Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy

Science ◽  
2014 ◽  
Vol 345 (6197) ◽  
pp. 640-643 ◽  
Author(s):  
Jun Yang ◽  
Weifeng Hu ◽  
Denis Usvyat ◽  
Devin Matthews ◽  
Martin Schütz ◽  
...  
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
Structure Prediction ◽  
Lattice Energy ◽  
Crystal Structure Prediction ◽  
Order Of Magnitude ◽  
Crystalline Benzene ◽  
Effects Of Temperature ◽  
Magnitude Improvement

Computation of lattice energies to an accuracy sufficient to distinguish polymorphs is a fundamental bottleneck in crystal structure prediction. For the lattice energy of the prototypical benzene crystal, we combined the quantum chemical advances of the last decade to attain sub-kilojoule per mole accuracy, an order-of-magnitude improvement in certainty over prior calculations that necessitates revision of the experimental extrapolation to 0 kelvin. Our computations reveal the nature of binding by improving on previously inaccessible or inaccurate multibody and many-electron contributions and provide revised estimates of the effects of temperature, vibrations, and relaxation. Our demonstration raises prospects for definitive first-principles resolution of competing polymorphs in molecular crystal structure prediction.

scholarly journals New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon–nitrogen isomorphism in Fe-compounds

RSC Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 3577-3581 ◽  
Author(s):  
Nursultan Sagatov ◽  
Pavel N. Gavryushkin ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Harmonic Approximation ◽  
Crystal Structure Prediction ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

We carried out ab initio calculations on the crystal structure prediction and determination of P–T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3.

scholarly journals Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole

2006 ◽  
Vol 62 (4) ◽  
pp. 642-650 ◽  
Author(s):  
Harriott Nowell ◽  
Christopher S. Frampton ◽  
Julie Waite ◽  
Sarah L. Price
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Structure Refinement ◽  
Lattice Energy ◽  
Polymorphic Form ◽  
Crystal Structure Prediction ◽  
Blind Test ◽  
Coupling Reagent ◽  
Energy Penalty ◽  
Alcohol Solvents

The commercially available peptide coupling reagent 1-hydroxy-7-azabenzotriazole has been shown to crystallize in two polymorphic forms. The two polymorphs differ in their hydrogen-bonding motif, with form I having an R_2^2(10) dimer motif and form II having a C(5) chain motif. The previously unreported form II was used as an informal blind test of computational crystal structure prediction for flexible molecules. The crystal structure of form II has been successfully predicted blind from lattice-energy minimization calculations following a series of searches using a large number of rigid conformers. The structure for form II was the third lowest in energy with form I found as the global minimum, with the energy calculated as the sum of the ab initio intramolecular energy penalty for conformational distortion and the intermolecular lattice energy which is calculated from a distributed multipole representation of the charge density. The predicted structure was sufficiently close to the experimental structure that it could be used as a starting model for crystal structure refinement. A subsequent limited polymorph screen failed to yield a third polymorphic form, but demonstrated that alcohol solvents are implicated in the formation of the form I dimer structure.

scholarly journals Allotropes of tellurium from first-principles crystal structure prediction calculations under pressure

RSC Advances ◽  
2018 ◽  
Vol 8 (69) ◽  
pp. 39650-39656 ◽  
Author(s):  
Yuan Liu ◽  
Shunbo Hu ◽  
Riccarda Caputo ◽  
Kaitong Sun ◽  
Yongchang Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phase Stability ◽  
First Principles ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Transition Sequence ◽  
Trigonal Structure ◽  
Cubic Structure

Through first-principles simulations, we suggest the phase stability of the allotropic transition sequence of tellurium from the trigonal structure up to the cubic structure.

scholarly journals Insight from energy surfaces: structure prediction by lattice energy exploration

2014 ◽  
Vol 70 (a1) ◽  
pp. C28-C28
Author(s):  
Graeme Day
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Crystal Packing ◽  
Lattice Energy ◽  
Organic Crystals ◽  
Crystal Structure Prediction ◽  
Stability Order ◽  
The Stability ◽  
Solid Form ◽  
Energy Surfaces

A long-standing challenge for the application of computational chemistry in the field of crystallography is the prediction of crystal packing, given no more than the chemical bonding of the molecules being crystallised. Recent years have seen significant progress towards reliable crystal structure prediction methods, even for traditionally challenging systems involving flexible molecules and multi-component solids [1]. These methods are based on global searches of the lattice energy surface: a search is performed to locate all possible packing arrangements, and these structures are ranked by their calculated energy [2]. One aim of this lecture is to provide an overview of advances in methods for crystal structure prediction, focussing on molecular organic crystals, and highlighting strategies that are being explored to extend the reach of these methods to more complex systems. A second aim is to discuss the range applications of crystal structure prediction calculations, which have traditionally included solid form screening, particularly of pharmaceutically active molecules, and structure determination. As energy models become more reliable at correctly ranking the stability order of putative structures, and the timescale required for structure searching decreases, crystal structure prediction has the potential for the discovery of novel molecular materials with targeted properties. Prospects for computer-guided discovery of materials will be discussed.

scholarly journals Comparing hypothetical structures generated in the third Cambridge blind test of crystal structure prediction

2005 ◽  
Vol 61 (5) ◽  
pp. 528-535 ◽  
Author(s):  
Bouke P. van Eijck
Keyword(s):  
Crystal Structure ◽  
Force Field ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Blind Test ◽  
Good Correspondence ◽  
The Third ◽  
New Energy ◽  
Order Of Magnitude ◽  
True Energy

In the third Cambridge blind test of crystal structure prediction, participants submitted extended lists of up to 100 hypothetical structures. In this paper these lists are analyzed for the two small semi-rigid molecules, hydantoin and azetidine, by performing a new energy minimization using an accurate force field, and grouping these newly minimized structures into clusters of equivalent structures. Many participants found the same low-energy structures, but no list appeared to be complete even for the structures with one independent molecule in the asymmetric unit. This may well be due to the fact that a cutoff at even 100 structures cannot ensure the presence of a structure that has a relatively high ranking in another force field. Moreover, some structures should have possibly been discarded because they correspond to transition states rather than true energy minima. The r.m.s. deviation between energies in corresponding clusters was calculated to compare the reported relative crystal energies for each pair of participants. Some groups of force fields show a reasonably good correspondence, yet the order of magnitude of their discrepancies is comparable to the energy differences between, say, the first ten structures of lowest energy. Therefore, even if we assume that energy is a sufficient criterion, it is not surprising that crystal structure predictions are still inconsistent and unreliable.

Pressure-induced structural phase transition in Li4Ge

CrystEngComm ◽  
2018 ◽  
Vol 20 (39) ◽  
pp. 5949-5954 ◽  
Author(s):  
Chun-Mei Hao ◽  
Yunguo Li ◽  
Qiang Zhu ◽  
Xin-Yi Chen ◽  
Zhan-Xin Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structure Prediction ◽  
Structural Phase ◽  
Crystal Structure Prediction ◽  
First Principles Calculations ◽  
Structural Dynamic

The structural, dynamic, elastic, and electronic properties of Li4Ge were investigated by means of evolutionary crystal structure prediction in conjunction with first-principles calculations.

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