-like Transport in Organic Crystals

Linjun Wang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)

Review Chemistry, Physical

Protein-polyelectrolyte interactions

A. Basak Kayitmazer et al.

SOFT MATTER (2013)

Article Chemistry, Physical

An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0

Alpeshkumar K. Malde et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

Validation of the GROMOS 54A7 Force Field with Respect to β-Peptide Folding

Wei Huang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Physics, Applied

Electron transport in rubrene single-crystal transistors

Satria Zulkarnaen Bisri et al.

APPLIED PHYSICS LETTERS (2010)

Article Instruments & Instrumentation

Resolution of VISION, a crystal-analyzer spectrometer

Philip A. Seeger et al.

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT (2009)

Article Physics, Multidisciplinary

Generalized neural-network representation of high-dimensional potential-energy surfaces

Joerg Behler et al.

PHYSICAL REVIEW LETTERS (2007)