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。Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
Gregory J. O. Beran
CHEMICAL REVIEWS (2016)
Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy
Yonaton N. Heit et al.
CHEMICAL SCIENCE (2016)
How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?
Yonaton N. Heit et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)
Report on the sixth blind test of organic crystal structure prediction methods
Anthony M. Reilly et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)
A solid-solid phase transition in carbon dioxide at high pressures and intermediate temperatures (vol 4, 2647, 2013)
Jinjin Li et al.
NATURE COMMUNICATIONS (2015)
Ab Initio Molecular Crystal Structures, Spectra, and Phase Diagrams
So Hirata et al.
ACCOUNTS OF CHEMICAL RESEARCH (2014)
Exploiting Space-Group Symmetry in Fragment-Based Molecular Crystal Calculations
Yonaton Heit et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2014)
Structure and compressibility of the high-pressure molecular phase II of carbon dioxide
Frederic Datchi et al.
PHYSICAL REVIEW B (2014)
Polymorph Identification and Crystal Structure Determination by a Combined Crystal Structure Prediction and Transmission Electron Microscopy Approach
Mark D. Eddleston et al.
CHEMISTRY-A EUROPEAN JOURNAL (2013)
Pressure dependent stability and structure of carbon dioxide-A density functional study including long-range corrections
Sebastian Gohr et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Fermi resonance in solid CO2 under pressure
Olaseni Sode et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Physical and chemical transformations of highly compressed carbon dioxide at bond energies
Choong-Shik Yoo
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications
Qiang Zhu et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2012)
Second-order many-body perturbation study of ice Ih
Xiao He et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations
Kaushik D. Nanda et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Automation of AMOEBA polarizable force field parameterization for small molecules
Johnny C. Wu et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
Phase diagram of carbon dioxide: update and challenges
Choong-Shik Yoo et al.
HIGH PRESSURE RESEARCH (2011)
Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization
Shuhao Wen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Equation of state and anharmonicity of carbon dioxide phase I up to 12 GPa and 800 K
Valentina M. Giordano et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Current Status of the AMOEBA Polarizable Force Field
Jay W. Ponder et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Predicting Organic Crystal Lattice Energies with Chemical Accuracy
Gregory J. O. Beran et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Structure of Carbon Dioxide Phase IV: Breakdown of the Intermediate Bonding State Scenario
Frederic Datchi et al.
PHYSICAL REVIEW LETTERS (2009)
Mercury CSD 2.0 -: new features for the visualization and investigation of crystal structures
Clare F. Macrae et al.
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2008)
Molecular carbon dioxide at high pressure and high temperature
V. M. Giordano et al.
EPL (2007)
Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules
Jens Antony et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
High-pressure molecular phases of solid carbon dioxide
SA Bonev et al.
PHYSICAL REVIEW LETTERS (2003)
Crystal structure of bent carbon dioxide phase IV
JH Park et al.
PHYSICAL REVIEW B (2003)
Phase diagram of carbon dioxide: Evidence for a new associated phase
V Iota et al.
PHYSICAL REVIEW LETTERS (2001)
分享论文
