| Development and validation of ReaxFF reactive force field for hydrocarbon chemistry catalyzed by nickel JE Mueller, ACT Van Duin, WA Goddard III The Journal of Physical Chemistry C 114 (11), 4939-4949, 2010 | 411 | 2010 |
| Application of the ReaxFF reactive force field to reactive dynamics of hydrocarbon chemisorption and decomposition JE Mueller, ACT Van Duin, WA Goddard III The Journal of Physical Chemistry C 114 (12), 5675-5685, 2010 | 195 | 2010 |
| A porphyrin complex as a self‐conditioned electrode material for high‐performance energy storage P Gao, Z Chen, Z Zhao‐Karger, JE Mueller, C Jung, S Klyatskaya, ... Angewandte Chemie 129 (35), 10477-10482, 2017 | 120 | 2017 |
| A study of the magnetic transitions in CuO: specific heat (1-330 K), magnetic susceptibility and phonon density of states A Junod, D Eckert, G Triscone, J Müller, W Reichardt Journal of Physics: Condensed Matter 1 (43), 8021, 1989 | 106 | 1989 |
| Development of a ReaxFF potential for Pt–O systems describing the energetics and dynamics of Pt-oxide formation D Fantauzzi, J Bandlow, L Sabo, JE Mueller, ACT van Duin, T Jacob Physical chemistry chemical physics 16 (42), 23118-23133, 2014 | 91 | 2014 |
| Development of a ReaxFF reactive force field for aqueous chloride and copper chloride O Rahaman, ACT Van Duin, VS Bryantsev, JE Mueller, SD Solares, ... The Journal of Physical Chemistry A 114 (10), 3556-3568, 2010 | 79 | 2010 |
| Structures, Energetics, and Reaction Barriers for CHx Bound to the Nickel (111) Surface JE Mueller, ACT Van Duin, WA Goddard III The Journal of Physical Chemistry C 113 (47), 20290-20306, 2009 | 72 | 2009 |
| Growth of stable surface oxides on Pt (111) at near‐ambient pressures D Fantauzzi, S Krick Calderón, JE Mueller, M Grabau, C Papp, ... Angewandte Chemie International Edition 56 (10), 2594-2598, 2017 | 69 | 2017 |
| Surface buckling and subsurface oxygen: atomistic insights into the surface oxidation of Pt (111) D Fantauzzi, JE Mueller, L Sabo, ACT Van Duin, T Jacob ChemPhysChem 16 (13), 2797-2802, 2015 | 67 | 2015 |
| Specific heat, magnetic susceptibility and superconductivity of YBa2Cu3O7− δ doped with iron A Junod, A Bezinge, D Eckert, T Graf, J Müller Physica C: Superconductivity 152 (5), 495-504, 1988 | 66 | 1988 |
| Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer A Delgado, PAM Casares, R Dos Reis, MS Zini, R Campos, ... Physical Review A 106 (3), 032428, 2022 | 65 | 2022 |
| Novel transmetalation reaction for electrolyte synthesis for rechargeable magnesium batteries Z Zhao-Karger, JE Mueller, X Zhao, O Fuhr, T Jacob, M Fichtner Rsc Advances 4 (51), 26924-26927, 2014 | 64 | 2014 |
| Nickel cluster growth on defect sites of graphene: a computational study. W Gao, JE Mueller, J Anton, Q Jiang, T Jacob Angewandte Chemie International Edition 52 (52), 2013 | 54 | 2013 |
| ReaxFF reactive force-field modeling of the triple-phase boundary in a solid oxide fuel cell BV Merinov, JE Mueller, ACT Van Duin, Q An, WA Goddard III The journal of physical chemistry letters 5 (22), 4039-4043, 2014 | 53 | 2014 |
| The Role of Co‐Adsorbed CO and OH in the Electrooxidation of Formic Acid on Pt (111) W Gao, JE Mueller, Q Jiang, T Jacob Angewandte Chemie International Edition 51 (37), 9448-9452, 2012 | 53 | 2012 |
| Competing, Coverage-Dependent Decomposition Pathways for C2Hy Species on Nickel (111) JE Mueller, ACT Van Duin, WA Goddard III The Journal of Physical Chemistry C 114 (47), 20028-20041, 2010 | 40 | 2010 |
| Bimetallic alloys in action: dynamic atomistic motifs for electrochemistry and catalysis JE Mueller, P Krtil, LA Kibler, T Jacob Physical Chemistry Chemical Physics 16 (29), 15029-15042, 2014 | 38 | 2014 |
| Initial state preparation for quantum chemistry on quantum computers S Fomichev, K Hejazi, MS Zini, M Kiser, J Fraxanet, PAM Casares, ... PRX Quantum 5 (4), 040339, 2024 | 35 | 2024 |
| ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst WA Goddard III, JE Mueller, K Chenoweth, ACT Van Duin Catalysis Today 157 (1-4), 71-76, 2010 | 34 | 2010 |
| Structures, mechanisms, and kinetics of ammoxidation and selective oxidation of propane over the M2 phase of MoVNbTeO catalysts WA Goddard, L Liu, JE Mueller, S Pudar, RJ Nielsen Topics in Catalysis 54, 659-668, 2011 | 25 | 2011 |
Adri van DuinDistinguished Professor of Mechanical Engineering, Penn State UniversityVerified email at psu.edu
