Brian Space

Crystal Engineering of Two Light and Pressure Responsive Physisorbents

Castell, D. C., Nikolayenko, V. I., Sensharma, D., Koupepidou, K., Forrest, K. A., Solanilla-Salinas, C. J., … Zaworotko, M. J. (2023, March 30). ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol. 3.

Reversible transformations between the non-porous phases of a flexible coordination network enabled by transient porosity

Nikolayenko, V. I., Castell, D. C., Sensharma, D., Shivanna, M., Loots, L., Forrest, K. A., … Zaworotko, M. J. (2023, February 13). NATURE CHEMISTRY, Vol. 2.

Investigating H2 Adsorption in Isostructural Metal-Organic Frameworks M-CUK-1 (M = Co and Mg) through Experimental and Theoretical Studies

Suepaul, S., Forrest, K. A., Georgiev, P. A., Forster, P. M., Lohstroh, W., Grzimek, V., … Pham, T. (2022, February 4). ACS APPLIED MATERIALS & INTERFACES, Vol. 2.

Methane storage in flexible and dynamical metal–organic frameworks

Chemical Physics Reviews.

Self-Adjusting Metal-Organic Framework for Efficient Capture of Trace Xenon and Krypton

Niu, Z., Fan, Z., Pham, T., Verma, G., Forrest, K. A., Space, B., … Ma, S. (2022, January 27). ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol. 1.

Amino-Functionalised Hybrid Ultramicroporous Materials that Enable Single-Step Ethylene Purification from a Ternary Mixture

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 60(19), 10902–10909.

Indium-Organic Framework with soc Topology as a Versatile Catalyst for Highly Efficient One-Pot Strecker Synthesis of alpha-aminonitriles

ACS APPLIED MATERIALS & INTERFACES, 13(44), 52023–52033.

Metal-Organic Framework Based Hydrogen-Bonding Nanotrap for Efficient Acetylene Storage and Separation

Ye, Y., Xian, S., Cui, H., Tan, K., Gong, L., Liang, B., … Ma, S. (2021, December 29). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol. 12.

One-step ethylene production from a four-component gas mixture by a single physisorbent

NATURE COMMUNICATIONS, 12(1).

Tuning the Selectivity between C2H2 and CO2 in Molecular Porous Materials

LANGMUIR, 37(47), 13838–13845.

A robust soc-MOF platform exhibiting high gravimetric uptake and volumetric deliverable capacity for on-board methane storage

Nano Research, 4.

Halogen–C 2 H 2 Binding in Ultramicroporous Metal–Organic Frameworks (MOFs) for Benchmark C 2 H 2 /CO 2 Separation Selectivity

Chemistry – A European Journal, 26(22), 4881–4881.

Halogen–C2H2 Binding in Ultramicroporous Metal–Organic Frameworks (MOFs) for Benchmark C2H2/CO2 Separation Selectivity

Chemistry—A European Journal, 26(22), 4923–4929.

Innentitelbild: Ultramicropore Engineering by Dehydration to Enable Molecular Sieving of H 2 by Calcium Trimesate (Angew. Chem. 37/2020)

Angewandte Chemie, 132(37), 15898–15898.

Inside Cover: Ultramicropore Engineering by Dehydration to Enable Molecular Sieving of H 2 by Calcium Trimesate (Angew. Chem. Int. Ed. 37/2020)

Angewandte Chemie International Edition, 59(37), 15766–15766.

Insights into the Gas Adsorption Mechanisms in Metal–Organic Frameworks from Classical Molecular Simulations

In Topics in Current Chemistry Collections (pp. 215–279).

Insights into the Gas Adsorption Mechanisms in Metal–Organic Frameworks from Classical Molecular Simulations

Topics in Current Chemistry, 378(1).

Next-Generation Accurate, Transferable, and Polarizable Potentials for Material Simulations

Journal of Chemical Theory and Computation, 16(12), 7632–7644.

Radiation-resistant metal-organic framework enables efficient separation of krypton fission gas from spent nuclear fuel

Nature Communications, 11(1).

Simulations of H2 Sorption in an Anthracene-Functionalized rht-Metal–Organic Framework

The Journal of Physical Chemistry C, 124(25), 13753–13764.

Ultramicropore Engineering by Dehydration to Enable Molecular Sieving of H 2 by Calcium Trimesate

Angewandte Chemie International Edition, 59(37), 16188–16194.

Ultramicropore Engineering by Dehydration to Enable Molecular Sieving of H 2 by Calcium Trimesate

Angewandte Chemie, 132(37), 16322–16328.

A Metal–Organic Framework Based Methane Nano‐trap for the Capture of Coal‐Mine Methane

Angewandte Chemie International Edition, 58(30), 10138–10141.

A Microporous Co-MOF for Highly Selective CO2 Sorption in High Loadings Involving Aryl C–H···O═C═O Interactions: Combined Simulation and Breakthrough Studies

Inorganic Chemistry, 58(17), 11553–11560.

Enhanced Gas Uptake in a Microporous Metal–Organic Framework via a Sorbate Induced-Fit Mechanism

Journal of the American Chemical Society, 141(44), 17703–17712.

Highly selective CO2 removal for one-step liquefied natural gas processing by physisorbents

Chemical Communications, 55(22), 3219–3222.

Investigating CO2 Sorption in SIFSIX-3-M (M = Fe, Co, Ni, Cu, Zn) through Computational Studies

Crystal Growth & Design, 19(7), 3732–3743.

MPMC and MCMD: Free High‐Performance Simulation Software for Atomistic Systems

Advanced Theory and Simulations, 2(11), 1900113.

Molecular Sieving and Direct Visualization of CO2 in Binding Pockets of an Ultramicroporous Lanthanide Metal–Organic Framework Platform

ACS Applied Materials & Interfaces, 11(26), 23192–23197.

Robust Microporous Metal–Organic Frameworks for Highly Efficient and Simultaneous Removal of Propyne and Propadiene from Propylene

Angewandte Chemie International Edition, 58(30), 10209–10214.

Synergistic sorbent separation for one-step ethylene purification from a four-component mixture

Science, 366(6462), 241–246.

Trace CO2 capture by an ultramicroporous physisorbent with low water affinity

Science Advances, 5(11), eaax9171.

A Stable Metal-Organic Framework Featuring a Local Buffer Environment for Carbon Dioxide Fixation

Angewandte Chemie International Edition, 57(17), 4657–4662.

Efficient CO 2 Removal for Ultra ‐ Pure CO Production by Two Hybrid Ultramicroporous Materials

Angewandte Chemie, 130(13), 3390–3394.

Efficient CO2 Removal for Ultra-Pure CO Production by Two Hybrid Ultramicroporous Materials

Angewandte Chemie International Edition, 57(13), 3332–3336.

Hydrogen Adsorption in a Zeolitic Imidazolate Framework with lta Topology

The Journal of Physical Chemistry C, 122(27), 15435–15445.

Impact of partial interpenetration in a hybrid ultramicroporous material on C2H2/C2H4 separation performance

Chemical Communications, 54(28), 3488–3491.

Investigating C2H2 Sorption in α-[M3(O2CH)6] (M = Mg, Mn) Through Theoretical Studies

Crystal Growth & Design, 18(9), 5342–5352.

Readily accessible shape-memory effect in a porous interpenetrated coordination network

Science Advances, 4(4), eaaq1636.

Robust Ultramicroporous Metal-Organic Frameworks with Benchmark Affinity for Acetylene

Angewandte Chemie International Edition, 57(34), 10971–10975.

Simulations of hydrogen, carbon dioxide, and small hydrocarbon sorption in a nitrogen-rich rht-metal–organic framework

Physical Chemistry Chemical Physics, 20(3), 1761–1777.

Theoretical study of the effect of halogen substitution in molecular porous materials for CO₂ and C₂H₂ sorption

AIMS Materials Science, 5(2), 226–245.

Comparing the mechanism and energetics of CO2 sorption in the SIFSIX series

CrystEngComm, 19(24), 3338–3347.

Effect of ring rotation upon gas adsorption in SIFSIX-3-M (M = Fe, Ni) pillared square grid networks

Chemical Science, 8(3), 2373–2380.

Experimental and theoretical investigations of the gas adsorption sites in rht-metal–organic frameworks

CrystEngComm, 19(32), 4646–4665.

Fine Tuning of MOF-505 Analogues To Reduce Low-Pressure Methane Uptake and Enhance Methane Working Capacity

Angewandte Chemie International Edition, 56(38), 11426–11430.

High H2 Sorption Energetics in Zeolitic Imidazolate Frameworks

The Journal of Physical Chemistry C, 121(3), 1723–1733.

Highly Selective Separation of C2H2 from CO2 by a New Dichromate-Based Hybrid Ultramicroporous Material

ACS Applied Materials & Interfaces, 9(39), 33395–33400.

Investigating gas sorption in an rht-metal–organic framework with 1,2,3-triazole groups

Physical Chemistry Chemical Physics, 19(43), 29204–29221.

Predictive models of gas sorption in a metal–organic framework with open-metal sites and small pore sizes

Physical Chemistry Chemical Physics, 19(28), 18587–18602.

The effect of centred versus offset interpenetration on C2H2 sorption in hybrid ultramicroporous materials

Chem. Commun., 53(84), 11592–11595.

The rotational dynamics of H2 adsorbed in covalent organic frameworks

Physical Chemistry Chemical Physics, 19(20), 13075–13082.

Accurate H2 Sorption Modeling in the rht-MOF NOTT-112 Using Explicit Polarization

Crystal Growth & Design, 16(10), 6024–6032.

An unusual H2 sorption mechanism in PCN-14: insights from molecular simulation

Physical Chemistry Chemical Physics, 18(31), 21421–21430.

Benchmark C 2 H 2 /CO 2 and CO 2 /C 2 H 2 Separation by Two Closely Related Hybrid Ultramicroporous Materials

Chem, 1(5), 753–765.

Crystal Engineering of a 4,6-c fsc Platform That Can Serve as a Carbon Dioxide Single-Molecule Trap

Crystal Growth & Design, 16(2), 1071–1080.

Crystal engineering of a family of hybrid ultramicroporous materials based upon interpenetration and dichromate linkers

Chemical Science, 7(8), 5470–5476.

Dramatic Effect of the Electrostatic Parameters on H2 Sorption in an M-MOF-74 Analogue

Crystal Growth & Design, 16(2), 867–874.

Dynamics of H2 adsorbed in porous materials as revealed by computational analysis of inelastic neutron scattering spectra

Physical Chemistry Chemical Physics, 18(26), 17141–17158.

Exceptional H2 sorption characteristics in a Mg2+-based metal–organic framework with small pores: insights from experimental and theoretical studies

Physical Chemistry Chemical Physics, 18(3), 1786–1796.

Hybrid Ultra-Microporous Materials for Selective Xenon Adsorption and Separation

Angewandte Chemie International Edition, 55(29), 8285–8289.

Theoretical Investigations of CO2 and H2 Sorption in Robust Molecular Porous Materials

Langmuir, 32(44), 11492–11505.

Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds

IUCrJ, 3(6), 430–439.

Tuning Pore Size in Square-Lattice Coordination Networks for Size-Selective Sieving of CO2

Angewandte Chemie International Edition, 55(35), 10268–10272.

Correction: Hydrophobic pillared square grids for selective removal of CO2 from simulated flue gas

Chemical Communications, 51(94), 16872–16872.

Highly selective adsorption of ethylene over ethane in a MOF featuring the combination of open metal site and π-complexation

Chemical Communications, 51(13), 2714–2717.

Hydrophobic pillared square grids for selective removal of CO2 from simulated flue gas

Chemical Communications, 51(85), 15530–15533.

Inelastic Neutron Scattering and Theoretical Studies of H2Sorption in a Dy(III)-Based Phosphine Coordination Material

Chemistry of Materials, 27(22), 7619–7626.

Investigating H2Sorption in a Fluorinated Metal–Organic Framework with Small Pores Through Molecular Simulation and Inelastic Neutron Scattering

Langmuir, 31(26), 7328–7336.

Novel mode of 2-fold interpenetration observed in a primitive cubic network of formula [Ni(1,2-bis(4-pyridyl)acetylene)2(Cr2O7)]n

Chemical Communications, 51(80), 14832–14835.

Remote Stabilization of Copper Paddlewheel Based Molecular Building Blocks in Metal–Organic Frameworks

Chemistry of Materials, 27(6), 2144–2151.

The local electric field favours more than exposed nitrogen atoms on CO2 capture: a case study on the rht-type MOF platform

Chemical Communications, 51(47), 9636–9639.

Theoretical Insights into the Tuning of Metal Binding Sites of Paddlewheels in rht-Metal-Organic Frameworks

ChemPhysChem, 16(15), 3170–3179.

Time Correlation Function Modeling of Third-Order Sum Frequency Vibrational Spectroscopy of a Charged Surface/Water Interface

The Journal of Physical Chemistry B, 119(29), 9219–9224.

Understanding Hydrogen Sorption in In-soc-MOF: A Charged Metal-Organic Framework with Open-Metal Sites, Narrow Channels, and Counterions

Crystal Growth & Design, 15(3), 1460–1471.

Understanding the H2Sorption Trends in the M-MOF-74 Series (M = Mg, Ni, Co, Zn)

The Journal of Physical Chemistry C, 119(2), 1078–1090.

A high rotational barrier for physisorbed hydrogen in an fcu-metal–organic framework

Chem. Commun., 50(91), 14109–14112.

Capturing the H2–Metal Interaction in Mg-MOF-74 Using Classical Polarization

The Journal of Physical Chemistry C, 118(39), 22683–22690.

Dramatic effect of pore size reduction on the dynamics of hydrogen adsorbed in metal–organic materials

Journal of Materials Chemistry A, 2(34), 13884.

Insights into an intriguing gas sorption mechanism in a polar metal–organic framework with open-metal sites and narrow channels

Chem. Commun., 50(55), 7283–7286.

Introduction of π-Complexation into Porous Aromatic Framework for Highly Selective Adsorption of Ethylene over Ethane

Journal of the American Chemical Society, 136(24), 8654–8660.

Modeling PCN-61 and PCN-66: Isostructural rht-Metal–Organic Frameworks with Distinct CO2 Sorption Mechanisms

Crystal Growth & Design, 14(11), 5599–5607.

Putting the Squeeze on CH4 and CO2 through Control over Interpenetration in Diamondoid Nets

Journal of the American Chemical Society, 136(13), 5072–5077.

Simulations of hydrogen sorption in rht-MOF-1: identifying the binding sites through explicit polarization and quantum rotation calculations

J. Mater. Chem. A, 2(7), 2088–2100.

Theoretical Investigations of CO2 and CH4 Sorption in an Interpenetrated Diamondoid Metal–Organic Material

Langmuir, 30(22), 6454–6462.

A Polarizable and Transferable PHAST CO2 Potential for Materials Simulation

Journal of Chemical Theory and Computation, 9(12), 5421–5429.

A Polarizable and Transferable PHAST N2Potential for Use in Materials Simulation

Journal of Chemical Theory and Computation, 9(12), 5550–5557.

A Robust Molecular Porous Material with High CO2 Uptake and Selectivity

Journal of the American Chemical Society, 135(30), 10950–10953.

Computational Studies of CO2Sorption and Separation in an Ultramicroporous Metal–Organic Material

The Journal of Physical Chemistry C, 117(34), 17687–17698.

Efficient calculation of many-body induced electrostatics in molecular systems

The Journal of Chemical Physics, 139(18), 184112.

Enhancement of CO2 selectivity in a pillared pcu MOM platform through pillar substitution

Chemical Communications, 49(16), 1606.

Examining the Effects of Different Ring Configurations and Equatorial Fluorine Atom Positions on CO2Sorption in [Cu(bpy)2SiF6]

Crystal Growth & Design, 13(10), 4542–4548.

Investigating the Gas Sorption Mechanism in an rht-Metal–Organic Framework through Computational Studies

The Journal of Physical Chemistry C, 118(1), 439–456.

Pillar substitution modulates CO2 affinity in “mmo” topology networks

Chemical Communications, 49(84), 9809.

Porous materials with optimal adsorption thermodynamics and kinetics for CO2 separation

Nature, 495(7439), 80–84.

Solving the Many-Body Polarization Problem on GPUs: Application to MOFs

The Journal of Computational Science Education, 4(1), 30–34.

Theoretical Investigations of CO2and H2Sorption in an Interpenetrated Square-Pillared Metal–Organic Material

The Journal of Physical Chemistry C, 117(19), 9970–9982.

Understanding Hydrogen Sorption in a Metal–Organic Framework with Open-Metal Sites and Amide Functional Groups

The Journal of Physical Chemistry C, 117(18), 9340–9354.

A molecular H2 potential for heterogeneous simulations including polarization and many-body van der Waals interactions

The Journal of Chemical Physics, 136(19), 194302.

A theoretical study of the sum frequency vibrational spectroscopy of the carbon tetrachloride/water interface

Journal of Physics: Condensed Matter, 24(12), 124108.

Erratum: “A molecular H2 potential for heterogeneous simulations including polarization and many-body van der Waals interactions” [J. Chem. Phys. 136, 194302 (2012)]

The Journal of Chemical Physics, 137(12), 129901.

Highly Selective CO2 Uptake in Uninodal 6-Connected “mmo” Nets Based upon MO42– (M = Cr, Mo) Pillars

Journal of the American Chemical Society, 134(48), 19556–19559.

Hydrogen adsorbed in a metal organic framework-5: Coupled translation-rotation eigenstates from quantum five-dimensional calculations

The Journal of Chemical Physics, 137(1), 014701.

Simulation of the Mechanism of Gas Sorption in a Metal–Organic Framework with Open Metal Sites: Molecular Hydrogen in PCN-61

The Journal of Physical Chemistry C, 116(29), 15538–15549.

Understanding hydrogen sorption in a polar metal-organic framework with constricted channels

The Journal of Chemical Physics, 136(3), 034705.

Characterization of Tunable Radical Metal–Carbenes: Key Intermediates in Catalytic Cyclopropanation

Organometallics, 30(10), 2739–2746.

Atomic Charges Derived from Electrostatic Potentials for Molecular and Periodic Systems

The Journal of Physical Chemistry A, 114(37), 10225–10233.

Dielectric analysis of poly(methyl methacrylate) zinc(II) mono-pinacolborane diphenylporphyrin composites

Polymer, 51(21), 4790–4805.

Evidence for Substrate Preorganization in the Peptidylglycine α-Amidating Monooxygenase Reaction Describing the Contribution of Ground State Structure to Hydrogen Tunneling

Journal of the American Chemical Society, 132(46), 16393–16402.