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Valerie Vaissier Welborn
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Computational optimization of electric fields for better catalysis design
VV Welborn, L Ruiz Pestana, T Head-Gordon
Nature Catalysis 1 (9), 649-655, 2018
1712018
Computational design of synthetic enzymes
V Vaissier Welborn, T Head-Gordon
Chemical reviews 119 (11), 6613-6630, 2018
1602018
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
1152013
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
822014
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
792019
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
782018
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
422016
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
392020
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
372018
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
242014
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
212015
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
192021
Enamel synthesis explained
V Vaissier Welborn
Proceedings of the National Academy of Sciences 117 (36), 21847-21848, 2020
192020
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
182016
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
172015
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
152021
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
112020
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
112016
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
102022
Environment-controlled water adsorption at hydroxyapatite/collagen interfaces
VV Welborn
Physical Chemistry Chemical Physics 23 (25), 13789-13796, 2021
92021
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