Works (153)

Updated: November 24th, 2023 05:00

2023 article

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.

By: D. Castell*, V. Nikolayenko*, D. Sensharma*, K. Koupepidou*, K. Forrest*, C. Solanilla-Salinas, B. Space n, L. Barbour*, M. Zaworotko*

co-author countries: Ireland 🇮🇪 United States of America 🇺🇸 South Africa 🇿🇦
author keywords: Gas-Sorption; Photochromism; SCXRD; Stimuli-Responsive Compounds; Switching
Sources: Web Of Science, ORCID
Added: April 24, 2023

2023 article

Cu-ATC vs. Cu-BTC: comparing the H2 adsorption mechanism through experiment, molecular simulation, and inelastic neutron scattering studies

Pham, T., Forrest, K. A., Niu, Z., Tudor, B., Starkey, C. B., Wang, Y., … Space, B. (2023, October 16). JOURNAL OF MATERIALS CHEMISTRY A, Vol. 10.

By: T. Pham, K. Forrest, Z. Niu, B. Tudor, C. Starkey, Y. Wang, M. Eddaoudi, N. Rosi ...

Sources: Web Of Science, ORCID
Added: November 20, 2023

2023 article

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.

co-author countries: Ireland 🇮🇪 Japan 🇯🇵 United States of America 🇺🇸 South Africa 🇿🇦
Sources: Web Of Science, ORCID
Added: March 6, 2023

2022 article

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.

By: S. Suepaul*, K. Forrest*, P. Georgiev, P. Forster*, W. Lohstroh*, V. Grzimek*, S. Dunning*, J. Reynolds* ...

co-author countries: Germany 🇩🇪 United States of America 🇺🇸
author keywords: metal-organic frameworks; adsorption; micropores; inelastic neutron scattering
Sources: Web Of Science, ORCID
Added: March 7, 2022

2022 journal article

Methane storage in flexible and dynamical metal–organic frameworks

Chemical Physics Reviews.

co-author countries: United States of America 🇺🇸
Source: ORCID
Added: May 27, 2022

2022 article

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.

co-author countries: China 🇨🇳 Saudi Arabia 🇸🇦 United States of America 🇺🇸
author keywords: Gas Separation; Krypton; Metal-Organic Frameworks; Self-Adjusting; Xenon
Sources: Web Of Science, ORCID
Added: February 14, 2022

2021 journal article

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

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

By: S. Mukherjee*, N. Kumar*, A. Bezrukov*, K. Tan*, T. Pham*, K. Forrest*, K. Oyekan*, O. Qazvini* ...

co-author countries: Germany 🇩🇪 United Kingdom of Great Britain and Northern Ireland 🇬🇧 Ireland 🇮🇪 United States of America 🇺🇸
author keywords: coordination networks; crystal engineering; ethylene purification; physisorption; porous materials
Sources: Web Of Science, ORCID
Added: April 12, 2021

2021 journal article

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.

By: G. Verma*, K. Forrest*, B. Carr*, H. Vardhan*, J. Ren*, T. Pham*, B. Space n, S. Kumar, S. Ma*

co-author countries: United States of America 🇺🇸
author keywords: indium-organic framework; Strecker reaction; one-pot; recyclability; computational modeling
Sources: Web Of Science, ORCID
Added: December 6, 2021

2021 article

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.

By: Y. Ye*, S. Xian*, H. Cui*, K. Tan*, L. Gong*, B. Liang*, T. Pham*, H. Pandey* ...

co-author countries: China 🇨🇳 Netherlands 🇳🇱 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: January 18, 2022

2021 journal article

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

NATURE COMMUNICATIONS, 12(1).

By: J. Cao*, S. Mukherjee*, T. Pham*, Y. Wang*, T. Wang*, T. Zhang*, X. Jiang*, H. Tang* ...

co-author countries: China 🇨🇳 Germany 🇩🇪 Ireland 🇮🇪 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: December 13, 2021

2021 journal article

Tuning the Selectivity between C2H2 and CO2 in Molecular Porous Materials

LANGMUIR, 37(47), 13838–13845.

co-author countries: China 🇨🇳 United Kingdom of Great Britain and Northern Ireland 🇬🇧 Ireland 🇮🇪 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: December 13, 2021

2020 journal article

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

Nano Research, 4.

By: G. Verma*, S. Kumar*, H. Vardhan*, J. Ren*, Z. Niu*, T. Pham*, L. Wojtas*, S. Butikofer* ...

co-author countries: United States of America 🇺🇸
author keywords: metal-organic framework (MOF); reticular chemistry; methane storage; aqueous stability; high gravimetric and volumetric uptake
Sources: Crossref, ORCID
Added: October 4, 2020

2020 journal article

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.

co-author countries: China 🇨🇳 Ireland 🇮🇪 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2020 journal article

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

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

co-author countries: China 🇨🇳 Ireland 🇮🇪 United States of America 🇺🇸
author keywords: acetylene; adsorption; gas separation; halogens; metal-organic frameworks
Sources: Web Of Science, ORCID
Added: February 5, 2021

2020 journal article

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.

By: S. Mukherjee*, S. Chen*, A. Bezrukov*, M. Mostrom*, V. Terskikh*, D. Franz*, S. Wang*, A. Kumar* ...

co-author countries: Canada 🇨🇦 China 🇨🇳 Ireland 🇮🇪 United States of America 🇺🇸
Source: ORCID
Added: December 1, 2020

2020 journal article

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.

By: S. Mukherjee*, S. Chen*, A. Bezrukov*, M. Mostrom*, V. Terskikh*, D. Franz*, S. Wang*, A. Kumar* ...

co-author countries: Canada 🇨🇦 China 🇨🇳 Ireland 🇮🇪 United States of America 🇺🇸
Source: ORCID
Added: December 1, 2020

2020 chapter

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

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

By: T. Pham* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 16, 2020

2020 journal article

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

Topics in Current Chemistry, 378(1).

By: T. Pham* & B. Space*

co-author countries: United States of America 🇺🇸
author keywords: Metal-organic frameworks; Molecular simulation; Grand canonical Monte Carlo; Potential energy function; Adsorption site; Classical polarization
MeSH headings : Adsorption; Carbon Dioxide / isolation & purification; Computer Simulation; Gases / isolation & purification; Hydrogen / isolation & purification; Metal-Organic Frameworks / chemistry; Models, Chemical; Models, Molecular; Monte Carlo Method; Static Electricity; Thermodynamics
Source: ORCID
Added: December 1, 2020

2020 journal article

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

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

By: A. Hogan* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: December 21, 2020

2020 journal article

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

Nature Communications, 11(1).

By: S. Elsaidi*, M. Mohamed*, A. Helal*, M. Galanek*, T. Pham*, S. Suepaul*, B. Space*, D. Hopkinson*, P. Thallapally*, J. Li*

co-author countries: Egypt 🇪🇬 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2020 journal article

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

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

By: S. Suepaul*, K. Forrest*, T. Pham* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 16, 2020

2020 journal article

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

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

By: S. Mukherjee*, S. Chen*, A. Bezrukov*, M. Mostrom*, V. Terskikh*, D. Franz*, S. Wang*, A. Kumar* ...

co-author countries: Canada 🇨🇦 China 🇨🇳 Ireland 🇮🇪 United States of America 🇺🇸
author keywords: crystal engineering; hydrogen; physisorption; porous materials; size-sieving
Source: ORCID
Added: December 1, 2020

2020 journal article

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

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

By: S. Mukherjee*, S. Chen*, A. Bezrukov*, M. Mostrom*, V. Terskikh*, D. Franz*, S. Wang*, A. Kumar* ...

co-author countries: Canada 🇨🇦 China 🇨🇳 Ireland 🇮🇪 United States of America 🇺🇸
Source: ORCID
Added: December 1, 2020

2019 journal article

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

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

By: Z. Niu*, X. Cui*, T. Pham*, P. Lan*, H. Xing*, K. Forrest*, L. Wojtas*, B. Space*, S. Ma*

co-author countries: China 🇨🇳 United States of America 🇺🇸
author keywords: coal-mine methane; cooperative effect; gas separation; metal-organic frameworks; nano-traps
Sources: Crossref, ORCID
Added: September 19, 2020

2019 journal article

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.

By: A. Pal*, S. Chand*, D. Madden*, D. Franz*, L. Ritter*, A. Johnson*, B. Space*, T. Curtin*, M. Das*

co-author countries: Ireland 🇮🇪 India 🇮🇳 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 16, 2020

2019 journal article

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.

co-author countries: China 🇨🇳 Netherlands 🇳🇱 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 16, 2020

2019 journal article

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

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

co-author countries: Ireland 🇮🇪 Qatar 🇶🇦 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2019 journal article

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

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

co-author countries: Egypt 🇪🇬 Ireland 🇮🇪 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2019 journal article

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

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

By: D. Franz*, J. Belof*, K. McLaughlin*, C. Cioce*, B. Tudor*, A. Hogan*, L. Laratelli*, M. Mulcair* ...

co-author countries: United Kingdom of Great Britain and Northern Ireland 🇬🇧 United States of America 🇺🇸
author keywords: metal organic framework; molecular dynamics; monte carlo; polarization; simulation software
Sources: Crossref, ORCID
Added: September 16, 2020

2019 journal article

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.

By: L. Han, T. Pham*, M. Zhuo, K. Forrest*, S. Suepaul*, B. Space*, M. Zaworotko*, W. Shi ...

co-author countries: Ireland 🇮🇪 United States of America 🇺🇸
author keywords: metal-organic framework; lanthanide; gas separation; CO2 capture; fluorescence response
Sources: Crossref, ORCID
Added: October 4, 2020

2019 journal article

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.

By: Y. Peng*, C. He*, T. Pham*, T. Wang*, P. Li*, R. Krishna*, K. Forrest*, A. Hogan* ...

co-author countries: China 🇨🇳 Ireland 🇮🇪 Netherlands 🇳🇱 United States of America 🇺🇸
author keywords: binding sites; gas separation; metal-organic frameworks; physisorption; propylene purification
Sources: Crossref, ORCID
Added: September 19, 2020

2019 journal article

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

Science, 366(6462), 241–246.

co-author countries: China 🇨🇳 Ireland 🇮🇪 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2019 journal article

Trace CO2 capture by an ultramicroporous physisorbent with low water affinity

Science Advances, 5(11), eaax9171.

By: S. Mukherjee*, N. Sikdar*, D. O’Nolan*, D. Franz*, V. Gascón*, A. Kumar*, N. Kumar*, H. Scott* ...

co-author countries: Ireland 🇮🇪 New Zealand 🇳🇿 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 16, 2020

2018 journal article

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

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

By: H. He*, Q. Sun*, W. Gao*, J. Perman*, F. Sun*, G. Zhu*, B. Aguila*, K. Forrest*, B. Space*, S. Ma*

co-author countries: China 🇨🇳 United States of America 🇺🇸
author keywords: acid-base pairs; buffers; carbon dioxide fixation; metal-organic frameworks; stability
Sources: Crossref, ORCID
Added: October 4, 2020

2018 journal article

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

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

By: K. Chen*, Q. Yang*, S. Sen*, D. Madden*, A. Kumar*, T. Pham*, K. Forrest*, N. Hosono* ...

co-author countries: Ireland 🇮🇪 Japan 🇯🇵 United States of America 🇺🇸
Source: ORCID
Added: December 1, 2020

2018 journal article

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

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

By: K. Chen*, Q. Yang*, S. Sen*, D. Madden*, A. Kumar*, T. Pham*, K. Forrest*, N. Hosono* ...

co-author countries: Ireland 🇮🇪 Japan 🇯🇵 United States of America 🇺🇸
author keywords: CO production; CO2 capture; gas separation; hybrid ultramicroporous materials; trace CO2 removal
Sources: Crossref, ORCID
Added: October 4, 2020

2018 journal article

Hydrogen Adsorption in a Zeolitic Imidazolate Framework with lta Topology

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

By: T. Pham*, K. Forrest*, H. Furukawa*, J. Eckert* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2018 journal article

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

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

By: D. O’Nolan*, D. Madden*, A. Kumar*, K. Chen*, T. Pham*, K. Forrest*, E. Patyk-Kazmierczak*, Q. Yang* ...

co-author countries: United Kingdom of Great Britain and Northern Ireland 🇬🇧 Ireland 🇮🇪 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2018 journal article

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

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

By: K. Forrest*, D. Franz*, T. Pham* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2018 journal article

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

Science Advances, 4(4), eaaq1636.

By: M. Shivanna*, Q. Yang*, A. Bajpai*, S. Sen*, N. Hosono*, S. Kusaka*, T. Pham*, K. Forrest* ...

co-author countries: Ireland 🇮🇪 Japan 🇯🇵 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 16, 2020

2018 journal article

Robust Ultramicroporous Metal-Organic Frameworks with Benchmark Affinity for Acetylene

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

co-author countries: China 🇨🇳 Ireland 🇮🇪 United States of America 🇺🇸
author keywords: acetylene; gas separation; hydrolytic stability; metal-organic frameworks; ultramicroporous materials
Sources: Crossref, ORCID
Added: September 19, 2020

2018 journal article

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.

By: D. Franz*, Z. Dyott*, K. Forrest*, A. Hogan*, T. Pham* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 16, 2020

2018 journal article

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

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

By: D. M. Franz, M. Djulbegovic, T. Pham & B. Space*

co-author countries: United States of America 🇺🇸
author keywords: metal-organic framework; simulation; gas sorption; carbon dioxide; acetylene; gas separation
Sources: Crossref, ORCID
Added: October 4, 2020

2017 journal article

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

CrystEngComm, 19(24), 3338–3347.

By: K. Forrest*, T. Pham* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2017 journal article

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

Chemical Science, 8(3), 2373–2380.

By: S. Elsaidi*, M. Mohamed*, C. Simon*, E. Braun*, T. Pham*, K. Forrest*, W. Xu*, D. Banerjee* ...

co-author countries: Egypt 🇪🇬 Ireland 🇮🇪 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 16, 2020

2017 journal article

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

CrystEngComm, 19(32), 4646–4665.

By: T. Pham*, K. Forrest*, D. Franz* & B. Space*

co-author countries: Canada 🇨🇦 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2017 journal article

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.

By: M. Zhang*, W. Zhou*, T. Pham*, K. Forrest*, W. Liu*, Y. He*, H. Wu*, T. Yildirim* ...

co-author countries: China 🇨🇳 Ireland 🇮🇪 United States of America 🇺🇸
author keywords: amide ligands; copper; metal-organic frameworks; methane storage; MOF-505 analogues
Sources: Crossref, ORCID
Added: September 16, 2020

2017 journal article

High H2 Sorption Energetics in Zeolitic Imidazolate Frameworks

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

co-author countries: Bulgaria 🇧🇬 Germany 🇩🇪 Italy 🇮🇹 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2017 journal article

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

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

By: H. Scott*, M. Shivanna*, A. Bajpai*, D. Madden*, K. Chen*, T. Pham*, K. Forrest*, A. Hogan* ...

co-author countries: Ireland 🇮🇪 United States of America 🇺🇸
author keywords: ultramicroporous materials; acetylene; carbon dioxide; adsorption; separation
Sources: Crossref, ORCID
Added: September 19, 2020

2017 journal article

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

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

By: K. Forrest*, T. Pham* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2017 journal article

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.

co-author countries: China 🇨🇳 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2017 journal article

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

Chem. Commun., 53(84), 11592–11595.

co-author countries: Ireland 🇮🇪 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 16, 2020

2017 journal article

The rotational dynamics of H2 adsorbed in covalent organic frameworks

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

By: T. Pham*, K. Forrest*, M. Mostrom*, J. Hunt*, H. Furukawa*, J. Eckert*, B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2016 journal article

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

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

By: D. Franz*, K. Forrest*, T. Pham* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 16, 2020

2016 journal article

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

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

By: T. Pham*, K. Forrest* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2016 journal article

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.

By: K. Chen*, H. Scott*, D. Madden*, T. Pham*, A. Kumar*, A. Bajpai*, M. Lusi*, K. Forrest* ...

co-author countries: Ireland 🇮🇪 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2016 journal article

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.

By: S. Elsaidi*, M. Mohamed*, T. Pham*, T. Hussein*, L. Wojtas*, M. Zaworotko*, B. Space*

co-author countries: Egypt 🇪🇬 Ireland 🇮🇪 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2016 journal article

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

Chemical Science, 7(8), 5470–5476.

By: H. Scott*, N. Ogiwara*, K. Chen*, D. Madden*, T. Pham*, K. Forrest*, B. Space*, S. Horike* ...

co-author countries: Ireland 🇮🇪 Japan 🇯🇵 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2016 journal article

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

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

By: T. Pham*, K. Forrest*, J. Eckert* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2016 journal article

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.

By: T. Pham*, K. Forrest*, B. Space* & J. Eckert*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2016 journal article

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.

By: T. Pham*, K. Forrest*, E. Falcão*, J. Eckert* & B. Space*

co-author countries: Brazil 🇧🇷 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2016 journal article

Hybrid Ultra-Microporous Materials for Selective Xenon Adsorption and Separation

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

By: M. Mohamed*, S. Elsaidi*, T. Pham*, K. Forrest*, H. Schaef*, A. Hogan*, L. Wojtas*, W. Xu* ...

co-author countries: Egypt 🇪🇬 Ireland 🇮🇪 United States of America 🇺🇸
author keywords: chromium; hybrid ultra-microporous materials; metal-organic frameworks; separations; xenon
Sources: Crossref, ORCID
Added: October 4, 2020

2016 journal article

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

Langmuir, 32(44), 11492–11505.

By: T. Pham*, K. Forrest*, K. Chen*, A. Kumar*, M. Zaworotko* & B. Space*

co-author countries: Ireland 🇮🇪 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 16, 2020

2016 journal article

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

IUCrJ, 3(6), 430–439.

By: A. Bajpai*, H. Scott*, T. Pham*, K. Chen*, B. Space*, M. Lusi*, M. Perry*, M. Zaworotko*

co-author countries: Ireland 🇮🇪 United States of America 🇺🇸
author keywords: molecular hydrates; CSD survey; hydrate screening experiments; electrostatic potential; hydrogen bonding; N-heterocyclic aromatic compounds
Sources: Crossref, ORCID
Added: September 16, 2020

2016 journal article

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

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

co-author countries: China 🇨🇳 Ireland 🇮🇪 United States of America 🇺🇸
author keywords: CO2 separation; gas sorption; molecular sieving effect; stability; supramolecular isomerism
Sources: Crossref, ORCID
Added: October 4, 2020

2015 journal article

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

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

By: S. Elsaidi*, M. Mohamed*, H. Schaef*, A. Kumar*, M. Lusi*, T. Pham*, K. Forrest*, B. Space* ...

co-author countries: Egypt 🇪🇬 Ireland 🇮🇪 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2015 journal article

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.

co-author countries: China 🇨🇳 Netherlands 🇳🇱 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2015 journal article

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

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

By: S. Elsaidi*, M. Mohamed*, H. Schaef*, A. Kumar*, M. Lusi*, T. Pham*, K. Forrest*, B. Space* ...

co-author countries: Egypt 🇪🇬 Ireland 🇮🇪 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2015 journal article

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

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

By: K. Forrest*, T. Pham*, P. Georgiev*, J. Embs*, N. Waggoner*, A. Hogan*, S. Humphrey*, J. Eckert*, B. Space*

co-author countries: Bulgaria 🇧🇬 Switzerland 🇨🇭 Italy 🇮🇹 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2015 journal article

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

Langmuir, 31(26), 7328–7336.

By: K. Forrest*, T. Pham*, P. Georgiev*, F. Pinzan*, C. Cioce*, T. Unruh*, J. Eckert*, B. Space*

co-author countries: Bulgaria 🇧🇬 Germany 🇩🇪 France 🇫🇷 Italy 🇮🇹 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2015 journal article

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.

co-author countries: Brazil 🇧🇷 Ireland 🇮🇪 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2015 journal article

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

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

By: W. Gao*, R. Cai*, T. Pham*, K. Forrest*, A. Hogan*, P. Nugent*, K. Williams*, L. Wojtas* ...

co-author countries: Saudi Arabia 🇸🇦 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2015 journal article

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.

By: W. Gao*, T. Pham*, K. Forrest*, B. Space*, L. Wojtas*, Y. Chen*, S. Ma*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2015 journal article

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

ChemPhysChem, 16(15), 3170–3179.

co-author countries: United States of America 🇺🇸
author keywords: copper; metal-organic frameworks; Monte Carlo simulations; partial charges; polarization
Sources: Crossref, ORCID
Added: October 4, 2020

2015 journal article

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.

By: A. Green* & B. Space*

co-author countries: United States of America 🇺🇸
MeSH headings : Molecular Dynamics Simulation; Oxygen / chemistry; Silicon Dioxide / chemistry; Spectrum Analysis; Surface Properties; Vibration; Water / chemistry
Sources: Crossref, ORCID
Added: October 4, 2020

2015 journal article

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.

By: T. Pham*, K. Forrest*, A. Hogan*, B. Tudor*, K. McLaughlin*, J. Belof*, J. Eckert*, B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2015 journal article

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.

By: T. Pham*, K. Forrest*, R. Banerjee*, G. Orcajo*, J. Eckert* & B. Space*

co-author countries: Spain 🇪🇸 India 🇮🇳 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2014 journal article

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

Chem. Commun., 50(91), 14109–14112.

co-author countries: Bulgaria 🇧🇬 Germany 🇩🇪 Italy 🇮🇹 Saudi Arabia 🇸🇦 United States of America 🇺🇸
MeSH headings : Adsorption; Hydrogen / chemistry; Molecular Dynamics Simulation; Neutron Diffraction; Organometallic Compounds / chemistry; Rotation; Surface Properties
Sources: Crossref, ORCID
Added: September 19, 2020

2014 journal article

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

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

By: T. Pham*, K. Forrest*, K. McLaughlin*, J. Eckert* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2014 journal article

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

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

By: P. Nugent*, T. Pham*, K. McLaughlin*, P. Georgiev*, W. Lohstroh*, J. Embs*, M. Zaworotko*, B. Space*, J. Eckert*

co-author countries: Bulgaria 🇧🇬 Switzerland 🇨🇭 Germany 🇩🇪 Ireland 🇮🇪 Italy 🇮🇹 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2014 journal article

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.

By: K. Forrest*, T. Pham*, K. McLaughlin*, A. Hogan* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2014 journal article

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.

By: B. Li*, Y. Zhang*, R. Krishna*, K. Yao*, Y. Han*, Z. Wu*, D. Ma*, Z. Shi* ...

co-author countries: China 🇨🇳 Netherlands 🇳🇱 Saudi Arabia 🇸🇦 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2014 journal article

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

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

By: T. Pham*, K. Forrest*, K. McDonald* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2014 journal article

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

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

By: S. Elsaidi*, M. Mohamed*, L. Wojtas*, A. Chanthapally*, T. Pham*, B. Space*, J. Vittal*, M. Zaworotko*

co-author countries: Egypt 🇪🇬 Singapore 🇸🇬 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2014 journal article

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.

By: T. Pham*, K. Forrest*, A. Hogan*, K. McLaughlin*, J. Belof*, J. Eckert*, B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2014 journal article

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

Langmuir, 30(22), 6454–6462.

By: T. Pham*, K. Forrest*, B. Tudor*, S. Elsaidi*, M. Mohamed*, K. McLaughlin*, C. Cioce*, M. Zaworotko*, B. Space*

co-author countries: Egypt 🇪🇬 Ireland 🇮🇪 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2013 journal article

A Polarizable and Transferable PHAST CO2 Potential for Materials Simulation

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

By: A. Mullen*, T. Pham*, K. Forrest*, C. Cioce*, K. McLaughlin* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2013 journal article

A Polarizable and Transferable PHAST N2Potential for Use in Materials Simulation

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

By: C. Cioce*, K. McLaughlin*, J. Belof* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2013 journal article

A Robust Molecular Porous Material with High CO2 Uptake and Selectivity

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

By: P. Nugent*, V. Rhodus*, T. Pham*, K. Forrest*, L. Wojtas*, B. Space*, M. Zaworotko*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2013 journal article

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

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

By: K. Forrest*, T. Pham*, A. Hogan*, K. McLaughlin*, B. Tudor*, P. Nugent*, S. Burd*, A. Mullen* ...

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2013 journal article

Efficient calculation of many-body induced electrostatics in molecular systems

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

By: K. McLaughlin*, C. Cioce, T. Pham, J. Belof & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2013 journal article

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

Chemical Communications, 49(16), 1606.

By: P. Nugent*, V. Rhodus*, T. Pham*, B. Tudor*, K. Forrest*, L. Wojtas*, B. Space*, M. Zaworotko*

co-author countries: United States of America 🇺🇸
MeSH headings : Adsorption; Carbon Dioxide / chemistry; Copper / chemistry; Methane / chemistry; Models, Molecular; Nitrogen / chemistry; Organometallic Compounds / chemical synthesis; Organometallic Compounds / chemistry; Surface Properties
Sources: Crossref, ORCID
Added: September 19, 2020

2013 journal article

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.

By: K. Forrest*, T. Pham*, P. Nugent*, S. Burd*, A. Mullen*, L. Wojtas*, M. Zaworotko*, B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2013 journal article

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

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

By: T. Pham*, K. Forrest*, J. Eckert*, P. Georgiev*, A. Mullen*, R. Luebke*, A. Cairns*, Y. Belmabkhout* ...

co-author countries: Bulgaria 🇧🇬 Germany 🇩🇪 Italy 🇮🇹 Saudi Arabia 🇸🇦 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2013 journal article

Pillar substitution modulates CO2 affinity in “mmo” topology networks

Chemical Communications, 49(84), 9809.

By: M. Mohamed*, S. Elsaidi*, T. Pham*, K. Forrest*, B. Tudor*, L. Wojtas*, B. Space*, M. Zaworotko*

co-author countries: Egypt 🇪🇬 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2013 journal article

Porous materials with optimal adsorption thermodynamics and kinetics for CO2 separation

Nature, 495(7439), 80–84.

By: P. Nugent*, Y. Belmabkhout*, S. Burd*, A. Cairns*, R. Luebke*, K. Forrest*, T. Pham*, S. Ma* ...

co-author countries: Saudi Arabia 🇸🇦 United States of America 🇺🇸
MeSH headings : Adsorption; Biofuels; Carbon Dioxide / chemistry; Carbon Dioxide / isolation & purification; Kinetics; Porosity; Substrate Specificity; Thermodynamics
Sources: Crossref, ORCID
Added: September 19, 2020

2013 journal article

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

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

By: B. Tudor & B. Space*

Sources: Crossref, ORCID
Added: September 19, 2020

2013 journal article

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

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

By: T. Pham*, K. Forrest*, K. McLaughlin*, B. Tudor*, P. Nugent*, A. Hogan*, A. Mullen*, C. Cioce*, M. Zaworotko*, B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2013 journal article

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.

co-author countries: Saudi Arabia 🇸🇦 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2012 journal article

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

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

By: K. McLaughlin*, C. Cioce*, J. Belof* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2012 journal article

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

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

By: A. Green*, A. Perry*, P. Moore* & B. Space*

co-author countries: United States of America 🇺🇸
MeSH headings : Carbon Tetrachloride / chemistry; Molecular Conformation; Molecular Dynamics Simulation; Spectrum Analysis; Time Factors; Vibration; Water / chemistry
Sources: Crossref, ORCID
Added: September 19, 2020

2012 journal article

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.

By: K. McLaughlin*, C. Cioce*, J. Belof* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2012 journal article

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.

By: M. Mohamed*, S. Elsaidi*, L. Wojtas*, T. Pham*, K. Forrest*, B. Tudor*, B. Space*, M. Zaworotko*

co-author countries: Egypt 🇪🇬 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2012 journal article

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.

co-author countries: Germany 🇩🇪 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2012 journal article

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.

By: K. Forrest*, T. Pham*, K. McLaughlin*, J. Belof*, A. Stern*, M. Zaworotko*, B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2012 journal article

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

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

By: A. Stern*, J. Belof*, M. Eddaoudi* & B. Space*

co-author countries: United States of America 🇺🇸
MeSH headings : Adsorption; Hydrogen / chemistry; Models, Molecular; Monte Carlo Method; Organometallic Compounds / chemistry; Quantum Theory
Sources: Crossref, ORCID
Added: September 19, 2020

2011 journal article

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

Organometallics, 30(10), 2739–2746.

By: J. Belof*, C. Cioce*, X. Xu*, X. Zhang*, B. Space* & H. Woodcock*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2010 journal article

Atomic Charges Derived from Electrostatic Potentials for Molecular and Periodic Systems

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

By: D. Chen*, A. Stern*, B. Space* & J. Johnson*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2010 journal article

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

Polymer, 51(21), 4790–4805.

By: B. Hilker*, K. Fields*, A. Stern*, B. Space*, X. Zhang* & J. Harmon*

co-author countries: United States of America 🇺🇸
author keywords: Dielectric analysis (DEA); Polymer Composite; Degradation
Sources: Crossref, ORCID
Added: September 19, 2020

2010 journal article

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.

By: N. McIntyre*, E. Lowe*, J. Belof*, M. Ivkovic*, J. Shafer*, B. Space*, D. Merkler*

co-author countries: United States of America 🇺🇸
MeSH headings : Copper / chemistry; Hydrogen / chemistry; Hydroxylation; Mixed Function Oxygenases / chemistry; Mixed Function Oxygenases / metabolism; Multienzyme Complexes / chemistry; Multienzyme Complexes / metabolism; Oxidation-Reduction; Protein Processing, Post-Translational; Quantum Theory; Stereoisomerism
Sources: Crossref, ORCID
Added: September 19, 2020

2009 journal article

A Predictive Model of Hydrogen Sorption for Metal−Organic Materials

The Journal of Physical Chemistry C, 113(21), 9316–9320.

By: J. Belof*, A. Stern* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2008 journal article

An Accurate and Transferable Intermolecular Diatomic Hydrogen Potential for Condensed Phase Simulation

Journal of Chemical Theory and Computation, 4(8), 1332–1337.

By: J. Belof*, A. Stern* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2008 journal article

Making a life in the physical sciences

Journal of Organizational Behavior, 29(6), 755–759.

By: B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2008 journal article

Photophysical Studies of the Trans to Cis Isomerization of the Push−Pull Molecule: 1-(Pyridin-4-yl)-2-(N-methylpyrrol-2-yl)ethene (mepepy)

The Journal of Physical Chemistry A, 112(36), 8310–8315.

By: A. Mokdad*, J. Belof*, S. Yi*, S. Shuler*, M. McLaughlin*, B. Space*, R. Larsen*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2007 journal article

A Distributed Hyperpolarizability Model for Liquid Water

Computing Letters, 3(2), 431–440.

By: C. Neipert* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2007 journal article

Generalized Computational Time Correlation Function Approach:  Quantifying Quadrupole Contributions to Vibrationally Resonant Second-Order Interface-Specific Optical Spectroscopies†

The Journal of Physical Chemistry C, 111(25), 8749–8756.

By: C. Neipert*, B. Space* & A. Roney*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2007 journal article

On the Mechanism of Hydrogen Storage in a Metal−Organic Framework Material

Journal of the American Chemical Society, 129(49), 15202–15210.

By: J. Belof*, A. Stern*, M. Eddaoudi* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2006 journal article

A combined photothermal and molecular dynamics method for determining molecular volume changes

Chemical Physics Letters, 418(1-3), 137–141.

By: C. Ridley*, A. Stern*, T. Green*, R. DeVane*, B. Space*, J. Miksosvska*, R. Larsen*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2006 journal article

A time correlation function theory describing static field enhanced third order optical effects at interfaces

The Journal of Chemical Physics, 125(22), 224706.

By: C. Neipert* & B. Space*

co-author countries: United States of America 🇺🇸
MeSH headings : Computer Simulation; Models, Chemical; Models, Molecular; Optics and Photonics; Static Electricity; Statistics as Topic; Surface Properties; Time Factors
Sources: Crossref, ORCID
Added: September 19, 2020

2006 journal article

Theoretical Investigation of the Temperature Dependence of the Fifth-Order Raman Response Function of Fluid and Liquid Xenon†

The Journal of Physical Chemistry B, 110(8), 3773–3781.

By: R. DeVane*, C. Kasprzyk*, B. Space* & T. Keyes*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2006 journal article

Theoretical Modeling of Interface Specific Vibrational Spectroscopy:  Methods and Applications to Aqueous Interfaces

Chemical Reviews, 106(4), 1234–1258.

By: A. Perry*, C. Neipert*, B. Space* & P. Moore*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2006 journal article

Time correlation function and finite field approaches to the calculation of the fifth order Raman response in liquid xenon

The Journal of Chemical Physics, 125(23), 234501.

By: R. DeVane, B. Space*, T. Jansen & T. Keyes

Sources: Crossref, ORCID
Added: September 19, 2020

2005 journal article

A theoretical description of the polarization dependence of the sum frequency generation spectroscopy of the water/vapor interface

The Journal of Chemical Physics, 123(14), 144705.

By: A. Perry*, C. Neipert*, C. Kasprzyk*, T. Green*, B. Space* & P. Moore*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2005 journal article

Applications of a time correlation function theory for the fifth-order Raman response function I: Atomic liquids

The Journal of Chemical Physics, 123(19), 194507.

By: R. DeVane*, C. Ridley*, B. Space* & T. Keyes*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2005 journal article

Identification of a wagging vibrational mode of water molecules at the water/vapor interface

Physical Review E, 71(5).

By: A. Perry*, C. Neipert*, C. Ridley*, B. Space* & P. Moore*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2004 journal article

A Molecular Dynamics Study of Aggregation Phenomena in Aqueousn-Propanol

The Journal of Physical Chemistry B, 108(22), 7389–7401.

By: A. Roney*, B. Space*, E. Castner*, R. Napoleon* & P. Moore*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2004 journal article

A time correlation function theory of two-dimensional infrared spectroscopy with applications to liquid water

The Journal of Chemical Physics, 121(8), 3688–3701.

By: R. DeVane*, B. Space*, A. Perry*, C. Neipert*, C. Ridley* & T. Keyes*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2004 journal article

Tractable theory of nonlinear response and multidimensional nonlinear spectroscopy

Physical Review E, 70(5).

By: R. DeVane*, C. Ridley*, B. Space* & T. Keyes*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2003 journal article

A Molecular Dynamics Method for Calculating Molecular Volume Changes Appropriate for Biomolecular Simulation

Biophysical Journal, 85(5), 2801–2807.

By: R. DeVane*, C. Ridley*, R. Larsen*, B. Space*, P. Moore* & S. Chan*

co-author countries: Taiwan, Province of China 🇹🇼 United States of America 🇺🇸
MeSH headings : Algorithms; Biopolymers / chemistry; Computer Simulation; Methane / chemistry; Models, Chemical; Models, Molecular; Molecular Conformation; Motion; Peptides / chemistry; Protein Conformation; Protein Structure, Secondary; Solvents / chemistry; Water / chemistry
Sources: Crossref, ORCID
Added: September 19, 2020

2003 journal article

A combined time correlation function and instantaneous normal mode study of the sum frequency generation spectroscopy of the water/vapor interface

The Journal of Chemical Physics, 118(18), 8411–8419.

By: A. Perry, H. Ahlborn, B. Space* & P. Moore

Sources: Crossref, ORCID
Added: September 19, 2020

2003 journal article

A time correlation function theory for the fifth order Raman response function with applications to liquid CS2

The Journal of Chemical Physics, 119(12), 6073–6082.

By: R. DeVane*, C. Ridley*, B. Space* & T. Keyes*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2002 chapter

A Combined Time Correlation Function and Instantaneous Normal Mode Investigation of Liquid-State Vibrational Spectroscopy

In ACS Symposium Series (pp. 30–43).

By: P. Moore*, H. Ahlborn* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2001 journal article

A Novel Technique for the Measurement of Polarization-Specific Ultrafast Raman Responses

The Journal of Physical Chemistry A, 105(43), 9851–9858.

By: S. Constantine, J. Gardecki, Y. Zhou, L. Ziegler, X. Ji & B. Space*

Sources: Crossref, ORCID
Added: October 4, 2020

2000 journal article

A combined instantaneous normal mode and time correlation function description of the optical Kerr effect and Raman spectroscopy of liquid CS2

The Journal of Chemical Physics, 112(9), 4186–4192.

By: X. Ji*, H. Ahlborn*, B. Space*, P. Moore*, Y. Zhou*, S. Constantine*, L. Ziegler*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

2000 journal article

A theoretical investigation of the temperature dependence of the optical Kerr effect and Raman spectroscopy of liquid CS2

The Journal of Chemical Physics, 113(19), 8693–8699.

By: X. Ji*, H. Ahlborn*, B. Space* & P. Moore*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2000 journal article

An atomically detailed description of metal–dielectric interfaces: The crossover from surface to bulk conducting properties of Ag–Xe

The Journal of Chemical Physics, 112(24), 10998–11004.

By: V. Shah*, H. Bowen* & B. Space*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

2000 journal article

The effect of isotopic substitution and detailed balance on the infrared spectroscopy of water: A combined time correlation function and instantaneous normal mode analysis

The Journal of Chemical Physics, 112(18), 8083–8088.

By: H. Ahlborn*, B. Space* & P. Moore*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

1999 journal article

A combined instantaneous normal mode and time correlation function description of the infrared vibrational spectrum of ambient water

The Journal of Chemical Physics, 111(23), 10622–10632.

By: H. Ahlborn*, X. Ji*, B. Space* & P. Moore*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: October 4, 2020

1998 journal article

Electrostatic potential surfaces and geometries of novel N-acylglycine substrates for peptididylglycine A-amidating enzyme via electronic structure calculations and comparison with crystal structures

Abstracts of Papers of the American Chemical Society, 216, 711–711.

By: E. Esposito, J. Juliani & B. Space

Source: NC State University Libraries
Added: October 4, 2020

1998 journal article

Instantaneous normal mode theory of condensed phase absorption

Abstracts of Papers of the American Chemical Society, 216, 765–765.

By: H. Ahlborn, B. Space, X. Ji & P. Moore

Source: NC State University Libraries
Added: October 4, 2020

1998 journal article

The Utilization of Electronics Structure Calculations and Crystal Structures for the Structural Comparison of Novel N-Acylglycine Substrates for Peptidylglycine -Amidating Enzyme

Pennsylvania Academy of Science Publications, 71, 170–170.

By: E. Esposito, B. Space & B. Manner

Source: NC State University Libraries
Added: October 4, 2020

1998 journal article

The infrared spectra of water from quantum mechanical and classical instantaneous normal mode (INM) theories

Abstracts of Papers of the American Chemical Society, 216, 760–760.

By: X. Ji, B. Space & H. Ahlborn

Source: NC State University Libraries
Added: October 4, 2020

1998 journal article

The structural comparison of novel N-acylglycine substrates for peptidylglycine alpha-amidating enzyme through the utilization of electronic structure calculations and crystal structures

Abstracts of Papers of the American Chemical Society, 215, 218–218.

By: E. Esposito & B. Space

Source: NC State University Libraries
Added: October 4, 2020

1997 journal article

The origin and molecularly detailed calculation of the effective mass of excess electrons in condensed xenon

Abstracts of Papers of the American Chemical Society, 214, 66- PHYS.

By: B. Space & F. Bowen

Source: NC State University Libraries
Added: October 10, 2020

1997 journal article

The structural activity relationship of novel N-Acylglycine substrates for peptidylglycine alpha-amidating enzyme through the utilization of computational chemistry

Abstracts of Papers of the American Chemical Society, 214, 133–CHED.

By: E. Esposito, B. Space & D. Merkler

Source: NC State University Libraries
Added: October 4, 2020

1992 journal article

Dynamics of trapping and localization of excess electrons in simple fluids

The Journal of Chemical Physics, 96(1), 652–663.

By: B. Space* & D. Coker

Sources: Crossref, ORCID
Added: September 19, 2020

1992 thesis

Energetics and dynamics of excess electrons in simple fluids

(Ph. D. Thesis). Boston University, Boston, MA.

By: B. Space

Source: NC State University Libraries
Added: October 10, 2020

1992 journal article

Nonadiabatic Dynamics of Excess Electrons in Molten-Salts

Abstracts of Papers of the American Chemical Society, 203, 271- PHYS.

By: B. Space & D. Coker

Source: NC State University Libraries
Added: October 4, 2020

1992 journal article

Nonadiabatic Trapping and Localization Mechanisms of Excess Electrons in Fluids

Abstracts of Papers of the American Chemical Society, 203, 273– PHYS.

By: D. Coker & B. Space

Source: NC State University Libraries
Added: October 4, 2020

1991 journal article

Nonadiabatic dynamics of excited excess electrons in simple fluids

The Journal of Chemical Physics, 94(3), 1976–1984.

By: B. Space* & D. Coker

Sources: Crossref, ORCID
Added: September 19, 2020

1989 journal article

Interchannel interactions following shape resonant excitation of core electrons

Chemical Physics, 129(1), 65–71.

By: E. Poliakoff*, L. Kelly*, L. Duffy*, B. Space*, P. Roy*, S. Southworth*, M. White*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

1989 journal article

Vibrationally resolved shape resonant photoionization of N2O

The Journal of Chemical Physics, 90(3), 1544–1550.

By: L. Kelly*, L. Duffy*, B. Space*, E. Poliakoff*, P. Roy*, S. Southworth*, M. White*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

1988 journal article

Vibrationally resolved electronic autoionization of core–hole resonances

The Journal of Chemical Physics, 89(7), 4048–4053.

By: E. Poliakoff*, L. Kelly*, L. Duffy*, B. Space*, P. Roy*, S. Southworth*, M. White*

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 19, 2020

Employment

Updated: June 4th, 2021 07:52

2021 - present

North Carolina State University Raleigh, North Carolina, US
Professor Chemistry