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Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
American Chemical Society | 2016| -
Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields
National licenceAmerican Institute of Physics | 2009| -
Inaccurate Conformational Energies Still Hinder Crystal Structure Prediction in Flexible Organic Molecules
American Chemical Society | 2020| -
Ab initio prediction of the polymorph phase diagram for crystalline methanol
Free accessRoyal Society of Chemistry | 2018| -
Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials
Free accessRoyal Society of Chemistry | 2023| -
Rubrene untwisted: common density functional theory calculations overestimate its deviant tendencies
Royal Society of Chemistry | 2021| -
Compressive Sensing in Quantum Chemistry: A Little Computation Goes a Long Way
Free accessAmerican Chemical Society | 2015| -
Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol
Royal Society of Chemistry | 2017| -
Towards reliable ab initio sublimation pressures for organic molecular crystals – are we there yet?
Royal Society of Chemistry | 2019| -
Massively Parallel Implementation of Divide-and-Conquer Jacobi Iterations Using Particle-Mesh Ewald for Force Field Polarization
American Chemical Society | 2018| -
Predicting Organic Crystal Lattice Energies with Chemical Accuracy
American Chemical Society | 2010| -
Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Møller-Plesset perturbation theory
American Institute of Physics | 2015| -
Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization
American Chemical Society | 2011| -
Accidental Degeneracy in Crystalline Aspirin: New Insights from High-Level ab Initio Calculations
American Chemical Society | 2012| -
Fast divide-and-conquer algorithm for evaluating polarization in classical force fields
American Institute of Physics | 2017| -
Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT‑D Accurate Enough?
American Chemical Society | 2012|
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