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。Temperature dependent vibrational dynamics in crystalline para-terphenyl under high pressure
Bohdan Schatschneider et al.
CHEMICAL PHYSICS LETTERS (2012)
Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations
Noa Marom et al.
CRYSTAL GROWTH & DESIGN (2011)
A new parameter for classification of polycyclic aromatic hydrocarbon crystalline motifs: a Hirshfeld surface investigation
Bohdan Schatschneider et al.
CRYSTENGCOMM (2011)
Simulated pressure response of crystalline indole
Bohdan Schatschneider et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Predictability of the polymorphs of small organic compounds: Crystal structure predictions of four benchmark blind test molecules
H. C. Stephen Chan et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids
O. Anatole von Lilienfeld et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test
Graeme M. Day et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2009)
Hirshfeld surface analysis
Mark A. Spackman et al.
CRYSTENGCOMM (2009)
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
Alexandre Tkatchenko et al.
PHYSICAL REVIEW LETTERS (2009)
Phase transitions at high pressure in tetracyanoethylene
R. Mukhopadhyay et al.
SOLID STATE COMMUNICATIONS (2009)
Predicting structure of molecular crystals from first principles
Rafal Podeszwa et al.
PHYSICAL REVIEW LETTERS (2008)
Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces
Joshua J. McKinnon et al.
CHEMICAL COMMUNICATIONS (2007)
A third blind test of crystal structure prediction
GM Day et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2005)
Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 2. Application to transphosphorylation thio effects in solution
BA Gregersen et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Pressure-induced transitions in tetracyanoethylene: a Raman scattering study
R Rao et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2005)
First principles methods using CASTEP
SJ Clark et al.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2005)
Novel tools for visualizing and exploring intermolecular interactions in molecular crystals
JJ McKinnon et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2004)
Crystal structure prediction of small organic molecules: a second blind test
WDS Motherwell et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2002)
Structures of tetracyanoethylene and its tricyanovinyl derivatives with intramolecular charge transfer: A review
LA Chetkina et al.
CRYSTALLOGRAPHY REPORTS (2002)
Optical control of magnetic order in molecule-based magnet Mn(TCNE)x•y(CH2Cl2)
DA Pejakovic et al.
JOURNAL OF APPLIED PHYSICS (2002)
Structural changes in tetracyanoethylene at high pressures: neutron diffraction study
R Mukhopadhyay et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2002)
Simple empirical analytical approximation to the Voigt profile
YY Liu et al.
JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS (2001)
Phonons and related crystal properties from density-functional perturbation theory
S Baroni et al.
REVIEWS OF MODERN PHYSICS (2001)
A test of crystal structure prediction of small organic molecules
JPM Lommerse et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2000)