Related references
Note: Only part of the references are listed.Fragmentation Methods: A Route to Accurate Calculations on Large Systems
Mark S. Gordon et al.
CHEMICAL REVIEWS (2012)
Accidental Degeneracy in Crystalline Aspirin: New Insights from High-Level ab Initio Calculations
Shuhao Wen et al.
CRYSTAL GROWTH & DESIGN (2012)
Phase transition between cubic and monoclinic polymorphs of the tetracyanoethylene crystal: the role of temperature and kinetics
Bohdan Schatschneider et al.
CRYSTENGCOMM (2012)
Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT-D Accurate Enough?
Shuhao Wen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Structures and energetics of electrosprayed uracilnCa2+ clusters (n=14-4) in the gas phase
Elizabeth A. L. Gillis et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Improving density functional theory for crystal polymorph energetics
Christopher R. Taylor et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Practical quantum mechanics-based fragment methods for predicting molecular crystal properties
Shuhao Wen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Wavefunction-based electron correlation methods for solids
Carsten Mueller et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Collective many-body van der Waals interactions in molecular systems
Robert A. DiStasio et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2012)
Progress in Crystal Structure Prediction
John Kendrick et al.
CHEMISTRY-A EUROPEAN JOURNAL (2011)
Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations
Noa Marom et al.
CRYSTAL GROWTH & DESIGN (2011)
Ab initio lattice dynamics of nonconducting crystals by systematic fragmentation
Michael A. Collins
JOURNAL OF CHEMICAL PHYSICS (2011)
Testing a Variety of Electronic-Structure-Based Methods for the Relative Energies of 5-Formyluracil Crystals
Matthew Habgood et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (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)
Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Moller-Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations
Lorenzo Maschio et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Assessment of Dispersion Corrected Atom Centered Pseudopotentials: Application to Energetic Molecular Crystals
Radhakrishnan Balu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Density functional theory with London dispersion corrections
Stefan Grimme
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (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)
Periodic local Moller-Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets
Lorenzo Maschio et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions
Fuyuki Shimojo et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Spatially Homogeneous QM/MM for Systems of Interacting Molecules with on-the-Fly ab Initio Force-Field Parametrization
Ali Sebetci et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
van der Waals Interactions in Molecular Assemblies from First-Principles Calculations
Yan Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
First-Principles Lattice Energy Calculation of Urea and Hexamine Crystals by a Combination of Periodic DFT and MP2 Two-Body Interaction Energy Calculations
Seiji Tsuzuki et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D)
Dan C. Sorescu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Failure of Conventional Density Functionals for the Prediction of Molecular Crystal Polymorphism: A Quantum Monte Carlo Study
Kenta Hongo et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Predicting Organic Crystal Lattice Energies with Chemical Accuracy
Gregory J. O. Beran et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
MP2 versus density-functional theory study of the Compton profiles of crystalline urea
Alessandro Erba et al.
PHYSICAL REVIEW B (2010)
Coupled-Cluster and Many-Body Perturbation Study of Energies, Structures, and Phonon Dispersions of Solid Hydrogen Fluoride
Olaseni Sode et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)
Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields
Gregory J. O. Beran
JOURNAL OF CHEMICAL PHYSICS (2009)
Second-order Moller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set
M. Marsman et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations
Johannes Kaestner et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Ab initio Calculation of van der Waals Bonded Molecular Crystals
Deyu Lu et al.
PHYSICAL REVIEW LETTERS (2009)
A major advance in crystal structure prediction
Marcus A. Neumann et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)
First principles computation of lattice energies of organic solids: The benzene crystal
Ashley L. Ringer et al.
CHEMISTRY-A EUROPEAN JOURNAL (2008)
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
Bartolomeo Civalleri et al.
CRYSTENGCOMM (2008)
Computational prediction of organic crystal structures and polymorphism
S. L. Price
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2008)
Mercury CSD 2.0 -: new features for the visualization and investigation of crystal structures
Clare F. Macrae et al.
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2008)
Fast electron-correlation methods for molecular crystals: An application to the α, β1, and β2 modifications of solid formic acid
So Hirata
JOURNAL OF CHEMICAL PHYSICS (2008)
Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs
Panagiotis G. Karamertzanis et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Fast electron correlation methods for molecular clusters without basis set superposition errors
Muneaki Kamiya et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Periodic local MP2 method for the study of electronic correlation in crystals:: Theory and preliminary applications
Cesare Pisani et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Ab initio investigation of intermolecular interactions in solid benzene
O. Bludsky et al.
PHYSICAL REVIEW B (2008)
Ground-State Properties of Crystalline Ice from Periodic Hartree-Fock Calculations and a Coupled-Cluster-Based Many-Body Decomposition of the Correlation Energy
Andreas Hermann et al.
PHYSICAL REVIEW LETTERS (2008)
Predicting structure of molecular crystals from first principles
Rafal Podeszwa et al.
PHYSICAL REVIEW LETTERS (2008)
Ab initio energies of nonconducting crystals by systematic fragmentation
Heather M. Netzloff et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Fast local-MP2 method with density-fitting for crystals.: II.: Test calculations and application to the carbon dioxide crystal
Denis Usvyat et al.
PHYSICAL REVIEW B (2007)
Electrostatically embedded many-body correlation energy, with applications to the calculation of accurate second-order Moller-Plesset perturbation theory energies for large water clusters
Erin E. Dahlke et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure
Jesper Kleis et al.
PHYSICAL REVIEW B (2007)
Empirically augmented density functional theory for predicting lattice energies of aspirin, acetaminophen polymorphs, and ibuprofen homochiral and racemic crystals
Tonglei Li et al.
PHARMACEUTICAL RESEARCH (2006)
High-accuracy quantum mechanical studies of π-π interactions in benzene dimers
Mutasem Omar Sinnokrot et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Advances in methods and algorithms in a modern quantum chemistry program package
Yihan Shao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Energy ranking of molecular crystals using density functional theory calculations and an empirical van der Waals correction
MA Neumann et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals
R Dovesi et al.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2005)
Polarizable atomic multipole water model for molecular mechanics simulation
PY Ren et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
F Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
The errors in lattice energy minimisation studies: sensitivity to experimental variations in the molecular structure of paracetamol
Theresa Beyer et al.
CRYSTENGCOMM (2000)
Share Paper
