| P50 | author | François-Xavier Coudert | Q40632611 |
| | Guillaume Fraux | Q57543439 |
| P2093 | author name string | Guillaume Fraux | |
| P2860 | cites work | Early stages in the degradation of metal-organic frameworks in liquid water from first-principles molecular dynamics | Q28264793 |
| | Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties | Q28818579 |
| | UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations | Q29038555 |
| | Development and testing of a general amber force field | Q29547642 |
| | Soft porous crystals | Q37814940 |
| | Covalent organic frameworks | Q38028371 |
| | Negative linear compressibility | Q38505233 |
| | Defects and disorder in metal organic frameworks. | Q38719844 |
| | Defects in Metal-Organic Frameworks: Challenge or Opportunity? | Q38974792 |
| | Challenges in first-principles NPT molecular dynamics of soft porous crystals: a case study on MIL-53(Ga). | Q39143324 |
| | Extension of the Universal Force Field to Metal-Organic Frameworks. | Q40308725 |
| | Investigating the Pressure-Induced Amorphization of Zeolitic Imidazolate Framework ZIF-8: Mechanical Instability Due to Shear Mode Softening | Q40632534 |
| | The Remarkable Amphoteric Nature of Defective UiO-66 in Catalytic Reactions | Q40950910 |
| | QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input. | Q41294975 |
| | Missing Linkers: An Alternative Pathway to UiO-66 Electronic Structure Engineering. | Q42291729 |
| | Unusual and highly tunable missing-linker defects in zirconium metal-organic framework UiO-66 and their important effects on gas adsorption. | Q43652572 |
| | Cooperative insertion of CO2 in diamine-appended metal-organic frameworks | Q43765921 |
| | Molecular simulations of zeolites: adsorption, diffusion, and shape selectivity | Q44240403 |
| | Structural transitions in MIL-53 (Cr): view from outside and inside. | Q45901640 |
| | The chemistry and applications of metal-organic frameworks. | Q46013433 |
| | Synthesis and characterization of metal-organic framework-74 containing 2, 4, 6, 8, and 10 different metals | Q46129899 |
| | Definitive molecular level characterization of defects in UiO-66 crystals | Q46421762 |
| | Virtual high throughput screening confirmed experimentally: porous coordination polymer hydration | Q46465337 |
| | Amorphous metal-organic frameworks. | Q46908968 |
| | Macroscopic Simulation of Deformation in Soft Microporous Composites | Q47943639 |
| | A Comparison of Barostats for the Mechanical Characterization of Metal-Organic Frameworks. | Q49092070 |
| | Formulation of Liouville's theorem for grand ensemble molecular simulations. | Q50690495 |
| | Interplay between defects, disorder and flexibility in metal-organic frameworks. | Q51071751 |
| | A pressure-amplifying framework material with negative gas adsorption transitions. | Q51389792 |
| | Computational Characterization of Defects in Metal-Organic Frameworks: Spontaneous and Water-Induced Point Defects in ZIF-8. | Q51560639 |
| | Defects in metal-organic frameworks: a compromise between adsorption and stability? | Q51576081 |
| | Adsorption deformation of microporous composites. | Q51632389 |
| | Very large breathing effect in the first nanoporous chromium(III)-based solids: MIL-53 or Cr(III)(OH) x [O(2)C-C(6)H(4)-CO(2)] x [HO(2)C-C(6)H(4)-CO(2)H](x) x H(2)O(y). | Q51698285 |
| | Flexible metal-organic frameworks. | Q51720794 |
| | Molecular dynamics simulation in the grand canonical ensemble. | Q51920975 |
| | Opening the gate: framework flexibility in ZIF-8 explored by experiments and simulations. | Q53774205 |
| | Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks | Q57250396 |
| | Fluctuation formulas in molecular-dynamics simulations with the weak coupling heat bath | Q57569061 |
| | Characterization of metal-organic frameworks by water adsorption | Q58372183 |
| P433 | issue | 53 | |
| P407 | language of work or name | English | Q1860 |
| P921 | main subject | computational chemistry | Q369472 |
| P304 | page(s) | 7211-7221 | |
| P577 | publication date | 2017-06-01 | |
| P1433 | published in | Chemical Communications | Q426303 |
| P1476 | title | Recent advances in the computational chemistry of soft porous crystals | |
| P478 | volume | 53 | |