| Year |
Citation |
Score |
| 2022 |
Stoppelman JP, McDaniel JG. Erratum: "Physics-based, neural network force fields for reactive molecular dynamics: Investigation of carbene formation from [EMIM][OAc]" [J. Chem. Phys. 155, 104112 (2021)]. The Journal of Chemical Physics. 156: 029901. PMID 35032983 DOI: 10.1063/5.0082195 |
0.324 |
|
| 2021 |
Stoppelman JP, McDaniel JG. Physics-based, neural network force fields for reactive molecular dynamics: Investigation of carbene formation from [EMIM][OAc]. The Journal of Chemical Physics. 155: 104112. PMID 34525833 DOI: 10.1063/5.0063187 |
0.417 |
|
| 2021 |
Jeong KJ, McDaniel JG, Yethiraj A. Deep Eutectic Solvents: Molecular Simulations with a First-Principles Polarizable Force Field. The Journal of Physical Chemistry. B. PMID 34181852 DOI: 10.1021/acs.jpcb.1c01692 |
0.378 |
|
| 2020 |
Jeong KJ, McDaniel JG, Yethiraj A. A Transferable Polarizable Force Field for Urea Crystals and Aqueous Solutions. The Journal of Physical Chemistry. B. PMID 32786712 DOI: 10.1021/Acs.Jpcb.0C05814 |
0.398 |
|
| 2020 |
Tu Y, Delmerico S, McDaniel JG. Inner Layer Capacitance of Organic Electrolytes from Constant Voltage Molecular Dynamics The Journal of Physical Chemistry C. 124: 2907-2922. DOI: 10.1021/acs.jpcc.0c00299 |
0.641 |
|
| 2018 |
McDaniel JG, Yethiraj A. Influence of Electronic Polarization on the Structure of Ionic Liquids. The Journal of Physical Chemistry Letters. 4765-4770. PMID 30078326 DOI: 10.1021/Acs.Jpclett.8B02120 |
0.308 |
|
| 2018 |
McDaniel JG, Son CY, Yethiraj A. Ab Initio Force Fields for Organic Anions: Properties of [BMIM][TFSI], [BMIM][FSI], and [BMIM][OTf] Ionic Liquids. The Journal of Physical Chemistry. B. PMID 29536738 DOI: 10.1021/Acs.Jpcb.8B01221 |
0.432 |
|
| 2018 |
Son CY, McDaniel JG, Cui Q, Yethiraj A. Conformational and Dynamic Properties of Poly(ethylene oxide) in BMIM+BF4–: A Microsecond Computer Simulation Study Using ab Initio Force Fields Macromolecules. 51: 5336-5345. DOI: 10.1021/Acs.Macromol.8B01002 |
0.375 |
|
| 2016 |
McDaniel JG, Choi E, Son CY, Schmidt JR, Yethiraj A. Ab Initio Force Fields for Imidazolium-Based Ionic Liquids. The Journal of Physical Chemistry. B. PMID 27352240 DOI: 10.1021/Acs.Jpcb.6B05328 |
0.616 |
|
| 2016 |
McDaniel JG, Schmidt JR. Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory. Annual Review of Physical Chemistry. PMID 27070322 DOI: 10.1146/Annurev-Physchem-040215-112047 |
0.641 |
|
| 2016 |
Son CY, McDaniel JG, Schmidt JR, Cui Q, Yethiraj A. First Principles United Atom Force Field for the Ionic Liquid [BMIM][BF4] : An Alternative to Charge Scaling. The Journal of Physical Chemistry. B. PMID 26900644 DOI: 10.1021/Acs.Jpcb.5B12371 |
0.563 |
|
| 2015 |
McDaniel JG, Choi E, Son CY, Schmidt JR, Yethiraj A. Conformational and Dynamic Properties of Polyethylene Oxide in an Ionic Liquid: Development and Implementation of a First Principles Force Field. The Journal of Physical Chemistry. B. PMID 26690901 DOI: 10.1021/Acs.Jpcb.5B10065 |
0.6 |
|
| 2015 |
Schmidt JR, Yu K, McDaniel JG. Transferable next-generation force fields from simple liquids to complex materials. Accounts of Chemical Research. 48: 548-56. PMID 25688596 DOI: 10.1021/Ar500272N |
0.732 |
|
| 2015 |
McDaniel JG, Li S, Tylianakis E, Snurr RQ, Schmidt JR. Evaluation of force field performance for high-throughput screening of gas uptake in metal-organic frameworks Journal of Physical Chemistry C. 119: 3143-3152. DOI: 10.1021/Jp511674W |
0.65 |
|
| 2014 |
Choi E, McDaniel JG, Schmidt JR, Yethiraj A. First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF4]. The Journal of Physical Chemistry Letters. 5: 2670-4. PMID 26277961 DOI: 10.1021/Jz5010945 |
0.657 |
|
| 2014 |
McDaniel JG, Schmidt JR. First-principles many-body force fields from the gas phase to liquid: a "universal" approach. The Journal of Physical Chemistry. B. 118: 8042-53. PMID 24655231 DOI: 10.1021/Jp501128W |
0.653 |
|
| 2014 |
Choi E, McDaniel JG, Schmidt JR, Yethiraj A. First-principles, physically motivated force field for the ionic liquid [BMIM][BF4] Journal of Physical Chemistry Letters. 5: 2670-2674. DOI: 10.1021/jz5010945 |
0.626 |
|
| 2013 |
McDaniel JG, Schmidt JR. Physically-motivated force fields from symmetry-adapted perturbation theory. The Journal of Physical Chemistry. A. 117: 2053-66. PMID 23343200 DOI: 10.1021/Jp3108182 |
0.672 |
|
| 2013 |
McDaniel JG, Yu K, Schmidt JR. Microscopic origins of enhanced gas adsorption and selectivity in mixed-linker metal-organic frameworks Journal of Physical Chemistry C. 117: 17131-17142. DOI: 10.1021/Jp405857P |
0.637 |
|
| 2012 |
Yu K, McDaniel JG, Schmidt JR. An efficient multi-scale lattice model approach to screening nano-porous adsorbents. The Journal of Chemical Physics. 137: 244102. PMID 23277923 DOI: 10.1063/1.4769879 |
0.637 |
|
| 2012 |
McDaniel JG, Schmidt JR. Robust, transferable, and physically motivated force fields for gas adsorption in functionalized zeolitic imidazolate frameworks Journal of Physical Chemistry C. 116: 14031-14039. DOI: 10.1021/Jp303790R |
0.677 |
|
| 2012 |
McDaniel JG, Yu K, Schmidt JR. Ab initio, physically motivated force fields for CO 2 adsorption in zeolitic imidazolate frameworks Journal of Physical Chemistry C. 116: 1892-1903. DOI: 10.1021/Jp209335Y |
0.718 |
|
| 2011 |
Yu K, McDaniel JG, Schmidt JR. Physically motivated, robust, ab initio force fields for CO2 and N2. The Journal of Physical Chemistry. B. 115: 10054-63. PMID 21736354 DOI: 10.1021/Jp204563N |
0.718 |
|
| 2011 |
Yu K, McDaniel J, Schmidt JR. Understanding the adsorption capacity and selectivity of zeolitic metal-organic frameworks (ZIFs) in flue gas separation: Development and application of physically-motivated first-principles force field for the CO 2/ZIF interaction Acs National Meeting Book of Abstracts. |
0.701 |
|
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