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

Computing inelastic neutron scattering spectra from molecular dynamics trajectories

(2021) Thomas F. Harrelson et al.   Scientific Reports

Davis Computational Spectroscopy Workflow—From Structure to Spectra

(2021) L. S. R. Cavalcante et al.   Journal of Chemical Information and Modeling

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

(2020) B. Hourahine et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2020) Chiara Panosetti et al.   Journal of Chemical Theory and Computation

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

(2020) Tomas Kamencek et al.   Journal of Chemical Theory and Computation

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

(2020) Varuni Dantanarayana et al.   Journal of Chemical Theory and Computation

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

(2020) Xiantong Tang et al.   Journal of Physical Chemistry Letters

Epitaxial growth of CH3NH3PbI3 on rubrene single crystal

(2020) Tetsuhiko Miyadera et al.   APL Materials

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

(2020) Martin Stöhr et al.   Journal of Physical Chemistry Letters

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

(2020) Cameron Cook et al.   JOURNAL OF CHEMICAL PHYSICS

Simulation of Inelastic Neutron Scattering Spectra Using OCLIMAX

(2019) Y. Q. Cheng et al.   Journal of Chemical Theory and Computation

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

(2019) Guillaume Schweicher et al.   ADVANCED MATERIALS

Defining Multiple Configurations of Rubrene on a Ag(100) Surface with 5 Å Spatial Resolution via Ultrahigh Vacuum Tip-Enhanced Raman Spectroscopy

(2019) Jeremy F. Schultz et al.   Journal of Physical Chemistry C

Reversible adsorption of nitrogen dioxide within a robust porous metal–organic framework

(2018) Xue Han et al.   NATURE MATERIALS

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

(2018) Haichen Li et al.   Journal of Chemical Theory and Computation

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

(2018) Rebecca K. Lindsey et al.   Journal of Chemical Theory and Computation

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

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Identifying Atomic Scale Structure in Undoped/Doped Semicrystalline P3HT Using Inelastic Neutron Scattering

(2017) Thomas F. Harrelson et al.   MACROMOLECULES

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

(2017) J. S. Smith et al.   Chemical Science

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

(2017) Carlos Cuadrado-Collados et al.   Journal of Materials Chemistry A

A DFT Study on the Electronic Structures and Conducting Properties of Rubrene and its Derivatives in Organic Field-Effect Transistors

(2017) Huipeng Ma et al.   Scientific Reports

The Transient Localization Scenario for Charge Transport in Crystalline Organic Materials

(2016) Simone Fratini et al.   ADVANCED FUNCTIONAL MATERIALS

Water Determines the Structure and Dynamics of Proteins

(2016) Marie-Claire Bellissent-Funel et al.   CHEMICAL REVIEWS

Amp : A modular approach to machine learning in atomistic simulations

(2016) Alireza Khorshidi et al.   COMPUTER PHYSICS COMMUNICATIONS

Realistic molecular model of kerogen’s nanostructure

(2016) Colin Bousige et al.   NATURE MATERIALS

Understanding trends in C–H bond activation in heterogeneous catalysis

(2016) Allegra A. Latimer et al.   NATURE MATERIALS

Decoherence and energy relaxation in the quantum-classical dynamics for charge transport in organic semiconducting crystals: An instantaneous decoherence correction approach

(2015) Wei Si et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) Nir Goldman et al.   Journal of Chemical Theory and Computation

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

(2015) Raghunathan Ramakrishnan et al.   Journal of Chemical Theory and Computation

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

(2015) Alexander Heck et al.   Journal of Chemical Theory and Computation

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Rubrene crystal field-effect mobility modulation via conducting channel wrinkling

(2015) Marcos A. Reyes-Martinez et al.   Nature Communications

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

(2014) Zhigang Shuai et al.   CHEMICAL SOCIETY REVIEWS

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

(2014) Katarzyna B. Koziara et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

(2014) Lee-Ping Wang et al.   Journal of Physical Chemistry Letters

Charge Group Partitioning in Biomolecular Simulation

(2013) Stefan Canzar et al.   JOURNAL OF COMPUTATIONAL BIOLOGY

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

(2013) Linjun Wang et al.   Journal of Physical Chemistry Letters

Effect of Polymorphism, Regioregularity and Paracrystallinity on Charge Transport in Poly(3-hexylthiophene) [P3HT] Nanofibers

(2013) Carl Poelking et al.   MACROMOLECULES

Protein–polyelectrolyte interactions

(2013) A. Basak Kayitmazer et al.   Soft Matter

Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures

(2012) Harald Oberhofer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Alpeshkumar K. Malde et al.   Journal of Chemical Theory and Computation

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

(2011) Wei Huang et al.   Journal of Chemical Theory and Computation

Electron transport in rubrene single-crystal transistors

(2010) Satria Zulkarnaen Bisri et al.   APPLIED PHYSICS LETTERS

Resolution of VISION, a crystal-analyzer spectrometer

(2009) Philip A. Seeger et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT