(Q57887057)

Lorenzo Maschio

5

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Alfonso Pedone

Alfonso Pedone

2

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Bartolomeo Civalleri

Bartolomeo Civalleri

4

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Maria Cristina Menziani

Maria Cristina Menziani

Crystal engineering of the composition of pharmaceutical phases. Do pharmaceutical co-crystals represent a new path to improved medicines?

3

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publication date

2014

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published in

CrystEngComm

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volume

16

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issue

1

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page(s)

102-109

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cites work

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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Quantum Monte Carlo simulations of solids

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

Cryscor: a program for the post-Hartree–Fock treatment of periodic systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

Towards an exact description of electronic wavefunctions in real solids

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

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%2FC3CE41758A

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%2FC3CE41758A

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%2FC3CE41758A

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%2FC3CE41758A

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

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Second-Order Møller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach.

21 January 2018

1 reference

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Inhomogeneous Electron Gas

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

Self-Consistent Equations Including Exchange and Correlation Effects

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

Density Functionals with Broad Applicability in Chemistry

21 January 2018

1 reference

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Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared withab initioquantum mechanics calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

A benchmark for non-covalent interactions in solids

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

Electrodynamic response and stability of molecular crystals

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals.

21 January 2018

1 reference

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Van der Waals interactions in ionic and semiconductor solids.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

Hydrogen bonds and van der waals forces in ice at ambient and high pressures.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

Structure and energetics of azobenzene on Ag(111): benchmarking semiempirical dispersion correction approaches.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

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%2FC3CE41758A

Generalized Gradient Approximation Made Simple

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

Structural Characteristics of Graphane-Type C and BN Nanostructures by Periodic Local MP2 Approach

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

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%2FC3CE41758A

Collective many-body van der Waals interactions in molecular systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

Many-body dispersion interactions in molecular crystal polymorphism

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

Seamless and Accurate Modeling of Organic Molecular Materials

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A

First principles methods using CASTEP

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CE41758A