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。Ultrafast shock synthesis of nanocarbon from a liquid precursor
Michael R. Armstrong et al.
NATURE COMMUNICATIONS (2020)
DFTB plus , a software package for efficient approximate density functional theory based atomistic simulations
B. Hourahine et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
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)
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)
Active learning for robust, high-complexity reactive atomistic simulations
Rebecca K. Lindsey et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Calculation of the detonation state of HN3 with quantum accuracy
Cong Huy Pham et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Simulation of Inelastic Neutron Scattering Spectra Using OCLIMAX
Y. Q. Cheng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
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)
Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors
Thomas F. Harrelson et al.
MATERIALS HORIZONS (2019)
Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model
Matthew P. Kroonblawd et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions
Lucas Koziol et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
ChIMES: A Force Matched Potential with Explicit Three-Body Interactions for Molten Carbon
Rebecca K. Lindsey et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
The atomic simulation environment-a Python library for working with atoms
Ask Hjorth Larsen et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2017)
Identifying Atomic Scale Structure in Undoped/Doped Semicrystalline P3HT Using Inelastic Neutron Scattering
Thomas F. Harrelson et al.
MACROMOLECULES (2017)
Doped Organic Transistors
Bjorn Lussem et al.
CHEMICAL REVIEWS (2016)
Ambipolar Charge Transport in Isoindigo-Based Donor-Acceptor Polymers
Romain Stalder et al.
CHEMISTRY OF MATERIALS (2016)
Perspective: Machine learning potentials for atomistic simulations
Joerg Behler
JOURNAL OF CHEMICAL PHYSICS (2016)
Reducing dynamic disorder in small-molecule organic semiconductors by suppressing large-amplitude thermal motions
Steffen Illig et al.
NATURE COMMUNICATIONS (2016)
Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors
Alexander Heck et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
First principles phonon calculations in materials science
Atsushi Togo et al.
SCRIPTA MATERIALIA (2015)
Bulk Heterojunction Solar Cells: Morphology and Performance Relationships
Ye Huang et al.
CHEMICAL REVIEWS (2014)
Flexible metal-organic frameworks
A. Schneemann et al.
CHEMICAL SOCIETY REVIEWS (2014)
A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions
Sriram Goverapet Srinivasan et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures
Nir Goldman et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Engineered doping of organic semiconductors for enhanced thermoelectric efficiency
G-H. Kim et al.
NATURE MATERIALS (2013)
Measurement of molecular motion in organic semiconductors by thermal diffuse electron scattering
Alexander S. Eggeman et al.
NATURE MATERIALS (2013)
Semiconducting π-Conjugated Systems in Field-Effect Transistors: A Material Odyssey of Organic Electronics
Chengliang Wang et al.
CHEMICAL REVIEWS (2012)
Towards polymer-based organic thermoelectric generators
Olga Bubnova et al.
ENERGY & ENVIRONMENTAL SCIENCE (2012)
Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions
Nir Goldman et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Molecular spintronics
Stefano Sanvito
CHEMICAL SOCIETY REVIEWS (2011)
Influences of molecular packing on the charge mobility of organic semiconductors: from quantum charge transfer rate theory beyond the first-order perturbation
Guangjun Nan et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Molecular Semiconductors in Organic Photovoltaic Cells
Alexander W. Hains et al.
CHEMICAL REVIEWS (2010)
Development of a Reactive Force Field for Iron-Oxyhydroxide Systems
Masoud Aryanpour et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Regularization Paths for Generalized Linear Models via Coordinate Descent
Jerome Friedman et al.
JOURNAL OF STATISTICAL SOFTWARE (2010)
Synthesis of Conjugated Polymers for Organic Solar Cell Applications
Yen-Ju Cheng et al.
CHEMICAL REVIEWS (2009)
Multifunctional 3D nanoarchitectures for energy storage and conversion
Debra R. Rolison et al.
CHEMICAL SOCIETY REVIEWS (2009)
The pervasive chemistry of metal-organic frameworks
Jeffrey R. Long et al.
CHEMICAL SOCIETY REVIEWS (2009)
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)
Atomistic Simulations of Heat Transport in Silicon Nanowires
Davide Donadio et al.
PHYSICAL REVIEW LETTERS (2009)
Thermal conductivity of isolated and interacting carbon nanotubes: Comparing results from molecular dynamics and the Boltzmann transport equation
Davide Donadio et al.
PHYSICAL REVIEW LETTERS (2007)
Chemical sensors based on amplifying fluorescent conjugated polymers
Samuel W. Thomas et al.
CHEMICAL REVIEWS (2007)
Modeling of exciton diffusion in amorphous organic thin films
C Madigan et al.
PHYSICAL REVIEW LETTERS (2006)
Measurement of momentum distribution of light atoms and molecules in condensed matter systems using inelastic neutron scattering
C Andreani et al.
ADVANCES IN PHYSICS (2005)
First principles methods using CASTEP
SJ Clark et al.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2005)
Metal-organic frameworks: a new class of porous materials
JLC Rowsell et al.
MICROPOROUS AND MESOPOROUS MATERIALS (2004)
Metal-organic frameworks
SL James
CHEMICAL SOCIETY REVIEWS (2003)
Phonons and related crystal properties from density-functional perturbation theory
S Baroni et al.
REVIEWS OF MODERN PHYSICS (2001)
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
M Elstner et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Conjugated polymer-based chemical sensors
DT McQuade et al.
CHEMICAL REVIEWS (2000)
分享论文
