Practical quantum mechanics-based fragment methods for predicting molecular crystal properties (Q46220875)

20 December 2017

title

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

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20 December 2017

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Shuhao Wen

1

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20 December 2017

Kaushik Nanda

series ordinal

2

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20 December 2017

Yuanhang Huang

series ordinal

3

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20 December 2017

Gregory J O Beran

series ordinal

4

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20 December 2017

language of work or name

English

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publication date

9 February 2012

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20 December 2017

Physical Chemistry Chemical Physics

published in

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20 December 2017

volume

14

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20 December 2017

issue

21

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20 December 2017

page(s)

7578-7590

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20 December 2017

Dealing with the Impact of Ritonavir Polymorphs on the Late Stages of Bulk Drug Process Development

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1 reference

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Ritonavir: an extraordinary example of conformational polymorphism

21 January 2018

1 reference

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Supramolecular control of reactivity in the solid state: from templates to ladderanes to metal-organic frameworks

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

A test of crystal structure prediction of small organic molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Crystal structure prediction of small organic molecules: a second blind test

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

A third blind test of crystal structure prediction.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

A major advance in crystal structure prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Abundant polymorphism in a system with multiple hydrogen-bonding opportunities: oxalyl dihydrazide

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Efficient Handling of Molecular Flexibility in Lattice Energy Minimization of Organic Crystals.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Empirically augmented density functional theory for predicting lattice energies of aspirin, acetaminophen polymorphs, and ibuprofen homochiral and racemic crystals

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Møller-Plesset 2, dispersion-corrected density functional, and classical empirical two-body calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Ab initio calculation of van der Waals bonded molecular crystals.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Van der waals interactions in molecular assemblies from first-principles calculations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Resolution of the identity atomic orbital Laplace transformed second order Møller-Plesset theory for nonconducting periodic systems.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Logarithm second-order many-body perturbation method for extended systems.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

First principles computation of lattice energies of organic solids: the benzene crystal

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Spin-component scaled second-order Møller–Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Extending the power of quantum chemistry to large systems with the fragment molecular orbital method

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Assessment of the Pairwise Additive Approximation and Evaluation of Many-Body Terms for Water Clusters

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Fast electron-correlation methods for molecular crystals: an application to the alpha, beta(1), and beta(2) modifications of solid formic acid

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Fully analytic energy gradient in the fragment molecular orbital method.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Møller−Plesset Perturbation Theory Energies for Large Water Clusters

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

First-principles lattice energy calculation of urea and hexamine crystals by a combination of periodic DFT and MP2 two-body interaction energy calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Evaluation of the Electrostatically Embedded Many-Body Expansion and the Electrostatically Embedded Many-Body Expansion of the Correlation Energy by Application to Low-Lying Water Hexamers

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Electrostatically Embedded Many-Body Approximation for Systems of Water, Ammonia, and Sulfuric Acid and the Dependence of Its Performance on Embedding Charges

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Structures and energetics of electrosprayed uracil(n)Ca2+ clusters (n = 14-4) in the gas phase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Comparison of the incremental and hierarchical methods for crystalline neon.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Systematic fragmentation method and the effective fragment potential: an efficient method for capturing molecular energies

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

The Design of a Next Generation Force Field: The X-POL Potential

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

On the Interfragment Exchange in the X-Pol Method

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Density Functional Partition Theory with Fractional Occupations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Current status of the AMOEBA polarizable force field

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

The hydrogen bond in the solid state

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller-Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Explicitly correlated R12/F12 methods for electronic structure

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Dispersion-corrected Møller-Plesset second-order perturbation theory.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

A post-Hartree–Fock study of pressure-induced phase transitions in solid nitrogen: The case of the α, γ, and ε low-pressure phases

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Ab initioinvestigation of intermolecular interactions in solid benzene

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23949C

21 January 2018

Identifiers

DOI

10.1039/C2CP23949C

1 reference

20 December 2017

release_gc6irarfi5efvfi6tth3t7lbjy

Fatcat ID

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Fatcat

https://api.fatcat.wiki/v0/release/gc6irarfi5efvfi6tth3t7lbjy

mapped directly with Wikidata item

24 November 2022

based on heuristic

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20 December 2017