Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations

Accidental Degeneracy in Crystalline Aspirin: New Insights from High-Level ab Initio Calculations

(2012) Shuhao Wen et al.   CRYSTAL GROWTH & DESIGN

Phase transition between cubic and monoclinic polymorphs of the tetracyanoethylene crystal: the role of temperature and kinetics

(2012) Bohdan Schatschneider et al.   CRYSTENGCOMM

Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT-D Accurate Enough?

(2012) Shuhao Wen et al.   Journal of Chemical Theory and Computation

Improving density functional theory for crystal polymorph energetics

(2012) Christopher R. Taylor et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Practical quantum mechanics-based fragment methods for predicting molecular crystal properties

(2012) Shuhao Wen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Wavefunction-based electron correlation methods for solids

(2012) Carsten Müller et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Collective many-body van der Waals interactions in molecular systems

(2012) R. A. DiStasio et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

Progress in Crystal Structure Prediction

(2011) John Kendrick et al.   CHEMISTRY-A EUROPEAN JOURNAL

Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations

(2011) Noa Marom et al.   CRYSTAL GROWTH & DESIGN

Ab initio lattice dynamics of nonconducting crystals by systematic fragmentation

(2011) Michael A. Collins   JOURNAL OF CHEMICAL PHYSICS

Testing a Variety of Electronic-Structure-Based Methods for the Relative Energies of 5-Formyluracil Crystals

(2011) Matthew Habgood et al.   Journal of Chemical Theory and Computation

Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization

(2011) Shuhao Wen et al.   Journal of Chemical Theory and Computation

Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Møller–Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations

(2011) Lorenzo Maschio et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of Dispersion Corrected Atom Centered Pseudopotentials: Application to Energetic Molecular Crystals

(2011) Radhakrishnan Balu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structures and energetics of electrosprayed uracilnCa2+clusters (n = 14–4) in the gas phase

(2011) Elizabeth A. L. Gillis et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

(2010) O. Anatole von Lilienfeld et al.   JOURNAL OF CHEMICAL PHYSICS

Periodic local Møller–Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets

(2010) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions

(2010) Fuyuki Shimojo et al.   JOURNAL OF CHEMICAL PHYSICS

van der Waals Interactions in Molecular Assemblies from First-Principles Calculations

(2010) Yan Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First-Principles Lattice Energy Calculation of Urea and Hexamine Crystals by a Combination of Periodic DFT and MP2 Two-Body Interaction Energy Calculations

(2010) Seiji Tsuzuki et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D)

(2010) Dan C. Sorescu et al.   Journal of Physical Chemistry C

Failure of Conventional Density Functionals for the Prediction of Molecular Crystal Polymorphism: A Quantum Monte Carlo Study

(2010) Kenta Hongo et al.   Journal of Physical Chemistry Letters

Predicting Organic Crystal Lattice Energies with Chemical Accuracy

(2010) Gregory J. O. Beran et al.   Journal of Physical Chemistry Letters

MP2 versus density-functional theory study of the Compton profiles of crystalline urea

(2010) Alessandro Erba et al.   PHYSICAL REVIEW B

Coupled-cluster and many-body perturbation study of energies, structures, and phonon dispersions of solid hydrogen fluoride

(2009) Olaseni Sode et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields

(2009) Gregory J. O. Beran   JOURNAL OF CHEMICAL PHYSICS

Second-order Mo̸ller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set

(2009) M. Marsman et al.   JOURNAL OF CHEMICAL PHYSICS

Spatially Homogeneous QM/MM for Systems of Interacting Molecules with on-the-Fly ab Initio Force-Field Parametrization

(2009) Ali Sebetci et al.   Journal of Chemical Theory and Computation

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

(2009) Johannes Kästner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab initioCalculation of van der Waals Bonded Molecular Crystals

(2009) Deyu Lu et al.   PHYSICAL REVIEW LETTERS

A Major Advance in Crystal Structure Prediction

(2008) Marcus A. Neumann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

First Principles Computation of Lattice Energies of Organic Solids: The Benzene Crystal

(2008) Ashley L. Ringer et al.   CHEMISTRY-A EUROPEAN JOURNAL

Computational prediction of organic crystal structures and polymorphism

(2008) S. L. Price   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Mercury CSD 2.0– new features for the visualization and investigation of crystal structures

(2008) Clare F. Macrae et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Fast electron-correlation methods for molecular crystals: An application to the α, β1, and β2 modifications of solid formic acid

(2008) So Hirata   JOURNAL OF CHEMICAL PHYSICS

Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs

(2008) Panagiotis G. Karamertzanis et al.   JOURNAL OF CHEMICAL PHYSICS

Fast electron correlation methods for molecular clusters without basis set superposition errors

(2008) Muneaki Kamiya et al.   JOURNAL OF CHEMICAL PHYSICS

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

(2008) Cesare Pisani et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab initioinvestigation of intermolecular interactions in solid benzene

(2008) O. Bludský et al.   PHYSICAL REVIEW B

Ground-State Properties of Crystalline Ice from Periodic Hartree-Fock Calculations and a Coupled-Cluster-Based Many-Body Decomposition of the Correlation Energy

(2008) Andreas Hermann et al.   PHYSICAL REVIEW LETTERS

Predicting Structure of Molecular Crystals from First Principles

(2008) Rafał Podeszwa et al.   PHYSICAL REVIEW LETTERS

B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

(2007) Bartolomeo Civalleri et al.   CRYSTENGCOMM