| Computational optimization of electric fields for better catalysis design VV Welborn, L Ruiz Pestana, T Head-Gordon Nature Catalysis 1 (9), 649-655, 2018 | 171 | 2018 |
| Computational design of synthetic enzymes V Vaissier Welborn, T Head-Gordon Chemical reviews 119 (11), 6613-6630, 2018 | 160 | 2018 |
| Influence of polar medium on the reorganization energy of charge transfer between dyes in a dye sensitized film V Vaissier, P Barnes, J Kirkpatrick, J Nelson Physical Chemistry Chemical Physics 15 (13), 4804-4814, 2013 | 115 | 2013 |
| The reorganization energy of intermolecular hole hopping between dyes anchored to surfaces D Moia, V Vaissier, I Lopez-Duarte, T Torres, MK Nazeeruddin, ... Chemical Science 5 (1), 281-290, 2014 | 82 | 2014 |
| Fluctuations of Electric Fields in the Active Site of the Enzyme Ketosteroid Isomerase V Vaissier Welborn, T Head-Gordon J. Am. Chem. Soc. 141 (32), 12487-12492, 2019 | 79 | 2019 |
| Computational optimization of electric fields for improving catalysis of a designed Kemp eliminase V Vaissier, SC Sharma, K Schaettle, T Zhang, T Head-Gordon ACS catalysis 8 (1), 219-227, 2018 | 78 | 2018 |
| Interdye hole transport accelerates recombination in dye sensitized mesoporous films D Moia, A Szumska, V Vaissier, M Planells, N Robertson, BC O’regan, ... Journal of the American Chemical Society 138 (40), 13197-13206, 2016 | 42 | 2016 |
| Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold VV Welborn, WL Li, T Head-Gordon Nature communications 11 (1), 415, 2020 | 39 | 2020 |
| Electrostatics generated by a supramolecular capsule stabilizes the transition state for carbon–carbon reductive elimination from gold (III) complex V Vaissier Welborn, T Head-Gordon The journal of physical chemistry letters 9 (14), 3814-3818, 2018 | 37 | 2018 |
| Effect of molecular fluctuations on hole diffusion within dye monolayers V Vaissier, E Mosconi, D Moia, M Pastore, JM Frost, F De Angelis, ... Chemistry of Materials 26 (16), 4731-4740, 2014 | 24 | 2014 |
| Influence of a nearby substrate on the reorganization energy of hole exchange between dye molecules F Manke, JM Frost, V Vaissier, J Nelson, PRF Barnes Physical Chemistry Chemical Physics 17 (11), 7345-7354, 2015 | 21 | 2015 |
| Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals CN Lininger, JA Gauthier, WL Li, E Rossomme, VV Welborn, Z Lin, ... Physical Chemistry Chemical Physics 23 (15), 9394-9406, 2021 | 19 | 2021 |
| Enamel synthesis explained V Vaissier Welborn Proceedings of the National Academy of Sciences 117 (36), 21847-21848, 2020 | 19 | 2020 |
| Evidence for photo-induced charge separation between dye molecules adsorbed to aluminium oxide surfaces UB Cappel, D Moia, A Bruno, V Vaissier, SA Haque, PRF Barnes Scientific reports 6 (1), 21276, 2016 | 18 | 2016 |
| Influence of Intermolecular Interactions on the Reorganization Energy of Charge Transfer between Surface-Attached Dye Molecules V Vaissier, JM Frost, PRF Barnes, J Nelson The Journal of Physical Chemistry C 119 (43), 24337-24341, 2015 | 17 | 2015 |
| Critical role of thermal fluctuations for CO binding on electrocatalytic metal surfaces WL Li, CN Lininger, K Chen, V Vaissier Welborn, E Rossomme, AT Bell, ... JACS Au 1 (10), 1708-1718, 2021 | 15 | 2021 |
| Electric: electric fields leveraged from multipole expansion calculations in Tinker rapid interface code J Nash, T Barnes, VV Welborn Journal of Open Source Software 5 (54), 2576, 2020 | 11 | 2020 |
| Adiabatic approximation in explicit solvent models of RedOx chemistry V Vaissier, T Van Voorhis Journal of Chemical Theory and Computation 12 (10), 5111-5116, 2016 | 11 | 2016 |
| Exploring the role of polymer hydrophobicity in polymer–metal binding thermodynamics WR Archer, CMB Gallagher, VV Welborn, MD Schulz Physical Chemistry Chemical Physics 24 (6), 3579-3585, 2022 | 10 | 2022 |
| Environment-controlled water adsorption at hydroxyapatite/collagen interfaces VV Welborn Physical Chemistry Chemical Physics 23 (25), 13789-13796, 2021 | 9 | 2021 |
