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Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Anisotropic Mobilities in Organic Semiconductors
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Structures and energetics of electrosprayed uracil n Ca 2+ clusters (n = 14–4) in the gas phase
inferred← citeshttps://doi.org/10.1039/c2cp23927bopenalex-snapshot
Cryscor: a program for the post-Hartree–Fock treatment of periodic systems
inferred← citeshttps://doi.org/10.1039/c2cp23949copenalex-snapshot
Practical quantum mechanics-based fragment methods for predicting molecular crystal properties
inferred← citeshttps://doi.org/10.1039/c2cp24090dopenalex-snapshot
Improving density functional theory for crystal polymorph energetics
inferred← citeshttps://doi.org/10.1039/c2cp24113gopenalex-snapshot
Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer
inferred← citeshttps://doi.org/10.1039/c3ce41758aopenalex-snapshot
Oxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigation
inferred← citeshttps://doi.org/10.1039/c3cp52734dopenalex-snapshot
First principles prediction of an insensitive high energy density material
inferred← citeshttps://doi.org/10.1039/c5sc00410aopenalex-snapshot
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
inferred← citeshttps://doi.org/10.1039/c5sc03014eopenalex-snapshot
Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy
inferred← citeshttps://doi.org/10.1039/c6cp01831aopenalex-snapshot
Benchmark fragment-based 1 H, 13 C, 15 N and 17 O chemical shift predictions in molecular crystals
inferred← citeshttps://doi.org/10.1039/c7cp06605hopenalex-snapshot
Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol
inferred← citeshttps://doi.org/10.1039/c7sc03267fopenalex-snapshot
Theoretical predictions suggest carbon dioxide phases III and VII are identical
inferred← citeshttps://doi.org/10.1039/c8fd00048dopenalex-snapshot
Identifying pragmatic quasi-harmonic electronic structure approaches for modeling molecular crystal thermal expansion
inferred← citeshttps://doi.org/10.1039/c9cp01572hopenalex-snapshot
Towards reliable ab initio sublimation pressures for organic molecular crystals – are we there yet?
inferred← citeshttps://doi.org/10.1039/c9sc05689kopenalex-snapshot
Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods
inferred← citeshttps://doi.org/10.1039/d0cp00502aopenalex-snapshot
Extension and evaluation of the D4 London-dispersion model for periodic systems
inferred← citeshttps://doi.org/10.1039/d2cp04539gopenalex-snapshot
Accurate quantum-chemical fragmentation calculations for ion–water clusters with the density-based many-body expansion
inferred← citeshttps://doi.org/10.1039/d4sc05955gopenalex-snapshot
Delocalization error poisons the density-functional many-body expansion
inferred← citeshttps://doi.org/10.1039/d6sc03725aopenalex-snapshot
Regioisomeric carbazole–dicyano–dioxin AIDF emitters for efficient triplet harvesting, two-photon absorption and bioimaging
inferred← citeshttps://doi.org/10.1063/1.3688232openalex-snapshot
Communication: Variational many-body expansion: Accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization method
inferred← citeshttps://doi.org/10.1063/1.4764063openalex-snapshot
Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations
inferred← citeshttps://doi.org/10.1063/1.4789421openalex-snapshot
Many-body dispersion interactions from the exchange-hole dipole moment model
inferred← citeshttps://doi.org/10.1063/1.4809981openalex-snapshot
Accelerating MP2C dispersion corrections for dimers and molecular crystals
inferred← citeshttps://doi.org/10.1063/1.4819774openalex-snapshot
Communication: Constructing an implicit quantum mechanical/molecular mechanics solvent model by coarse-graining explicit solvent
inferred← citeshttps://doi.org/10.1063/1.4829898openalex-snapshot
Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method
inferred← citeshttps://doi.org/10.1063/1.4869686openalex-snapshot
Communication: Resolving the three-body contribution to the lattice energy of crystalline benzene: Benchmark results from coupled-cluster theory
inferred← citeshttps://doi.org/10.1063/1.4890439openalex-snapshot
Double-hybrid density-functional theory applied to molecular crystals
inferred← citeshttps://doi.org/10.1063/1.4919238openalex-snapshot
Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach
inferred← citeshttps://doi.org/10.1063/1.4922649openalex-snapshot
Fragment-based 13C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods
inferred← citeshttps://doi.org/10.1063/1.4927304openalex-snapshot
Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Møller-Plesset perturbation theory
inferred← citeshttps://doi.org/10.1063/1.4929346openalex-snapshot
Singles correlation energy contributions in solids
inferred← citeshttps://doi.org/10.1063/1.4930851openalex-snapshot
High precision quantum-chemical treatment of adsorption: Benchmarking physisorption of molecular hydrogen on graphane
inferred← citeshttps://doi.org/10.1063/1.4941055openalex-snapshot
CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals
inferred← citeshttps://doi.org/10.1063/1.4962188openalex-snapshot
Lattice energies of molecular solids from the random phase approximation with singles corrections
inferred← citeshttps://doi.org/10.1063/1.5009551openalex-snapshot
Perspective: Ab initio force field methods derived from quantum mechanics
inferred← citeshttps://doi.org/10.1063/1.5012601openalex-snapshot
B97-3c: A revised low-cost variant of the B97-D density functional method
inferred← citeshttps://doi.org/10.1063/1.5046908openalex-snapshot
Towards hybrid density functional calculations of molecular crystals via fragment-based methods
inferred← citeshttps://doi.org/10.1063/1.5075487openalex-snapshot
Understanding non-covalent interactions in larger molecular complexes from first principles
inferred← citeshttps://doi.org/10.1063/1.5080427openalex-snapshot
A full additive QM/MM scheme for the computation of molecular crystals with extension to many-body expansions
inferred← citeshttps://doi.org/10.1063/1.5108829openalex-snapshot
Off-the-shelf DFT-DISPersion methods: Are they now “on-trend” for organic molecular crystals?
inferred← citeshttps://doi.org/10.1063/1.5126216openalex-snapshot
Fantasy versus reality in fragment-based quantum chemistry
inferred← citeshttps://doi.org/10.1063/1.5126716openalex-snapshot
Compressed intramolecular dispersion interactions
inferred← citeshttps://doi.org/10.1063/5.0041008openalex-snapshot
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
inferred← citeshttps://doi.org/10.1063/5.0084040openalex-snapshot
Full configuration interaction quantum Monte Carlo treatment of fragments embedded in a periodic mean field
inferred← citeshttps://doi.org/10.1063/5.0141872openalex-snapshot
Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods
inferred← citeshttps://doi.org/10.1063/5.0142348openalex-snapshot
Assessment of random phase approximation and second-order Møller–Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene
inferred← citeshttps://doi.org/10.1063/5.0143712openalex-snapshot
Assessment of three-body dispersion models against coupled-cluster benchmarks for crystalline benzene, carbon dioxide, and triazine
inferred← citeshttps://doi.org/10.1063/5.0149572openalex-snapshot
Combining fragmentation method and high-performance computing: Geometry optimization and vibrational spectra of proteins
inferred← citeshttps://doi.org/10.1063/5.0159410openalex-snapshot
Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion
inferred← citeshttps://doi.org/10.1063/5.0270254openalex-snapshot
Aperiodic defects in periodic solids
inferred← citeshttps://doi.org/10.1063/5.0319348openalex-snapshot
Multimer embedding for molecular crystals utilizing up to tetramer interactions
inferred← citeshttps://doi.org/10.1073/pnas.1715434115openalex-snapshot
Fast and accurate quantum Monte Carlo for molecular crystals
inferred← citeshttps://doi.org/10.1088/1361-648x/aabcfbopenalex-snapshot
Simplified DFT methods for consistent structures and energies of large systems
inferred← citeshttps://doi.org/10.1088/1361-648x/acf638openalex-snapshot
Physical binding energies using the electron localization function in 4-hydroxyphenylboronic acid co-crystals with aza donors
inferred← citeshttps://doi.org/10.1088/2516-1075/ac25d6openalex-snapshot
Binding energies of molecular solids from fragment and periodic approaches
inferred← citeshttps://doi.org/10.1103/physrevlett.133.046401openalex-snapshot
How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?
inferred← citeshttps://doi.org/10.1107/s2052520616005382openalex-snapshot
How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?
inferred← citeshttps://doi.org/10.1107/s2052520616007447openalex-snapshot
Report on the sixth blind test of organic crystal structure prediction methods
inferred← citeshttps://doi.org/10.1107/s2052520624008679openalex-snapshot
The seventh blind test of crystal structure prediction: structure ranking methods
inferred← citeshttps://doi.org/10.1107/s2053273314018907openalex-snapshot
Prediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetry
inferred← citeshttps://doi.org/10.1126/science.1254419openalex-snapshot
Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
inferred← citeshttps://doi.org/10.1146/annurev-chembioeng-060718-030256openalex-snapshot
Crystal Structure Prediction Methods for Organic Molecules: State of the Art
inferred← citeshttps://doi.org/10.1146/annurev-physchem-040412-110040openalex-snapshot
Advanced Potential Energy Surfaces for Condensed Phase Simulation
inferred← citeshttps://doi.org/10.26434/chemrxiv.14381696openalex-snapshot
The Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters
inferred← citeshttps://doi.org/10.31274/td-20240329-562openalex-snapshot
One programming model to rule them all: High-performance computational chemistry and applications via OpenMP offloading mode
inferred← citeshttps://doi.org/10.3390/computation6010007openalex-snapshot
Solid-State Testing of a Van-Der-Waals-Corrected Exchange-Correlation Functional Based on the Semiclassical Atom Theory
inferred← citeshttps://doi.org/10.3390/cryst13040617openalex-snapshot
Relative Stability of Pyrazinamide Polymorphs Revisited: A Computational Study of Bending and Brittle Forms Phase Transitions in a Broad Temperature Range
inferred← citeshttps://doi.org/10.3390/ma19194207openalex-snapshot
Organic Semiconductor Single Crystals: From Continuous Fabrication to Optoelectronic Applications
inferred← citeshttps://doi.org/10.70675/9ada052bzc32ez4a1dzbe38z539802d9552copenalex-snapshot
Quantum computational methodologies for the study of molecular crystals
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