view older publications | view newer publications | view published covers

2017 - 2022

[138] Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State Surfaces

J. Ye and D. G. Truhlar

J. Am. Chem. Soc. 144, 12850–12860 (2022)

DOI: 10.1021/jacs.2c04333

[137] Li8MnO6: A Novel Cathode Material with Only Anionic Redox

N. Luo, L. Feng, H. Yin, A. Stein, S. Huang, Z. Hou, and D. G. Truhlar

ACS Appl. Mater. Interfaces 14, 29832–29843 (2022)

DOI: 10.1021/acsami.2c06173

[136] Nonane and Hexanol Adsorption in the Lamellar Phase of a Nonionic Surfactant: Molecular Simulations and Comparison to Ideal Adsorbed Solution Theory

M. S. Minkara, T. R. Josephson, C. L. Venteicher, B. R. Greenvall, R. K. Lindsey, P. H. Koenig, and J. I. Siepmann

J. Phys. Chem. B 126, 3940–3949 (2022)

DOI: 10.1021/acs.jpcb.2c02871

[135] In silico design of microporous polymers for chemical separations and storage

D. M. Anstine, D. S. Sholl, J. I. Siepmann, R. Q. Snurr, A. Aspuru-Guzik, C. M. Colina

Curr. Opin. Chem. Eng. 36, 100795 (2022)

DOI: 10.1016/j.coche.2022.100795

[134] Ethanol and Water Adsorption in Conventional and Hierarchical All-Silica MFI Zeolites

S. Pahari, M. Dorneles de Mello, M. S. Shah, T. R. Josephson, L. Ren, H. G. T. Nguyen, R. D. Van Zee, M. Tsapatsis, and J. I. Siepmann

ACS Phys. Chem. Au 2, 79–88 (2022)

DOI: 10.1021/acsphyschemau.1c00026

[133] Huzinaga projection embedding for efficient and accurate energies of systems with localized spin-densities

D. S. Graham, X. Wen, D. V. Chulhai, and J. D. Goodpaster

J. Chem. Phys. 156, 054112 (2022)

DOI: 10.1063/5.0076493

[132] Superradiance and Directional Exciton Migration in Metal–Organic Frameworks

S. S. Rajasree, J. Yu, S. M. Pratik, X. Li, R. Wang, A. S. Kumbhar, S. Goswami, C. J. Cramer, and P. Deria

J. Am. Chem. Soc. 144, 1396–1406 (2022)

DOI: 10.1021/jacs.1c11979

[131] Incorporating Flexibility Effects into Metal–Organic Framework Adsorption Simulations Using Different Models

Z. Yu, D. M. Anstine, S. E. Boulfelfel, C. Gu, C. M. Colina, and D. S. Sholl

ACS Appl. Mater. Interfaces 13, 61305–61315 (2021)

DOI: 10.1021/acsami.1c20583

[130] Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons

W. S. Jeong, C. A. Gaggioli, and L. Gagliardi

J. Chem. Theory Comput. 17, 7518–7530 (2021)

DOI: 10.1021/acs.jctc.1c00769

[129] Thermochemical Investigation of Oxyanion Coordination in a Zirconium-Based Metal–Organic Framework

R. J. Drout, M. A. Gaidimas, and O. K. Farha

ACS Appl. Mater. Interfaces 13, 51886–51893 (2021)

DOI: 10.1021/acsami.1c05271

[128] Efficient Models for Predicting Temperature-Dependent Henry's Constants and Adsorption Selectivities for Diverse Collections of Molecules in Metal-Organic Frameworks

X. Yu, S. Choi, D. Tang, A. J. Medford, and D. S. Sholl

J. Phys. Chem. C 125, 18046–18057 (2021)

DOI: 10.1021/acs.jpcc.1c05266

[127] Hydrogen Evolving Activity of Dithiolene-Based Metal–Organic Frameworks with Mixed Cobalt and Iron Centers

K. Chen, C. A. Downes, J. D. Goodpaster, and S. C. Marinescu

Inorg. Chem. 60, 11923–11931 (2021)

DOI: 10.1021/acs.inorgchem.1c00900

[126] Examination of How Well Long-Range-Corrected Density Functionals Satisfy the Ionization Energy Theorem

S. Kanchanakungwankul and D. G. Truhlar

J. Chem. Theory Comput. 17, 4823–4830 (2021)

DOI: 10.1021/acs.jctc.1c00440

[125] Cu[Ni(2,3-pyrazinedithiolate)2] Metal-Organic Framework for Electrocatalytic Hydrogen Evolution

K. Chen, D. Ray, M. E. Ziebel, C. A. Gaggioli, L. Gagliardi, and S. C. Marinescu

ACS Appl. Mater. Interfaces 13, 34419–34427 (2021)

DOI: 10.1021/acsami.1c08998

[124] Fingerprinting diverse nanoporous materials for optimal hydrogen storage conditions using meta-learning

Y. Sun, R. F. DeJaco, Z. Li, D. Tang, S. Glante, D. S. Sholl, C. M. Colina, R. Q. Snurr, M. Thommes, M. Hartmann, and J. I. Siepmann

Sci. Adv. 7, eabg3983 (2021)

DOI: 10.1126/sciadv.abg3983

[123] Update 1.1 to "pysimm: A python package for simulation of molecular systems"

A. G. Demidov, B. L. A. Perera, Mi. E. Fortunato, S. Lin, and C. M. Colina

SoftwareX 15, 100749 (2021)

DOI: 10.1016/j.softx.2021.100749

[122] Machine Learning Using Host/Guest Energy Histograms to Predict Adsorption in Metal-Organic Frameworks: Application to Short Alkanes and Xe/Kr Mixtures

Z. Li, B. J. Bucior, H. Chen, M. Haranczyk, J. I. Siepmann, and R. Q. Snurr

J. Chem. Phys. 155, 014701 (2021)

DOI: 10.1063/5.0050823

[121] Self-Optimized MOF Electrocatalysts with Structural Stability and High Current Tolerance for Water Oxidation

C.-P. Wang, Y. Feng, H. Sun, Y. Wang, J. Yin, Z. Yao, X.-H. Bu, and J. Zhu

ACS Catal. 11, 7132–7143 (2021)

DOI: 10.1021/acscatal.1c01447

[120] Sorption‐induced polymer rearrangement: approaches from molecular modeling

D. M. Anstine and C. M. Colina

Polym. Int 70, 984–989 (2021)

DOI: 10.1002/pi.6124

[119] Magnetic ordering through itinerant ferromagnetism in a metal–organic framework

J. G. Park, B. A. Collins, L. E. Darago, T. Runčevski, M. E. Ziebel, M. L. Aubrey, H. Z. H. Jiang, E. Velasquez, M. A. Green, J. D. Goodpaster, and J. R. Long

Nat. Chem. 13, 594–598 (2021)

DOI: 10.1038/s41557-021-00666-6

[118] UiO-66 Metal-Organic Framework as an Anode for a Potassium-Ion Battery: Quantum Mechanical Analysis

A. Tang, X. He, H. Yin, Y. Li, Y. Zhang, S. Huang, and D. G. Truhlar

J. Phys. Chem. C 125, 9679–9687 (2021)

DOI: 10.1021/acs.jpcc.1c01657

[117] Localized Active Space Pair-Density Functional Theory

R. Pandharkar, M. R. Hermes, C. J. Cramer, D. G. Truhlar, and L. Gagliardi

J. Chem. Theory Comput. 17, 2843–2851 (2021)

DOI: 10.1021/acs.jctc.1c00067

[116] Efficient Removal of Per- and Polyfluoroalkyl Substances from Water with Zirconium-based Metal-Organic Frameworks

R. Li, S. Alomari, R. Stanton, M. C. Wasson, T. Islamoglu, O. K. Farha, T. M. Holsen, S. M. Thagard, D. J. Trivedi, and M. Wriedt

Chem. Mater. 33, 3276–3285 (2021)

DOI: 10.1021/acs.chemmater.1c00324

[115] Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks

S. Kancharlapalli, A. Gopalan, M. Haranczyk, and R. Q. Snurr

J. Chem. Theory Comput. 17, 3052–3064 (2021)

DOI: 10.1021/acs.jctc.0c01229

[114] Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery

A. S. Rosen, S. M. Iyer, D. Ray, Z. Yao, A. Aspuru-Guzik, L. Gagliardi, J. M. Notestein, and R. Q. Snurr

Matter 4, 1578–1597 (2021)

DOI: 10.1016/j.matt.2021.02.015

[113] Adsorption Space for Microporous Polymers with Diverse Adsorbate Species

D. M. Anstine, D. Tang, D. S. Sholl, and C. M. Colina

npj Computational Materials 7 (2021)

DOI: 10.1038/s41524-021-00522-8

[112] Improving and Understanding the Hydrogen Evolving Activity of a Cobalt Dithiolene Metal-Organic Framework

K. Chen, C. A. Downes, E. Schneider, J. D. Goodpaster, and S. C. Marinescu

ACS Appl. Mater. Interfaces 13, 16384–16395 (2021)

DOI: 10.1021/acsami.1c01727

[111] First-Principles Grand-Canonical Simulations of Water Adsorption in Proton-Exchanged Zeolites

P. Bai, M. Neurock, and J. I. Siepmann

J. Phys. Chem. 125, 6090–6098 (2021)

DOI: 10.1021/acs.jpcc.0c10104

[110] Construction of an anion-pillared MOF database and the screening of MOFs suitable for Xe/Kr separation

C. Gu, D. Tang, Z. Yu, J. Liu, and D. S. Sholl

ACS Appl. Mater. Interfaces 13, 11039–11049 (2021)

DOI: 10.1021/acsami.1c00152

[109] Sulfonyl PIM‐1: A diverse separation membrane with dilation resistance

D. M. Anstine, N. F. Mendez, and C. M. Colina

AlChE J. 67, e17006 (2021)

DOI: 10.1002/aic.17006

[108] Tuning the Conductivity of Hexa-Zirconium(IV) Metal-Organic Frameworks by Encapsulating Heterofullerenes

D. Ray, S. Goswami, J. Duan, J. Hupp, C. Cramer, and L. Gagliardi

Chem. Mater. 33, 1182–1189 (2021)

DOI: 10.1021/acs.chemmater.0c03855

[107] Data-Driven Strategies for Accelerated Materials Design

R. Pollice, G. dos Passos Gomes, M. Aldeghi, R. Hickman, M. Krenn, C. Lavigne, M. Lindner-D'Addario, K. A. Nigam, C.-T. Ser, Z. Yao, and A. Aspuru-Guzik

Acc. Chem. Res. 54, 849–860 (2021)

DOI: 10.1021/acs.accounts.0c00785

[106] Anionic Oxygen Redox in the High-Lithium Material Li8SnO6

N. Luo, Z. Hou, C. Zheng, Y. Zhang, A. Stein, S. Huang, and D. G. Truhlar

Chem. Mater. 33, 834–844 (2021)

DOI: 10.1021/acs.chemmater.0c03259

[105] Adsorption-Based Separation of Near-Azeotropic Mixtures—A Challenging Example for High-Throughput Development of Adsorbents

D. Tang, F. Gharagheizi, and D. S. Sholl

J. Phys. Chem. B 125, 926–936 (2021)

DOI: 10.1021/acs.jpcb.0c10764

[104] Inverse design of nanoporous crystalline reticular materials with deep generative models

Z. Yao, B. Sánchez-Lengeling, N. S. Bobbitt, B. J. Bucior, S. G. H. Kumar, S. P. Collins, T. Burns, T. K. Woo, O. K. Farha, R. Q. Snurr, and A. Aspuru-Guzik

Nat. Mach. Intell. 3, 76–86 (2021)

DOI: 10.1038/s42256-020-00271-1

[103] Adsorption of furan, hexanoic acid, and alkanes in a hierarchical zeolite at reaction conditions: Insights from molecular simulations

T. R. Josephson, P. J. Dauenhauer, M. Tsapatsis, and J. I. Siepmann

J. Comput. Sci. 48, 101267 (2021)

DOI: 10.1016/j.jocs.2020.101267

[102] Multiple linear regression and thermodynamic fluctuations are equivalent for computing thermodynamic derivatives from molecular simulation

A. Rahbari, T. R. Josephson, Y. Sun, O. A.Moultos, D. Dubbeldam, J. I. Siepmann, and T. J. H. Vlugt

Fluid Phase Equilib. 523, 112785 (2020)

DOI: 10.1016/j.fluid.2020.112785

[101] Calculating and Characterizing the Charge Distributions in Solids

I. Choudhuri and D. G. Truhlar

J. Chem. Theory Comput. 16, 5884–5892 (2020)

DOI: 10.1021/acs.jctc.0c00440

[100] Unmasking Static Correlation Error in Hybrid Kohn–Sham Density Functional Theory

D. Zhang and D. G. Truhlar

J. Chem. Theory Comput. 16, 5432–5440 (2020)

DOI: 10.1021/acs.jctc.0c00585

[99] Exploring the Effects of Node Topology, Connectivity, and Metal Identity on the Binding of Nerve Agents and Their Hydrolysis Products in Metal–Organic Frameworks

M. L. Mendonca, D. Ray, C. J. Cramer, and R. Q. Snurr

ACS Appl. Mater. Interfaces 12, 35657–35675 (2020)

DOI: 10.1021/acsami.0c08417

[98] Modeling and simulation of gas separations with spiral‐wound membranes

R. F. DeJaco, K. Loprete, K. Pennisi, S. Majumdar, J. I. Siepmann, P. Daoutidis, H. Murnen, and M. Tsapatsis

AlChE J. 66, e16274 (2020)

DOI: 10.1002/aic.16274

[97] Engineering Electrical Conductivity in Stable Zirconium-Based PCN-222 MOFs with Permanent Mesoporosity

S. M. Pratik, L. Gagliardi, and C. J. Cramer

Chem. Mater. 32, 6137–6149 (2020)

DOI: 10.1021/acs.chemmater.0c01847

[96] Salt-rich solid electrolyte interphase for safer high-energy-density Li metal batteries with limited Li excess

S. Yuan, J. L. Bao, N. Wang, X. Zhang, Y. Wang, D. G. Truhlar, and Y. Xia

Chem. Commun. 56, 8257–8260 (2020)

DOI: 10.1039/D0CC02481C

[95] Recent Advances in Rechargeable Aluminum-Ion Batteries and Considerations for Their Future Progress

K. Zhang, K. O. Kirlikovali, J. M. Suh, J.-W. Choi, H. W. Jang, R. S. Varma, O. K. Farha, and M. Shokouhimehr

ACS Appl. Energy Mater. 3, 6019–6035 (2020)

DOI: 10.1021/acsaem.0c00957

[94] Recent developments in the PySCF program package

Q. Sun, X. Zhang, S. Banerjee, P. Bao, M. Barbry, N. S. Blunt, N. A. Bogdanov, G. H. Booth, J. Chen, Z.-H. Cui, J. J. Eriksen, Y. Gao, S. Guo, J. Hermann, M. R. Hermes, K. Koh, P. Koval, S. Lehtola, Z. Li, J. Liu, N. Mardirossian, J. D. McClain, M. Motta, B. Mussard, H. Q. Pham, A. Pulkin, W. Purwanto, P. J. Robinson, E. Ronca, E. R. Sayfutyarova, M. Scheurer, H. F. Schurkus, J. E. T. Smith, C. Sun, S.-N. Sun, S. Upadhyay, L. K. Wagner, X. Wang, A. White, J. D. Whitfield, M. J. Williamson, S. Wouters, J. Yang, J. M. Yu, T. Zhu, T. C. Berkelbach, S. Sharma, A. Y. Sokolov, and G. K.-L. Chan

J. Chem. Phys. 153, 024109 (2020)

DOI: 10.1063/5.0006074

[93] Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory

D. Zhang and D. G. Truhlar

J. Chem. Theory Comput. 16, 4416–4428 (2020)

DOI: 10.1021/acs.jctc.0c00518

[92] Negative cooperativity upon hydrogen bond-stabilized O2 adsorption in a redox-active metal–organic framework

J. Oktawiec, H. Z. H. Jiang, J. G. Vitillo, D. A. Reed, L. E. Darago, B. A. Trump, V. Bernales, H. Li, K. A. Colwell, H. Furukawa, C. M. Brown, L. Gagliardi, and J. R. Long

Nat. Commun. 11, 3087 (2020)

DOI: 10.1038/s41467-020-16897-z

[91] Charge Transport in Zirconium-Based Metal–Organic Frameworks

C.-W. Kung, S. Goswami, I. Hod, T. C. Wang, J. Duan, O. K. Farha, and J. T. Hupp

Acc. Chem. Res. 53, 1187–1195 (2020)

DOI: 10.1021/acs.accounts.0c00106

[90] Constructing Na‐Ion Cathodes via Alkali‐Site Substitution

C. Zhao, Z. Yao, D. Zhou, L. Jiang, J. Wang, V. Murzin, Y. Lu, X. Bai, A. Aspuru-Guzik, L. Chen, and Y-S. Hu

Adv. Funct. Mater. 30, 1910840 (2020)

DOI: 10.1002/adfm.201910840

[89] Photogenerated Charge Separation in a CdSe Nanocluster Encapsulated in a Metal–Organic Framework for Improved Photocatalysis

I. Choudhuri and D. G. Truhlar

J. Phys. Chem. C 124, 8504–8513 (2020)

DOI: 10.1021/acs.jpcc.0c00007

[88] Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

W. Jeong, S. J. Stoneburner, D. King, R. Li, A. Walker, R. Lindh, and L. Gagliardi

J. Chem. Theory Comput. 16, 2389–2399 (2020)

DOI: 10.1021/acs.jctc.9b01297

[87] Robust, Accurate, and Efficient: Quantum Embedding Using the Huzinaga Level-Shift Projection Operator for Complex Systems

D. S. Graham, X. Wen, D. V. Chulhai, and J. D. Goodpaster

J. Chem. Theory Comput. 16, 2284–2295 (2020)

DOI: 10.1021/acs.jctc.9b01185

[86] Screening PIM-1 performance as a membrane for binary mixture separation of gaseous organic compounds

D. M. Anstine, A. G. Demidov, N. F. Mendez, W. J. Morgan, and C. M. Colina

J. Membr. Sci. 599, 117798 (2020)

DOI: 10.1016/j.memsci.2019.117798

[85] Status and Challenges of Density Functional Theory

P. Verma and D. G. Truhlar

Trends Chem. 2, 302–318 (2020)

DOI: 10.1016/j.trechm.2020.02.005

[84] Improved Predictive Tools for Structural Properties of Metal–Organic Frameworks

I. Choudhuri and D. G. Truhlar

Molecules 25, 1552 (2020)

DOI: 10.3390/molecules25071552

[83] Vapor‐ and liquid‐phase adsorption of alcohol and water in silicalite‐1 synthesized in fluoride media

R. F. DeJaco, M. D. de Mello, H. G. T. Nguyen, M. Y. Jeon, R. D. van Zee, M. Tsapatsis, and J. I. Siepmann

AlChE J. 66, e16868 (2020)

DOI: 10.1002/aic.16868

[82] Revealing High Na-Content P2-Type Layered Oxides as Advanced Sodium-Ion Cathodes

C. Zhao, Z. Yao, Q. Wang, H. Li, J. Wang, M. Liu, S. Ganapathy, Y. Lu, J. Cabana, B. Li, X. Bai, A. Aspuru-Guzik, M. Wagemaker, L. Chen, and Y-S. Hu

J. Am. Chem. Soc. 142, 5742–5750 (2020)

DOI: 10.1021/jacs.9b13572

[81] Assessing the Quality of Molecular Simulations for Vapor–Liquid Equilibria: An Analysis of the TraPPE Database

B. L. Eggimann, Y.-Z.-S. Sun, R. F. DeJaco, R. Singh, M. Ahsan, T. R. Josephson, and J. I. Siepmann

J. Chem. Eng. Data 65, 1330–1344 (2020)

DOI: 10.1021/acs.jced.9b00756

[80] Selecting Adsorbents to Separate Diverse Near-Azeotropic Chemicals

F. Gharagheizi, D. Tang, and D. S. Sholl

J. Phys. Chem. C 124, 3664–3670 (2020)

DOI: 10.1021/acs.jpcc.9b10955

[79] Effects of Covalency on Anionic Redox Chemistry in Semiquinoid-Based Metal–Organic Frameworks

M. E. Ziebel, C. A. Gaggioli, A. B. Turkiewicz, W. Ryu, L. Gagliardi, and J. R. Long

J. Am. Chem. Soc. 142, 2653–2664 (2020)

DOI: 10.1021/jacs.9b13050

[78] M06-SX screened-exchange density functional for chemistry and solid-state physics

Y. Wang, P. Verma, L. Zhang, Y. Li, Z. Liu, D. G. Truhlar, and X. He

PNAS 117, 2294–2301 (2020)

DOI: 10.1073/pnas.1913699117

[77] Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60

S. M. Pratik, L. Gagliardi, and C. J. Cramer

J. Phys. Chem. C 124, 1878–1887 (2020)

DOI: 10.1021/acs.jpcc.9b10834

[76] Isothermal Titration Calorimetry to Investigate Uremic Toxins Adsorbing onto Metal-Organic Frameworks

S. Kato, R. J. Drout, and O. K. Farha

Cell Reports Physical Science 1, 100006 (2020)

DOI: 10.1016/j.xcrp.2019.100006

[75] Phosphorescent heteroleptic iridium(III) cyclometallates: Improved syntheses of acetylacetonate complexes and quantum chemical studies of their excited state properties

R. D. Sanner, N. J. Cherepy, H. Q. Pham, and V. G. Young, Jr.

Polyhedron 176, 114256 (2020)

DOI: 10.1016/j.poly.2019.114256

[74] Absolutely Localized Projection-Based Embedding for Excited States

X. Wen, D. S. Graham, D. V. Chulhai, and J. D. Goodpaster

J. Chem. Theory Comput. 16, 385–398 (2020)

DOI: 10.1021/acs.jctc.9b00959

[73] Periodic Electronic Structure Calculations with the Density Matrix Embedding Theory

H. Q. Pham, M. R. Hermes, and L. Gagliardi

J. Chem. Theory Comput. 16, 130–140 (2020)

DOI: 10.1021/acs.jctc.9b00939

[72] All roads lead to Rome: Sodiation of different-stacked SnS2

Z. Ma, Z. Yao, Y. Cheng, X. Zhang, B. Guo, Y. Lyu, P. Wang, Q. Li, H. Wang, A. Nie, and A. Aspuru-Guzik

Nano Energy 67, 104276 (2020)

DOI: 10.1016/j.nanoen.2019.104276

[71] Photo-Induced Charge Separation and Photoredox Catalysis in Cerium-Based Metal-Organic Frameworks

X.-P. Wu and D. G. Truhlar

in Computational Photocatalysis: Modeling of Photophysics and Photochemistry at Interfaces, edited by D. Kilin, S. Kilina, and Y. Han (American Chemical Society Symposium Series, Washington, DC, 2019, Chapter 14, 309-326) , ()

DOI: 10.1021/bk-2019-1331

[70] Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019

Y. Chung, E. Haldoupis, B. Bucior, M. Haranczyk, S. Lee, H. Zhang, K. Vogiatzis, M. Milisavljevic, S. Ling, J. Camp, B. Slater, J. I. Siepmann, D. S. Sholl, and R. Q. Snurr

J. Chem. Eng. Data 64, 5985–5998 (2019)

DOI: 10.1021/acs.jced.9b00835

[69] Prediction of hydrogen adsorption in nanoporous materials from the energy distribution of adsorption sites

A. Gopalan, B. J. Bucior, N. S. Bobbitt, and R. Q. Snurr

Mol. Phys. 117, 3683–3694 (2019)

DOI: 10.1080/00268976.2019.1658910

[68] Partial Molar Properties from Molecular Simulation using Multiple Linear Regression

T. R. Josephson, R. Singh, M. S. Minkara, E. O. Fetisov, and J. I. Siepmann

Mol. Phys. 117, 3589–3602 (2019)

DOI: 10.1080/00268976.2019.1648898

[67] Computational Screening of Metal-Organic Frameworks for Biogas Purification

H. Demir, C. J. Cramer, and J. I. Siepmann

Mol. Syst. Des. Eng. 4, 1125–1135 (2019)

DOI: 10.1039/C9ME00095J

[66] Computational Studies of Photocatalysis with Metal–Organic Frameworks

X.-P. Wu, I. Choudhuri, and D. G. Truhlar

Energy Environ. Mater. 2, 251–263 (2019)

DOI: 10.1002/eem2.12051

[65] High Propane and Isobutane Adsorption Cooling Capacities in Zirconium-Based Metal–Organic Frameworks Predicted by Molecular Simulations

H. Chen, Z. Chen, O. K. Farha, and R. Q. Snurr

ACS Sustainable Chem. Eng. 7, 18242–18246 (2019)

DOI: 10.1021/acssuschemeng.9b05368

[64] Ti-substitution stabilizing high-voltage plateau in Na2/3Mg1/3Ti1/6Mn1/2O2 cathode

C. Zhao, Z. Yao, J. Wang, Y. Lu, X. Bai, A. Aspuru-Guzik, L. Chen, and Y. Hu

Chem 5, 2913–2925 (2019)

DOI: 10.1016/j.chempr.2019.08.003

[63] Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

B. J. Bucior, A. S. Rosen, M. Haranczyk, Z. Yao, M. E. Ziebel, O. K. Farha, J. T. Hupp, and J. I. Siepmann, A. Aspuru-Guzik, and R. Q. Snurr

Cryst. Growth Des. 19, 6682–6697 (2019)

DOI: 10.1021/acs.cgd.9b01050

[62] Fully Quantum Embedding with Density Functional Theory for Full Configuration Interaction Quantum Monte Carlo

H. R. Petras, D. S. Graham, S. K. Ramadugu, J. D. Goodpaster, and J. J. Shepherd

J. Chem. Theory Comput. 15, 5332–5342 (2019)

DOI: 10.1021/acs.jctc.9b00571

[61] Highly efficient phosphorescence from cyclometallated iridium(III) compounds: Improved syntheses of picolinate complexes and quantum chemical studies of their electronic structures

R. D. Sanner, N. J. Cherepy, H. P. Martinez, H. Q. Pham, and V. G. Young Jr.

Inorg. Chim. Acta 496, 119040 (2019)

DOI: 10.1016/j.ica.2019.119040

[60] Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

R. Pandharkar, M. R. Hermes, C. J. Cramer, and L. Gagliardi

J. Phys. Chem. Lett. 10, 5507–5513 (2019)

DOI: 10.1021/acs.jpclett.9b02077

[59] M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications

P. Verma, B. G. Janesko, Y. Wang, X. He, G. Scalmani, M. J. Frisch, and D. G. Truhlar

J. Chem. Theory Comput. 15, 4804–4815 (2019)

DOI: 10.1021/acs.jctc.9b00411

[58] A versatile single-ion electrolyte with a Grotthuss-like Li conduction mechanism for dendrite-free Li metal batteries

S. Yuan, J. L. Bao, J. Wei, Y. Xia, D. G. Truhlar, and Y. Wang

Energy Environ. Sci. 12, 2741–2750 (2019)

DOI: 10.1039/C9EE01473J

[57] Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium-Sulfur Battery Research

Q. He, X. Liao, L. Xia, Z. Li, H. Wang, Y. Zhao, and D. G. Truhlar

J. Phys. Chem. C 123, 20737–20747 (2019)

DOI: 10.1021/acs.jpcc.9b05235

[56] Quantum Effects on H2 Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving

L. G. Gao, R. M. Zhang, X. Xu, and D. G. Truhlar

J. Am. Chem. Soc. 141, 13635–13642 (2019)

DOI: 10.1021/jacs.9b06506

[55] Predicted Efficient Visible-Light Driven Water Splitting and Carbon Dioxide Reduction Using Photoredox Active UiO-NDI Metal Organic Framework

S. M. Pratik and C. J. Cramer

J. Phys. Chem. 123, 19778–19785 (2019)

DOI: 10.1021/acs.jpcc.9b05693

[54] Dispersion Forces: Neither Fluctuating Nor Dispersing

D. G. Truhlar

J. Chem. Educ. 96, 1671–1675 (2019)

DOI: 10.1021/acs.jchemed.8b01044

[53] In Situ Electron Microscopy Investigation of Sodiation of Titanium Disulfide Nanoflakes

X. Wang, Z. Yao, S. Hwang, Y. Pan, H. Dong, M. Fu, N. Li, K. Sun, H. Gan, Y. Yao, A. Aspuru-Guzik, Q. Xu, and D. Su

ACS Nano 13, 9421–9430 (2019)

DOI: 10.1021/acsnano.9b04222

[52] Rapid Prediction of Adsorption Isotherms of a Diverse Range of Molecules in Hyper-Cross-Linked Polymers

D. Tang, G. Kupgan, C. M. Colina, and D. S. Sholl

J. Phys. Chem. C 123, 17884–17893 (2019)

DOI: 10.1021/acs.jpcc.9b04413

[51] HLE17: An Efficient Way To Predict Band Gaps of Complex Materials

I. Choudhuri and D. G. Truhlar

J. Phys. Chem. C 123, 17416–17424 (2019)

DOI: 10.1021/acs.jpcc.9b04683

[50] High-throughput assessment of hypothetical zeolite materials for their synthesizeability and industrial deployability

J. L. Salcedo Perez, M. Haranczyk, and N. E. R. Zimmermann

Z. Kristallogr. Cryst. Mater. 234, 437–450 (2019)

DOI: 10.1515/zkri-2018-2155

[49] Zirconium Metal–Organic Frameworks for Organic Pollutant Adsorption

R. J. Drout, L. Robison, Z. Chen, T. Islamoglu, and O. K. Farha

Trends in Chemistry 1, 304–317 (2019)

DOI: 10.1016/j.trechm.2019.03.010

[48] Metal-Organic Frameworks with Metal Catecholates for O2/N2 Separation

H. Demir, S. Stoneburner, W. Jeong, D. Ray, X. Zhang, O. K. Farha, C. J. Cramer, J. I. Siepmann, and L. Gagliardi

J. Phys. Chem. C 123, 12935–12946 (2019)

DOI: 10.1021/acs.jpcc.9b02848

[47] Deep neural network learning of complex binary sorption equilibria from molecular simulation data

Y. Sun, R. F. DeJaco, and J. I. Siepmann

Chem. Sci. 10, 4377–4388 (2019)

DOI: 10.1039/C8SC05340E

[46] Toward Design Rules of Metal–Organic Frameworks for Adsorption Cooling: Effect of Topology on the Ethanol Working Capacity

H. Chen, Z. Chen, L. Zhang, P. Li, J. Liu, L. R. Redfern, S. Moribe, Q. Cui, R. Q. Snurr, and O. K. Farha

Chem. Mater. 31, 2702–2706 (2019)

DOI: 10.1021/acs.chemmater.9b00062

[45] Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field

R. J. Verploegh, A. Kulkarni, S. E. Boulfelfel, J. C. Haydak, D. Tang, and D. S. Sholl

J. Phys. Chem. C 123, 9153–9167 (2019)

DOI: 10.1021/acs.jpcc.9b00733

[44] Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties

P. Verma, Y. Wang, S. Ghosh, X. He, and D. G. Truhlar

J. Phys. Chem. A 123, 2966–2990 (2019)

DOI: 10.1021/acs.jpca.8b11499

[43] Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate)2] by Gas Adsorption

M. L. Aubrey, M. T. Kapelewski, J. F. Melville, J. Oktawiec, D. Presti, L. Gagliardi, and J. R. Long

J. Am. Chem. Soc. 141, 5005–5013 (2019)

DOI: 10.1021/jacs.9b00654

[42] Dual Lithiophilic Structure for Uniform Li Deposition

S. Yuan, J. L. Bao, C. Li, Y. Xia, D. G. Truhlar, and Y. Wang

ACS Appl. Mater. Interfaces 11, 10616–10623 (2019)

DOI: 10.1021/acsami.8b19654

[41] A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics

S. Ghosh, J. C. Asher, L. Gagliardi, C. J. Cramer, and N. Govind

J. Chem. Phys. 150, 104103 (2019)

DOI: 10.1063/1.5061746

[40] Discovery of Calcium‐Metal Alloy Anodes for Reversible Ca‐Ion Batteries

Z. Yao, V. I. Hegde, and A. Aspuru-Guzik

Adv. Energy Mater. 9, 1802994 (2019)

DOI: 10.1002/aenm.201802994

[39] A molecular dynamics study of water-soluble polymers: analysis of force fields from atomistic simulations

S. J. Rukmani, G. Kupgan, D. M. Anstine, and C. M. Colina

Molecular Simulation 45, 310–321 (2019)

DOI: 10.1080/08927022.2018.1531401

[38] Quantum Chemical Characterization of Factors Affecting the Neutral and Radical-Cation Newman–Kwart Reactions

S. Chiniforoush and C. J. Cramer

J. Org. Chem. 84, 2148–2157 (2019)

DOI: 10.1021/acs.joc.8b03132

[37] Exploiting π–π Interactions to Design an Efficient Sorbent for Atrazine Removal from Water

I. Akpinar, R. J. Drout, T. Islamoglu, S. Kato, J. Lyu, and O. K. Farha

ACS Appl. Mater. Interfaces 11, 6097–6103 (2019)

DOI: 10.1021/acsami.8b20355

[36] Zirconium-Based Metal–Organic Frameworks for the Removal of Protein-Bound Uremic Toxin from Human Serum Albumin

S. Kato, K.-i. Otake, H. Chen, I. Akpinar, C. T. Buru, T. Islamoglu, R. Q. Snurr, and O. K. Farha

J. Am. Chem. Soc. 141, 2568–2576 (2019)

DOI: 10.1021/jacs.8b12525

[35] Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method

M. R. Hermes and L. Gagliardi

J. Chem. Theory Comput. 15, 972–986 (2019)

DOI: 10.1021/acs.jctc.8b01009

[34] Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks

B. J. Bucior, N. S. Bobbitt, T. Islamoglu, S. Goswami, A. Gopalan, T. Yildirim, O. K. Farha, N. Bagheri, and R. Q. Snurr

Mol. Syst. Des. Eng. 4, 162–174 (2019)

DOI: 10.1039/C8ME00050F

[33] Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts

X.-P. Wu, L. Gagliardi, and D. G. Truhlar

J. Chem. Phys. 150, 041701 (2019)

DOI: 10.1063/1.5043538

[32] Is the Inversion of Phosphorus Trihalides (PF3, PCl3, PBr3, and PI3) a Diradical Process?

Z. Varga, P. Verma, and D. G. Truhlar

J. Phys. Chem. A 123, 301–312 (2019)

DOI: 10.1021/acs.jpca.8b11103

[31] A 2,2′-bipyridine-containing covalent organic framework bearing rhenium(I) tricarbonyl moieties for CO2 reduction

D. A. Popov, J. M. Luna, N. M. Orchanian, R. Haiges, C. A. Downes, and S. C. Marinescu

Dalton Trans. 47, 17450–17460 (2018)

DOI: 10.1039/C8DT00125A

[30] Tuning Binding Tendencies of Small Molecules in Metal–Organic Frameworks with Open Metal Sites by Metal Substitution and Linker Functionalization

W. You, Y. Liu, J. D. Howe, D. Tang, and D. S. Sholl

J. Phys. Chem. C 122, 27486–27494 (2018)

DOI: 10.1021/acs.jpcc.8b08855

[29] Covalent-Organic Frameworks Composed of Rhenium Bipyridine and Metal Porphyrins: Designing Heterobimetallic Frameworks with Two Distinct Metal Sites

E. M. Johnson, R. Haiges, and S. C. Marinescu

ACS Appl. Mater. Interfaces 10, 37919–37927 (2018)

DOI: 10.1021/acsami.8b07795

[28] Plasticization behavior in polymers of intrinsic microporosity (PIM-1): A simulation study from combined Monte Carlo and molecular dynamics

G. Kupgan, A. G. Demidov, and C. M. Colina

J. Membr. Sci. 565, 95–103 (2018)

DOI: 10.1016/j.memsci.2018.08.004

[27] Probing charge transfer characteristics in a donor–acceptor metal–organic framework by Raman spectroelectrochemistry and pressure-dependence studies

P. M. Usov, C. F. Leong, B. Chan, M. Hayashi, H. Kitagawa, J. J. Sutton, K. C. Gordon, I. Hod, O. K. Farha, J. T. Hupp, M. Addicoat, A. B. Kuc, T. Heine, and D. M. D’Alessandro

Phys. Chem. Chem. Phys. 20, 25772–25779 (2018)

DOI: 10.1039/C8CP04157A

[26] Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen‐Bonding Interactions in Solution

E. Engelage, N. Schulz, F. Heinen, S. M. Huber, D. G. Truhlar, and C. J. Cramer

Chem. Eur. J. 24, 15983–15987 (2018)

DOI: 10.1002/chem.201803652

[25] Revised M06 density functional for main-group and transition-metal chemistry

Y. Wang, P. Verma, X. Jin, D. G. Truhlar, and X. He

Proc. Natl. Acad. Sci. U. S. A. 115, 10257–10262 (2018)

DOI: 10.1073/pnas.pnas.1810421115

[24] First principles Monte Carlo simulations of unary and binary adsorption: CO2, N2, and H2O in Mg-MOF-74

E. O. Fetisov, M. Shah, J. R. Long, M. Tsapatsis, and J. I. Siepmann

Chem. Commun. 54, 10816–108192 (2018)

DOI: 10.1039/C8CC06178E

[23] Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening

S. J. Stoneburner and L. Gagliardi

J. Phys. Chem. C 122, 22345–22351 (2018)

DOI: 10.1021/acs.jpcc.8b03599

[22] Combining Wave Function Methods with Density Functional Theory for Excited States

S. Ghosh, P. Verma, C. J. Cramer, L. Gagliardi, and D. G. Truhlar

Chem. Rev. 118, 7249–7292 (2018)

DOI: 10.1021/acs.chemrev.8b00193

[21] C2 adsorption in zeolites: in silico screening and sensitivity to molecular models

M. S. Shah, E. O. Fetisov, M. Tsapatsis, and J. I. Siepmann

Mol. Syst. Des. Eng. 3, 619–626 (2018)

DOI: 10.1039/C8ME00004B

[20] Charge Delocalization and Bulk Electronic Conductivity in the Mixed-Valence Metal–Organic Framework Fe(1,2,3-triazolate)2(BF4)x

J. G. Park, M. L. Aubrey, J. Oktawiec, K. Chakarawet, L. E. Darago, F. Grandjean, G. J. Long, and J. R. Long

J. Am. Chem. Soc. 140, 8526–8534 (2018)

DOI: 10.1021/jacs.8b03696

[19] Structural Characterization of Pristine and Defective [Zr123-O)83-OH)82-OH)6]18+ Double-Node Metal-Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin

M. R. Momeni and C. J. Cramer

Chem. Mater. 30, 4432–4439 (2018)

DOI: 10.1021/acs.chemmater.8b01913

[18] Cerium Metal-Organic Framework for Photocatalysis

X.-P. Wu, L. Gagliardi, and D. G. Truhlar

J. Am. Chem. Soc. 140, 7904–7912 (2018)

DOI: 10.1021/jacs.8b03613

[17] Modeling Amorphous Microporous Polymers for CO2 Capture and Separations

G. Kupgan, L. J. Abbott, K. E. Hart, and C. M. Colina

Chem. Rev. 118, 5488–5538 (2018)

DOI: 10.1021/acs.chemrev.7b00691

[16] Toward a Charged Homo[2]catenane Employing Diazaperopyrenium Homophilic Recognition

X. Gong, J. Zhou, K. J. Hartlieb, C. Miller, P. Li, O. K. Farha, J. T. Hupp, R. M. Young, M. R. Wasielewski, and J. F. Stoddart

J. Am. Chem. Soc. 140, 6540–6544 (2018)

DOI: 10.1021/jacs.8b03407

[15] A porous, electrically conductive hexa-zirconium(IV) metal-organic framework

S. Goswami, D. Ray, K.-I. Kung, S. Garibay, T. Islamoglu, A. Atilgan, Y. Cui, C. J. Cramer, O. K. Farha, and J. T. Hupp

Chem. Sci. 9, 4477–4482 (2018)

DOI: 10.1039/C8SC00961A

[14] Efficiently Exploring Adsorption Space to Identify Privileged Adsorbents for Chemical Separations of a Diverse Set of Molecules

D. Tang, Y. Wu, R. J. Verploegh, and D. S. Sholl

ChemSusChem 11, 1567–1575 (2018)

DOI: 10.1002/cssc.201702289

[13] Photoexcited Naphthalene Diimide Radical Anion Linking the Nodes of a Metal–Organic Framework: A Heterogeneous Super-reductant

S. Goswami, J. N. Nelson, T. Islamoglu, Y.-L. Wu, O. K. Farha, and M. R. Wasielewski

Chem. Mater. 30, 2488–2492 (2018)

DOI: 10.1021/acs.chemmater.8b00720

[12] Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems

D. V. Chulhai and J. D. Goodpaster

J. Chem. Theory Comput. 14, 1928–1942 (2018)

DOI: 10.1021/acs.jctc.7b01154

[11] Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?

H. Q. Pham, V. Bernales, and L. Gagliardi

J. Chem. Theory Comput. 14, 1960–1968 (2018)

DOI: 10.1021/acs.jctc.7b01248

[10] Tunable Crystallinity and Charge Transfer in Two-Dimensional G-Quadruplex Organic Frameworks

Y.-L. Wu, N. S. Bobbitt, J. L. Logsdon, N. Powers-Riggs, J. N. Nelson, X. Liu, T. C. Wang, R. Q. Snurr, J. T. Hupp, O. K. Farha, M. C. Hersam, and M. R. Wasielewski

Angew. Chem. Int. Ed. 57, 3985–3989 (2018)

DOI: 10.1002/anie.201800230

[9] Anomaly in the Chain Length Dependence of n-Alkane Diffusion in ZIF-4 Metal-Organic Frameworks

S. Hwang, A. Gopalan, M. Hovestadt, F. Piepenbreier, C. Chmelik, M. Hartmann, R. Q. Snurr, and J. Kärger

Molecules 23 (2018)

DOI: 10.3390/molecules23030668

[8] Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF2 , FeF2···ethane, and FeF2···ethylene

P. Verma, Z. Varga, and D. G. Truhlar

J. Phys. Chem. A 122, 2563–2579 (2018)

DOI: 10.1021/acs.jpca.7b12652

[7] Control of Electronic Structure and Conductivity in Two-Dimensional Metal–Semiquinoid Frameworks of Titanium, Vanadium, and Chromium

M. E. Ziebel, L. E. Darago, and J. R. Long

J. Am. Chem. Soc. 140, 3040–3051 (2018)

DOI: 10.1021/jacs.7b13510

[6] Understanding the Reactive Adsorption of H2S and CO2 in Sodium-Exchanged Zeolites

E. O. Fetisov, M. S. Shah, C. Knight, M. Tsapatsis, and J. I. Siepmann

ChemPhysChem 19, 512–518 (2018)

DOI: 10.1002/cphc.201700993

[5] Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant

T. Islamoglu, M. A. Ortuño, E. Proussaloglou, A. J. Howarth, N. A. Vermeulen, A. Atilgan, C. J. Cramer, and O. K. Farha

Angew. Chem. Int. Ed. 57, 1949–1953 (2018)

DOI: 10.1002/anie.201712645

[4] Electrocatalytic Metal-Organic Frameworks for Energy Applications

C. A. Downes and S. C. Marinescu

ChemSusChem 10, 4374–4392 (2017)

DOI: 10.1002/cssc.201701420

[3] Localizing Holes as Polarons and Predicting Band Gaps, Defect Levels, and Delithiation Energies of Solid-State Materials with a Local Exchange-Correlation Functional

S. Huang, P. Verma, and D. G. Truhlar

Journal of Physical Chemistry C 121, 23955–23963 (2017)

DOI: 10.1021/acs.jpcc.7b09000

[2] Bioethanol enrichment using zeolite membranes: Molecular modeling, conceptual process design and techno-economic analysis

N. Mittal, P. Bai, J. I. Siepmann, P. Daoutidis, and M. Tsapatsis

J. Membr. Sci. 540, 1873–3123 (2017)

DOI: 10.1016/j.memsci.2017.06.075

[1] Deconstructing the Confinement Effect Upon the Organization and Dynamics of Water in Hydrophobic Nanoporous Materials: Lessons Learned from Zeolites

T. Zhou, P. Bai, J. I. Siepmann, and A. E. Clark

J. Phys. Chem. C 121, 22015–22024 (2017)

DOI: 10.1021/acs.jpcc.7b04991