| Multiscale computational understanding and growth of 2D materials: a review K Momeni, Y Ji, Y Wang, S Paul, S Neshani, DE Yilmaz, YK Shin, ... npj Computational Materials 6 (1), 22, 2020 | 146 | 2020 |
| Computational Study of Low Interlayer Friction in Tin+1Cn (n = 1, 2, and 3) MXene D Zhang, M Ashton, A Ostadhossein, ACT Van Duin, RG Hennig, ... ACS applied materials & interfaces 9 (39), 34467-34479, 2017 | 114 | 2017 |
| Hydrogen bonding enhances the electrochemical hydrogenation of benzaldehyde in the aqueous phase U Sanyal, SF Yuk, K Koh, MS Lee, K Stoerzinger, D Zhang, LC Meyer, ... Angewandte Chemie 133 (1), 294-300, 2021 | 72 | 2021 |
| Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis GM Piccini, MS Lee, SF Yuk, D Zhang, G Collinge, L Kollias, MT Nguyen, ... Catalysis Science & Technology 12 (1), 12-37, 2022 | 64 | 2022 |
| Graphene–titanium interfaces from molecular dynamics simulations AF Fonseca, T Liang, D Zhang, K Choudhary, SR Phillpot, SB Sinnott ACS applied materials & interfaces 9 (38), 33288-33297, 2017 | 41 | 2017 |
| Molecular simulation of capture of sulfur-containing gases by porous aromatic frameworks D Zhang, X Jing, DS Sholl, SB Sinnott The Journal of Physical Chemistry C 122 (32), 18456-18467, 2018 | 38 | 2018 |
| Properties of Ti/TiC interfaces from molecular dynamics simulations T Liang, M Ashton, K Choudhary, D Zhang, AF Fonseca, BC Revard, ... The Journal of Physical Chemistry C 120 (23), 12530-12538, 2016 | 36 | 2016 |
| Probing the accuracy of reactive and non-reactive force fields to describe physical and chemical properties of graphene-oxide AF Fonseca, T Liang, D Zhang, K Choudhary, SB Sinnott Computational Materials Science 114, 236-243, 2016 | 33 | 2016 |
| Molecular‐Level Overhaul of γ‐Aminopropyl Aminosilicone/Triethylene Glycol Post‐Combustion CO2‐Capture Solvents DC Cantu, D Malhotra, MT Nguyen, PK Koech, D Zhang, VA Glezakou, ... ChemSusChem 13 (13), 3429-3438, 2020 | 32 | 2020 |
| Toward self-healing concrete infrastructure: review of experiments and simulations across scales MT Nguyen, CA Fernandez, MM Haider, KH Chu, G Jian, S Nassiri, ... Chemical Reviews 123 (18), 10838-10876, 2023 | 27 | 2023 |
| Dynamics of graphene/Al interfaces using COMB3 potentials D Zhang, AF Fonseca, T Liang, SR Phillpot, SB Sinnott Physical Review Materials 3 (11), 114002, 2019 | 17 | 2019 |
| Dynamic copper site redispersion through atom trapping in zeolite defects SC Purdy, G Collinge, J Zhang, SN Borate, KA Unocic, Q Wu, ... Journal of the American Chemical Society 146 (12), 8280-8297, 2024 | 15 | 2024 |
| Computational investigation on CO2 adsorption in titanium carbide-derived carbons with residual titanium D Zhang, MR Dutzer, T Liang, AF Fonseca, Y Wu, KS Walton, DS Sholl, ... Carbon 111, 741-751, 2017 | 15 | 2017 |
| Tuning the charge and hydrophobicity of graphene oxide membranes by functionalization with ionic liquids at epoxide sites S Tan, D Zhang, MT Nguyen, V Shutthanandan, T Varga, R Rousseau, ... ACS Applied Materials & Interfaces 14 (16), 19031-19042, 2022 | 14 | 2022 |
| Tetrameric self-assembling of water-lean solvents enables carbamate anhydride-based CO2 capture chemistry J Leclaire, DJ Heldebrant, K Grubel, J Septavaux, M Hennebelle, E Walter, ... Nature Chemistry, 1-9, 2024 | 11 | 2024 |
| The structure of graphene on graphene/C60/Cu interfaces: A molecular dynamics study AF Fonseca, SO Dantas, DS Galvão, D Zhang, SB Sinnott Nanotechnology 30 (50), 505707, 2019 | 10 | 2019 |
| Influence of surface and intermolecular interactions on the properties of supported polyoxometalates OM Primera-Pedrozo, S Tan, D Zhang, BT O'Callahan, W Cao, ET Baxter, ... Nanoscale 15 (12), 5786-5797, 2023 | 9 | 2023 |
| Atomic scale understanding of organic anion separations using ion-exchange resins D Zhang, P Gurunathan, L Valentino, Y Lin, R Rousseau, V Glezakou Journal of Membrane Science 624, 118890, 2021 | 9 | 2021 |
| Advanced Theory and Simulation to Guide the Development of CO2 Capture Solvents L Kollias, D Zhang, SI Allec, MT Nguyen, MS Lee, DC Cantu, R Rousseau, ... ACS omega 7 (15), 12453-12466, 2022 | 8 | 2022 |
| Functionalization of Electrodes with Tunable [EMIM]x[Cl]x+1– Ionic Liquid Clusters for Electrochemical Separations ET Baxter, J Zhang, S Tan, MT Nguyen, D Zhang, Q Yuan, W Cao, ... Chemistry of Materials 34 (6), 2612-2623, 2022 | 8 | 2022 |
Vassiliki-Alexandra (Vanda) GlezakouDistinguished Scientist, ORNLVerified email at ornl.gov