Research output per year
Research output per year
- 18 results
Search results
-
2019
Is the Inversion of Phosphorus Trihalides (PF 3 , PCl 3 , PBr 3 , and PI 3 ) a Diradical Process?
Varga, Z., Verma, P. & Truhlar, D. G., Oct 1 2019, In: Journal of Physical Chemistry A. 123, 1, p. 301-312 12 p.Research output: Contribution to journal › Article › peer-review
8 Scopus citations -
2018
Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening
Stoneburner, S. J. & Gagliardi, L., Oct 4 2018, In: Journal of Physical Chemistry C. 122, 39, p. 22345-22351 7 p.Research output: Contribution to journal › Article › peer-review
14 Scopus citations -
A porous, electrically conductive hexa-zirconium(iv) metal-organic framework
Goswami, S., Ray, D., Otake, K. I., Kung, C. W., Garibay, S. J., Islamoglu, T., Atilgan, A., Cui, Y., Cramer, C., Farha, O. K. & Hupp, J. T., 2018, In: Chemical Science. 9, 19, p. 4477-4482 6 p.Research output: Contribution to journal › Article › peer-review
Open Access143 Scopus citations -
C2 adsorption in zeolites:: In silico screening and sensitivity to molecular models
Shah, M. S., Fetisov, E. O., Tsapatsis, M. & Siepmann, I., Aug 2018, In: Molecular Systems Design and Engineering. 3, 4, p. 619-626 8 p.Research output: Contribution to journal › Article › peer-review
12 Scopus citations -
Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?
Pham, H. Q., Bernales, V. & Gagliardi, L., Apr 10 2018, In: Journal of Chemical Theory and Computation. 14, 4, p. 1960-1968 9 p.Research output: Contribution to journal › Article › peer-review
39 Scopus citations -
Cerium Metal-Organic Framework for Photocatalysis
Wu, X., Gagliardi, L. & Truhlar, D. G., Jun 27 2018, In: Journal of the American Chemical Society. 140, 25, p. 7904-7912 9 p.Research output: Contribution to journal › Article › peer-review
296 Scopus citations -
Combining Wave Function Methods with Density Functional Theory for Excited States
Ghosh, S., Verma, P., Cramer, C., Gagliardi, L. & Truhlar, D. G., Aug 8 2018, In: Chemical Reviews. 118, 15, p. 7249-7292 44 p.Research output: Contribution to journal › Review article › peer-review
160 Scopus citations -
Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF2, FeF2⋯Ethane, and FeF2⋯Ethylene
Verma, P., Varga, Z. & Truhlar, D. G., Mar 8 2018, In: Journal of Physical Chemistry A. 122, 9, p. 2563-2579 17 p.Research output: Contribution to journal › Article › peer-review
12 Scopus citations -
Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant
Islamoglu, T., Ortuño, M. A., Proussaloglou, E., Howarth, A. J., Vermeulen, N. A., Atilgan, A., Asiri, A. M., Cramer, C. J. & Farha, O. K., Feb 12 2018, In: Angewandte Chemie - International Edition. 57, 7, p. 1949-1953 5 p.Research output: Contribution to journal › Article › peer-review
128 Scopus citations -
Probing charge transfer characteristics in a donor–acceptor metal–organic framework by Raman spectroelectrochemistry and pressure-dependence studies
Usov, P. M., Leong, C. F., Chan, B., Hayashi, M., Kitagawa, H., Sutton, J. J., Gordon, K. C., Hod, I., Farha, O. K., Hupp, J. T., Addicoat, M., Kuc, A. B., Heine, T. & D’Alessandro, D. M., 2018, In: Physical Chemistry Chemical Physics. 20, 40, p. 25772-25779 8 p.Research output: Contribution to journal › Article › peer-review
Open Access27 Scopus citations -
Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems
Chulhai, D. V. & Goodpaster, J. D., Apr 10 2018, In: Journal of Chemical Theory and Computation. 14, 4, p. 1928-1942 15 p.Research output: Contribution to journal › Article › peer-review
69 Scopus citations -
Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution
Engelage, E., Schulz, N., Heinen, F., Huber, S. M., Truhlar, D. G. & Cramer, C., Oct 26 2018, In: Chemistry - A European Journal. 24, 60, p. 15983-15987 5 p.Research output: Contribution to journal › Article › peer-review
Open Access49 Scopus citations -
Revised M06 density functional for main-group and transition-metal chemistry
Wang, Y., Verma, P., Jin, X., Truhlar, D. G. & He, X., Oct 9 2018, In: Proceedings of the National Academy of Sciences of the United States of America. 115, 41, p. 10257-10262 6 p.Research output: Contribution to journal › Article › peer-review
Open Access139 Scopus citations -
Structural Characterization of Pristine and Defective [Zr12(μ3-O)8(μ3-OH)8(μ2-OH)6]18+ Double-Node Metal-Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin
Momeni, M. R. & Cramer, C., Jul 10 2018, In: Chemistry of Materials. 30, 13, p. 4432-4439 8 p.Research output: Contribution to journal › Article › peer-review
38 Scopus citations -
Understanding the Reactive Adsorption of H2S and CO2 in Sodium-Exchanged Zeolites
Fetisov, E. O., Shah, M. S., Knight, C., Tsapatsis, M. & Siepmann, J. I., Feb 19 2018, In: ChemPhysChem. 19, 4, p. 512-518 7 p.Research output: Contribution to journal › Article › peer-review
Open Access12 Scopus citations -
2017
Bioethanol enrichment using zeolite membranes: Molecular modeling, conceptual process design and techno-economic analysis
Mittal, N., Bai, P., Siepmann, J. I., Daoutidis, P. & Tsapatsis, M., 2017, In: Journal of Membrane Science. 540, p. 464-476 13 p.Research output: Contribution to journal › Article › peer-review
Open Access18 Scopus citations -
Deconstructing the Confinement Effect upon the Organization and Dynamics of Water in Hydrophobic Nanoporous Materials: Lessons Learned from Zeolites
Zhou, T., Bai, P., Siepmann, J. I. & Clark, A. E., Oct 12 2017, In: Journal of Physical Chemistry C. 121, 40, p. 22015-22024 10 p.Research output: Contribution to journal › Article › peer-review
25 Scopus citations -
Localizing holes as polarons and predicting band gaps, defect levels, and delithiation energies of solid-state materials with a local exchange-correlation functional
Huang, S., Verma, P. & Truhlar, D. G., 2017, In: Journal of Physical Chemistry C. 121, 39Research output: Contribution to journal › Article › peer-review
Open Access16 Scopus citations