Works (159)
Updated: December 18th, 2024 16:55
2024 article
A Propeller-Like Ligand-Directed Construction of a Tetranuclear Cerium-Organic Framework for Single-Step Ethylene Purification from Ternary C<sub>2</sub> Mixtures
Yang, N., Li, H.-X., Ritter, L., Du, G.-T., Guo, X.-A., Space, B., & Xue, D.-X. (2024, July 23). INORGANIC CHEMISTRY, Vol. 7.
Sources: ORCID, Web Of Science, NC State University Libraries
Added: August 1, 2024
2024 journal article
Ethane/Ethylene Separations in Flexible Diamondoid Coordination Networks via an Ethane-Induced Gate-Opening Mechanism
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146(6), 4153–4161.
Sources: Web Of Science, NC State University Libraries
Added: February 26, 2024
2024 article
PHAHST Potential: Modeling Sorption in a Dispersion-Dominated Environment
Ritter, L., Tudor, B., Hogan, A., Pham, T., & Space, B. (2024, June 18). JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol. 6.
UN Sustainable Development Goal Categories
13. Climate Action
(OpenAlex)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: June 22, 2024
2024 article
Stimulus-Induced Dynamic Behavior Regulation of Flexible Crystals through the Tuning of Module Rigidity
Fang, H., Liu, X.-Y., Ding, H.-J., Mulcair, M., Space, B., Huang, H., … Bu, X.-H. (2024, May 10). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol. 5.
Sources: ORCID, Web Of Science, NC State University Libraries
Added: May 15, 2024
2024 article
Trailblazing Kr/Xe Separation: The Birth of the First Kr-Selective Material
Mohamed, M. H., Elzeny, I., Samuel, J., Huang, Y., Helal, A. S., Galanek, M., … Elsaidi, S. K. (2024, April 22). ACS APPLIED MATERIALS & INTERFACES, Vol. 4.
author keywords: metal-organic frameworks; Kr/Xe separation; Kr-selective materials; HKUST-1; flexibility; defect engineering
open access via pubs.acs.org (publisher PDF)
Sources: Web Of Science, NC State University Libraries
Added: June 17, 2024
2024 article
Turning Normal to Abnormal: Reversing CO<sub>2</sub>/C2-Hydrocarbon Selectivity in HKUST-1
Mohamed, M. H., Elzeny, I., Samuel, J., Xu, W., Malliakas, C. D., Picard, Y. N., … Elsaidi, S. K. (2024, January 9). ADVANCED FUNCTIONAL MATERIALS, Vol. 1.
author keywords: CO2-hydrocarbon separation; CuBTC; defect engineering; densification; metal-organic frameworks; monoliths
Sources: Web Of Science, NC State University Libraries
Added: January 16, 2024
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.
author keywords: Gas-Sorption; Photochromism; SCXRD; Stimuli-Responsive Compounds; Switching
Sources: Web Of Science, NC State University Libraries
Added: April 24, 2023
2023 article
Cu-ATC <i>vs.</i> Cu-BTC: comparing the H<sub>2</sub> 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.
Sources: Web Of Science, NC State University Libraries
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.
Sources: Web Of Science, NC State University Libraries, 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.
author keywords: metal-organic frameworks; adsorption; micropores; inelastic neutron scattering
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: March 7, 2022
2022 journal article
Methane storage in flexible and dynamical metal–organic frameworks
Chemical Physics Reviews.
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.
author keywords: Gas Separation; Krypton; Metal-Organic Frameworks; Self-Adjusting; Xenon
TL;DR:
This work provides a benchmark Xe adsorbent and proposes a new route to construct smart materials for efficient separations by self-adjusting metal-organic framework based on multiple weak binding interactions to capture trace Xe and Kr from the nuclear reprocessing off-gas.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
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.
author keywords: coordination networks; crystal engineering; ethylene purification; physisorption; porous materials
TL;DR:
MFSIX‐17‐Ni are consequently the first physisorbents that enable single‐step production of polymer‐grade ethylene from a ternary equimolar mixture of ethylene, acetylene and CO2 thanks to coadsorption of the latter two gases.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
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.
author keywords: indium-organic framework; Strecker reaction; one-pot; recyclability; computational modeling
TL;DR:
The constructed MOF demonstrates excellent performance as a heterogeneous Lewis acid catalyst for highly efficient conversion in a one-pot multicomponent Strecker reaction for the preparation of α-aminonitriles under solvent-free conditions, which can be easy to separate and recycle without significant loss of activity for up to seven cycles.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
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.
TL;DR:
This work reports a novel strategy involving the regulation of a hydrogen-bonding nanotrap on the pore surface to promote the separation of C2H2/CO2 mixtures in three isostructural metal-organic frameworks (MOFs, named MIL-160, CAU-10H, andCAU-23).
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
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).
TL;DR:
Dynamic breakthrough experiments demonstrate that the selective binding exhibited by Zn-atz-oba can produce polymer-grade purity (>99.95%) C2H4 from binary, ternary and quaternary gas mixtures in a single step.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: December 13, 2021
2021 journal article
Tuning the Selectivity between C2H2 and CO2 in Molecular Porous Materials
LANGMUIR, 37(47), 13838–13845.
Sources: Web Of Science, NC State University Libraries
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.
author keywords: metal-organic framework (MOF); reticular chemistry; methane storage; aqueous stability; high gravimetric and volumetric uptake
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
author keywords: acetylene; adsorption; gas separation; halogens; metal-organic frameworks
TL;DR:
A family of three isostructural, ultramicroporous (< 7 Å) diamondoid metal-organic frameworks, [Cu(TMBP)X)X), TCuX, offer new benchmark C2H2/CO2 separation selectivity at ambient temperature and pressure.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: February 5, 2021
2020 journal article
Innentitelbild: Ultramicropore Engineering by Dehydration to Enable Molecular Sieving of H2 by Calcium Trimesate (Angew. Chem. 37/2020)
Angewandte Chemie.
Source: ORCID
Added: December 1, 2020
2020 journal article
Inside Cover: Ultramicropore Engineering by Dehydration to Enable Molecular Sieving of H2 by Calcium Trimesate (Angew. Chem. Int. Ed. 37/2020)
Angewandte Chemie International Edition.
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).
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries, 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).
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
TL;DR:
It is shown that the implementation of classical polarization for simulations in MOFs can be necessary for the accurate modeling of an adsorbate in these materials, particularly those that contain open-metal sites.
(via Semantic Scholar)
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.
TL;DR:
PHAHST (potentials with high accuracy, high speed, and transferability) intermolecular potential energy functions have been developed from first principles for H2, N2, the noble gases, and a metal-organic material, HKUST-1 and are recommended for use in complex heterogeneous simulations where existing potentials may be inadequate.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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).
Sources: Crossref, NC State University Libraries, 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.
Sources: Crossref, NC State University Libraries
Added: September 16, 2020
2020 journal article
Ultramicropore Engineering by Dehydration to Enable Molecular Sieving of H2 by Calcium Trimesate
Angewandte Chemie International Edition.
author keywords: crystal engineering; hydrogen; physisorption; porous materials; size-sieving
TL;DR:
It is reported that dehydration of the ultramicroporous metal-organic framework Ca-trimesate, Ca(HBTC), bnn-1-Ca, offers ideal selectivities for H 2 /CO 2 and H2/N2 under cryogenic conditions.
(via Semantic Scholar)
Source: ORCID
Added: December 1, 2020
2020 journal article
Ultramicropore Engineering by Dehydration to Enable Molecular Sieving of H2 by Calcium Trimesate
Angewandte Chemie.
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.
author keywords: coal-mine methane; cooperative effect; gas separation; metal-organic frameworks; nano-traps
TL;DR:
The IAST calculations and the breakthrough experiments revealed that the alkyl MOF-based methane nano-trap is a new benchmark for CH4 /N2 separation, thereby providing a new perspective for capturing methane from coal-mine methane to recover fuel and reduce greenhouse gas emissions.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
TL;DR:
Real time dynamic breakthrough studies reveal the high adsorption selectivity toward CO2 for these binary mixed gases at 295 K and 1 bar, and capacity considerations in mixed gas phases are also important to check the performance of a given adsorbent.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
TL;DR:
The data supports that the atypical sorption behavior is a result of loading-dependent structural changes in the flexible framework of NKU-FlexMOF-1 induced by sorbate specific guest-framework interactions.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
TL;DR:
A physisorbent (TIFSIX-3-Ni) is reported that exhibits new benchmark CO2/CH4 selectivity and fast kinetics, thereby enabling one-step LNG processing to CO2 levels of 25 ppm.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries, 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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
author keywords: metal organic framework; molecular dynamics; monte carlo; polarization; simulation software
TL;DR:
A driving aim of this work is to consider periodic, long‐range polarization effects in classical simulation, and both codes are optimized to perform such calculations.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
author keywords: metal-organic framework; lanthanide; gas separation; CO2 capture; fluorescence response
TL;DR:
It is found that the CO2 adsorption capacity and binding energy were gradually enhanced as lanthanide contracting and the strong CO2 binding affinity endows NKMOF-3-Ln excellent CO2 separation performance, verified by experimental breakthrough results.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
author keywords: binding sites; gas separation; metal-organic frameworks; physisorption; propylene purification
TL;DR:
A class of microporous metal-organic frameworks (NKMOF-1-M) with exceptional water stability and remarkably high uptakes for both propyne and propadiene at low pressures is reported, providing important guidance on using ultramicroporous MOFs as physisorbent materials.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
TL;DR:
A synergistic sorbent separation method for the one-step production of polymer-grade C2H4 from ternary or quaternary gas mixtures with a series of physisorbents in a packed-bed geometry is introduced.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries, ORCID
Added: September 19, 2020
2019 journal article
Trace CO2 capture by an ultramicroporous physisorbent with low water affinity
Science Advances, 5(11), eaax9171.
TL;DR:
SIFSIX-18-Ni-β is prototypal for a previously unknown class of physisorbents that exhibit effective trace CO2 capture under both dry and humid conditions, and offers fast sorption kinetics to enable selective capture of CO2 over both N2 and H2O.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
author keywords: acid-base pairs; buffers; carbon dioxide fixation; metal-organic frameworks; stability
TL;DR:
The strategy demonstrated herein is the design and synthesis of an organic ligand that behaves as a buffer to drastically boost the aqueous stability of a porous MOF (JUC-1000), which maintains its structural integrity at low and high pH values.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: October 4, 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.
author keywords: CO production; CO2 capture; gas separation; hybrid ultramicroporous materials; trace CO2 removal
TL;DR:
Two hybrid ultramicroporous materials, SIFSix-3-Ni and TIFSIX-2-Cu-i, which are known to exhibit strong affinity for CO2, were examined with respect to their performance for separation from CO gas mixtures, and ultra-pure CO was obtained.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries, ORCID
Added: October 4, 2020
2018 journal article
Efficient CO2 Removal for Ultra‐Pure CO Production by Two Hybrid Ultramicroporous Materials
Angewandte Chemie.
Source: ORCID
Added: December 1, 2020
2018 journal article
Hydrogen Adsorption in a Zeolitic Imidazolate Framework with lta Topology
The Journal of Physical Chemistry C, 122(27), 15435–15445.
Sources: Crossref, NC State University Libraries
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.
TL;DR:
Phases of a 2-fold pcu hybrid ultramicroporous material, SIFSIX-14-Cu-i, exhibiting 99%, 93%, 89%, and 70% partial interpenetration have been obtained, revealing that as the proportion of inter penetrated component decreases, so does the separation performance.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: October 4, 2020
2018 journal article
Readily accessible shape-memory effect in a porous interpenetrated coordination network
Science Advances, 4(4), eaaq1636.
TL;DR:
Analysis of the structural information concerning the three phases of X-pcu-3-Zn-3i enabled us to understand structure-function relationships and propose crystal engineering principles for the design of more examples of shape-memory porous materials.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
author keywords: acetylene; gas separation; hydrolytic stability; metal-organic frameworks; ultramicroporous materials
TL;DR:
Two ultramicroporous metal-organic framework physisorbents, NKMOF-1-M (M=Cu or Ni), offer high hydrolytic stability and benchmark selectivity towards acetylene versus several gases at ambient temperature, and possesses the highest selectivities yet reported for C2 H2 /CO2 and C2H2 /CH4.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
2018 journal article
Theoretical study of the effect of halogen substitution in molecular porous materials for CO<sub>2</sub> and C<sub>2</sub>H<sub>2</sub> sorption
AIMS Materials Science, 5(2), 226–245.
author keywords: metal-organic framework; simulation; gas sorption; carbon dioxide; acetylene; gas separation
Sources: Crossref, NC State University Libraries
Added: October 4, 2020
2017 journal article
Comparing the mechanism and energetics of CO2 sorption in the SIFSIX series
CrystEngComm, 19(24), 3338–3347.
Sources: Crossref, NC State University Libraries, ORCID
Added: September 19, 2020
2017 journal article
Experimental and theoretical investigations of the gas adsorption sites in rht-metal–organic frameworks
CrystEngComm, 19(32), 4646–4665.
Sources: Crossref, NC State University Libraries, 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.
author keywords: amide ligands; copper; metal-organic frameworks; methane storage; MOF-505 analogues
Sources: Crossref, NC State University Libraries
Added: September 16, 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.
author keywords: ultramicroporous materials; acetylene; carbon dioxide; adsorption; separation
TL;DR:
A new hybrid ultramicroporous material, [Ni(1,4-di(pyridine-2-yl)benzene)2(Cr2O7)]n (DICRO-4-Ni-i), has been prepared and structurally characterized and strong selectivity for C2H2 over CO2 (SAC) is observed.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
TL;DR:
This study demonstrates how utilizing a classical polarizable force field led to the reproduction of experimental observables and allowed for an accurate description of the sorption mechanism in this MOF that is an important member of the rht-MOF family.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries, 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.
TL;DR:
Insight is provided into the CO2 and H2 sorption mechanisms in this MOF containing open-metal sites and small pore sizes for the first time through a classical polarizable force field.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries, ORCID
Added: September 19, 2020
2017 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.
TL;DR:
Grand canonical Monte Carlo simulations of gas sorption were performed in Cu-TDPAH, a metal-organic framework with rht topology, and it was discovered that most sorbates prefer to sorb onto or near the Cu2+ ions that exhibit the greater partial positive charge.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries, ORCID
Added: September 16, 2020
2017 journal article
The effect of centred versus offset interpenetration on C2H2 sorption in hybrid ultramicroporous materials
Chem. Commun., 53(84), 11592–11595.
TL;DR:
This study reveals that offset interpenetration can be antagonistic with respect to C 2H2 separation from C2H2/C2H4 gas mixtures.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries, 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.
TL;DR:
The power of using INS experiments in conjunction with theoretical calculations to gain valuable insights into the nature of the binding sites and, for the first time, the rotational dynamics of H2 adsorbed in COFs is demonstrated.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
TL;DR:
The power of using molecular simulations to elucidate an unusual H2 sorption behavior in a MOF shows the power of utilizing well-known H2 potentials that have been widely used for MOF-H2 theoretical studies.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: October 4, 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.
Sources: Crossref, NC State University Libraries
Added: September 19, 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.
TL;DR:
Calculations of the PES used for two- dimensional quantum rotation as well as rigorous five-dimensional quantum coupled translation-rotation dynamics are described and demonstrate that the combination of INS measurements and computational modeling can provide important and detailed insights into the molecular mechanism of H2 adsorption in porous materials.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
2016 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.
Sources: Crossref, NC State University Libraries
Added: September 16, 2020
2016 journal article
High H2 Sorption Energetics in Zeolitic Imidazolate Frameworks
The Journal of Physical Chemistry C, 121(3), 1723–1733.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: October 4, 2020
2016 journal article
Hybrid Ultra-Microporous Materials for Selective Xenon Adsorption and Separation
Angewandte Chemie International Edition, 55(29), 8285–8289.
author keywords: chromium; hybrid ultra-microporous materials; metal-organic frameworks; separations; xenon
TL;DR:
It is shown that an underexplored class of porous materials called hybrid ultra-microporous materials (HUMs) affords new benchmark selectivity for Xe separation from Xe/Kr mixtures.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: October 4, 2020
2016 journal article
Theoretical Investigations of CO2 and H2 Sorption in Robust Molecular Porous Materials
Langmuir, 32(44), 11492–11505.
TL;DR:
The detailed insights that molecular simulations can provide on the CO2 and H2 sorption mechanism in MPMs are illustrated and the remarkable H2 Sorption properties for MPM-1-TIFSIX have been confirmed.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
author keywords: molecular hydrates; CSD survey; hydrate screening experiments; electrostatic potential; hydrogen bonding; N-heterocyclic aromatic compounds
TL;DR:
The propensity for crystalline hydrate formation by molecular compounds that are devoid of strong hydrogen-bond donors has been analyzed and rationalized through a Cambridge Structural Database survey, systematic hydrate screening experiments and computational studies.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
author keywords: CO2 separation; gas sorption; molecular sieving effect; stability; supramolecular isomerism
TL;DR:
Qc-5-Cu-sql-β, a narrow pore polymorph of the square lattice (sql) coordination network Qc- 5- Cu- SQL-α, adsorbs CO2 while excluding both CH4 and N2 and is stable to moisture and its separation performance is unaffected by humidity.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
TL;DR:
Correction for 'Hydrophobic pillared square grids for selective removal of CO2 from simulated flue gas' by Sameh K. Elsaidi et al.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
2015 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.
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
2015 journal article
Dramatic Effect of the Electrostatic Parameters on H2 Sorption in an M-MOF-74 Analogue
Crystal Growth & Design, 16(2), 867–874.
Sources: Crossref, NC State University Libraries
Added: October 4, 2020
2015 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.
TL;DR:
An extremely high rotational barrier was calculated for H2 sorbed at the most favorable site in α-[Mg3(O2CH)6] (81.59 meV), which is currently the highest yet for a neutral MOF.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
TL;DR:
The introduction of the combination of open metal site (OMS) and π-complexation into MOF has led to very high ethylene-ethane adsorption selectivity at 318 K, as illustrated in the context of MIL-101-Cr-SO3Ag.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
TL;DR:
An isostructural family of metal organic materials of general formula M(linker)2(pillar)], linker = pyrazine, pillar = hexaflourosilicate and M = Zn, Cu, Ni and Co exhibits highly selective removal of CO2 from dry and wet simulated flue gas.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
TL;DR:
The H2 molecule at the primary sorption site in [Zn(trz)(tftph)] exhibits a rotational barrier that exceeds that for most neutral MOFs with open-metal sites according to an empirical phenomenological model, and this was further validated by calculating the rotational potential energy surface for H2 at this site.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
TL;DR:
A primitive cubic network of formula [Ni(1,2-bis(4-pyridyl)acetylene)2(Cr2O7)]n, , has been synthesised and found to exhibit a novel type of inclined 2-fold interpenetration and an isosteric heat of adsorption (Q(st)) of 30.5 kJ mol(-1) towards CO2 at zero loading.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
author keywords: copper; metal-organic frameworks; Monte Carlo simulations; partial charges; polarization
TL;DR:
This study demonstrates how the binding site about the metal paddlewheels in the rht-MOF platform can be controlled by changing the functionality on the organic ligand.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
2014 journal article
A high rotational barrier for physisorbed hydrogen in an fcu-metal–organic framework
Chem. Commun., 50(91), 14109–14112.
MeSH headings : Adsorption; Hydrogen / chemistry; Molecular Dynamics Simulation; Neutron Diffraction; Organometallic Compounds / chemistry; Rotation; Surface Properties
TL;DR:
A combined inelastic neutron scattering and theoretical study of H2 sorption in Y-FTZB, a recently reported metal-organic framework (MOF) with fcu topology, reveals that the strongest binding site in the MOF causes a high barrier to rotation on the sorbed H2.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
TL;DR:
Simulations of H2 and CO2 sorption in the metal-organic framework (MOF) revealed that sorption directly onto the open-metal sites was not observed in this MOF, ostensibly a consequence of the low partial positive charges of the Cu(2+) ions as determined through electronic structure calculations.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
TL;DR:
A new perspective to functionalizing PAF-1-SO3Ag and other types of advanced porous materials for highly selective adsorption of ethylene over ethane is suggested.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
TL;DR:
The porous MOM with the smallest PLD suitable for physisorption, dia-7i-1-Co, was thereby found to exhibit the highest Qst values for CO2 and CH4, and further validate the critical role that PLD plays in gas adsorption by porous Moms.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
TL;DR:
This study provides theoretical insights into the effects of pore size on CO2 and CH4 sorption in porous MOMs and its effect upon selectivity, including postulating design strategies to distinguish between sorbates of similar size and hydrophobicity.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
2014 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.
MeSH headings : Molecular Dynamics Simulation; Oxygen / chemistry; Silicon Dioxide / chemistry; Spectrum Analysis; Surface Properties; Vibration; Water / chemistry
TL;DR:
A novel molecular dynamics (MD)-based theory is presented that provides a direct means to calculate the third-order contributions to SFVS spectra at charged interfaces, and the results suggest that such spectra have some quite general spectral features.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: October 4, 2020
2014 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.
Sources: Crossref, NC State University Libraries
Added: October 4, 2020
2013 journal article
A Polarizable and Transferable PHAST CO2 Potential for Materials Simulation
Journal of Chemical Theory and Computation, 9(12), 5421–5429.
TL;DR:
The present models appear to offer advantages over high quality fluid/liquid state potentials in describing CO2 interactions in interfacial environments where sorbates adopt orientations not commonly explored in bulk fluids, Thus, the nonpolar CO2-PHAST and polarizable CO2* potentials are recommended for materials/interfacial simulations.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
TL;DR:
A polarizable and transferable intermolecular potential energy function, potentials with high accuracy, speed, and transferability (PHAST), has been developed from first principles for molecular nitrogen to be used in the modeling of heterogeneous processes such as materials sorption and separations.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
TL;DR:
Gas adsorption measurements and ideal adsorbed solution theory selectivity predictions at 298 K revealed enhanced CO2 separation performance relative to a previously known variant as well as the highest CO2 uptake and isosteric heat of adsorptive performance yet reported for an MPM.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
TL;DR:
These methods, denoted Ewald E-Static and Wolf E- Static (WES), respectively, provide an effective means to obtain polarization energies for intermediate and large systems including those with several thousand polarizable sites in a fraction of the CPU time.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
MeSH headings : Adsorption; Carbon Dioxide / chemistry; Copper / chemistry; Methane / chemistry; Models, Molecular; Nitrogen / chemistry; Organometallic Compounds / chemical synthesis; Organometallic Compounds / chemistry; Surface Properties
TL;DR:
Pillar substitution in a long-known metal-organic material with saturated metal centres has afforded the first crystallographically characterized porous materials based upon TiF( 6)(2-) and SnF(6)( 2-) anions as pillars as pillars.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
Added: October 4, 2020
2013 journal article
Pillar substitution modulates CO2 affinity in “mmo” topology networks
Chemical Communications, 49(84), 9809.
TL;DR:
Two isostructural porous nets of formula [M(bpe)2WO4] (M = Co or Ni, bpe = 1,2-(4-pyridyl)ethene), with the Ni variant, WOFOUR-1-Ni, is highly selective towards CO2.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
2013 journal article
Porous materials with optimal adsorption thermodynamics and kinetics for CO2 separation
Nature, 495(7439), 80–84.
MeSH headings : Adsorption; Biofuels; Carbon Dioxide / chemistry; Carbon Dioxide / isolation & purification; Kinetics; Porosity; Substrate Specificity; Thermodynamics
TL;DR:
A crystal engineering or reticular chemistry strategy that controls pore functionality and size in a series of MOMs with coordinately saturated metal centres and periodically arrayed hexafluorosilicate anions enables a ‘sweet spot’ of kinetics and thermodynamics that offers high volumetric uptake at low CO2 partial pressure (less than 0.15 bar).
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
2013 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.
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
TL;DR:
The present streamlined approach to developing such potentials allows for a simple adaptation to other molecules amenable to investigation by high-level electronic structure methods.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
MeSH headings : Carbon Tetrachloride / chemistry; Molecular Conformation; Molecular Dynamics Simulation; Spectrum Analysis; Time Factors; Vibration; Water / chemistry
TL;DR:
Examination of the real and imaginary parts of the theoretical SFVS spectra reveal the spectroscopic species attributed the resonances and possible subspecies in the O-H region; these results are consistent with extant experimental data and associated analysis.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
TL;DR:
Results were validated by molecular simulations which indicate that the electrostatics of these inorganic anions affords attractions toward CO(2) that are comparable to those of unsaturated metal centers.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
MeSH headings : Adsorption; Hydrogen / chemistry; Models, Molecular; Monte Carlo Method; Organometallic Compounds / chemistry; Quantum Theory
TL;DR:
Narrow channels, while providing reasonably promising isosteric heat values, are not the best choice of topology for gas sorption applications from both a molecular and gravimetric perspective.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
2011 journal article
Characterization of Tunable Radical Metal–Carbenes: Key Intermediates in Catalytic Cyclopropanation
Organometallics, 30(10), 2739–2746.
TL;DR:
A new class of radical metal-carbene complex has been characterized as having Fischer-like orbital interactions and adjacent π acceptor stabilization and rational design strategies are proposed which should lead to the enhancement of catalytic activity.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
TL;DR:
The Wolf summation is computationally more efficient than the Ewald summation by about a factor of 5 with comparable accuracy and the choice of grid mesh size influences the fitted atomic charges, especially for systems with buried (highly coordinated) atoms.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
10. Reduced Inequalities
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
2010 journal article
Dielectric analysis of poly(methyl methacrylate) zinc(II) mono-pinacolborane diphenylporphyrin composites
Polymer, 51(21), 4790–4805.
author keywords: Dielectric analysis (DEA); Polymer Composite; Degradation
Sources: Crossref, NC State University Libraries
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.
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
TL;DR:
The authors' data show that all Ν-acylglycines bind sequentially to PHM in an equilibrium-ordered fashion, and the decrease in KIE with hydrophobicity was attributed to a preorganization event which decreased reorganization energy by decreasing the conformational sampling associated with ground state substrate binding.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
TL;DR:
An anisotropic many-body H2 potential energy function has been developed for use in heterogeneous systems and validated on dense supercritical hydrogen and demonstrated to reproduce the experimental data with high accuracy.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
2008 journal article
Making a life in the physical sciences
Journal of Organizational Behavior, 29(6), 755–759.
Sources: Crossref, NC State University Libraries
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.
TL;DR:
Comparison of the experimental results with theoretical studies provide evidence for a mechanism in which the trans to cis isomerization of mepepy results in the loss of a hydrogen bond between a water molecule and the pyridine ring ofmepepy.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
2007 journal article
A Distributed Hyperpolarizability Model for Liquid Water
Computing Letters, 3(2), 431–440.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
TL;DR:
Monte Carlo simulations were performed modeling hydrogen sorption in a recently synthesized metal-organic framework material (MOF) that exhibits large molecular hydrogen uptake capacity and demonstrate polarization interactions are significantly enhanced by the presence of a charged framework with narrow pores, indicating MOFs are excellent hydrogen storage candidates.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
MeSH headings : Computer Simulation; Models, Chemical; Models, Molecular; Optics and Photonics; Static Electricity; Statistics as Topic; Surface Properties; Time Factors
TL;DR:
For the first time, a molecularly detailed time correlation function theory is derived here that allows for the second and third order contributions to sum frequency vibrational spectra to be individually determined.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
TL;DR:
The temperature dependence of the fifth-order Raman response function, R(5)(t1,t2), is calculated for fluid xenon by employing a recently developed time-correlation function (TCF) theory that was shown to be in excellent agreement with existing exact classical MD calculations for liquid xenon as well as reproducing line shape characteristics predicted by earlier theoretical work.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
2005 journal article
A combined photothermal and molecular dynamics method for determining molecular volume changes
Chemical Physics Letters, 418(1-3), 137–141.
Sources: Crossref, NC State University Libraries
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.
TL;DR:
An improved time correlation function (TCF) description of sum frequency generation (SFG) spectroscopy was developed and applied, and several resonances are shown to be due to a single spectroscopic species while the "donor" O-H region is shown to consist of three distinct species-consistent with an earlier experimental analysis.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
TL;DR:
The new TCF theory is employed to calculate the fifth-order Raman response function for liquid xenon and investigate several of the polarization conditions for which experiments can be performed on an isotropic system.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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).
TL;DR:
An improved time correlation function description of sum frequency generation (SFG) spectroscopy was applied to theoretically describe the water/vapor interface and the resulting spectra compare favorably in shape and relative magnitude to extant experimental results in the O-H stretching region of water.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
TL;DR:
Writing the response function as a single TCF yields a form amenable to calculation using classical MD methods along with a suitable spectroscopic model, and can easily be applied to chemically interesting systems currently being explored experimentally by 2DIR and to help understand the information content of the emerging multidimensional spectroscopy.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
2004 journal article
Tractable theory of nonlinear response and multidimensional nonlinear spectroscopy
Physical Review E, 70(5).
TL;DR:
TCF theory results for R5( t1, t2) in liquid xenon are presented, using a first-order dipole-induced dipole polarizability model and an exact numerical calculation showing remarkable agreement.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
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
TL;DR:
A molecular dynamics (MD) method exploiting available simulation methodology is demonstrated here that both mimics experimental measurements and provides microscopic resolution to the thermodynamic measurements, making the experimental and theoretical techniques synergistic.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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).
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
1. No Poverty
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
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.
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.
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.
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.
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.
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.
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.
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
1992 thesis
Energetics and dynamics of excess electrons in simple fluids
(Ph. D. Thesis). Boston University, Boston, MA.
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.
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.
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.
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
1989 journal article
Interchannel interactions following shape resonant excitation of core electrons
Chemical Physics, 129(1), 65–71.
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
1989 journal article
Vibrationally resolved shape resonant photoionization of N2O
The Journal of Chemical Physics, 90(3), 1544–1550.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
1988 journal article
Vibrationally resolved electronic autoionization of core–hole resonances
The Journal of Chemical Physics, 89(7), 4048–4053.
Sources: Crossref, NC State University Libraries
Added: September 19, 2020
Employment
Updated: June 4th, 2021 07:52
2021 - present
North Carolina State University Raleigh, North Carolina, US
Professor
Chemistry
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