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Adri C. van Duin - Publications

Affiliations: 
Pennsylvania State University, State College, PA, United States 
Area:
Mechanical Engineering
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58 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2017 Fantauzzi D, Krick Calderón S, Mueller JE, Grabau M, Papp C, Steinrück HP, Senftle TP, van Duin AC, Jacob T. Growth of Stable Surface Oxides on Pt(111) at Near-Ambient Pressures. Angewandte Chemie (International Ed. in English). PMID 28120368 DOI: 10.1002/Anie.201609317  0.471
2017 Ashraf C, van Duin AC. Extension of the ReaxFF Combustion Force Field Towards Syngas Combustion and Initial Oxidation Kinetics. The Journal of Physical Chemistry. A. PMID 28072539 DOI: 10.1021/acs.jpca.6b12429  0.317
2016 Pathak AD, Nedea S, van Duin AC, Zondag H, Rindt C, Smeulders D. Reactive force field development for magnesium chloride hydrates and its application for seasonal heat storage. Physical Chemistry Chemical Physics : Pccp. 18: 15838-47. PMID 27229633 DOI: 10.1039/c6cp02762h  0.336
2016 Ostadhossein A, Kim SY, Cubuk ED, Qi Y, van Duin AC. Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO2/Al2O3 Electrodes of Li-ion Batteries: ReaxFF Reactive Force Field Modeling. The Journal of Physical Chemistry. A. PMID 26978039 DOI: 10.1021/Acs.Jpca.5B11908  0.437
2016 Kim SY, Ostadhossein A, van Duin AC, Xiao X, Gao H, Qi Y. Self-generated concentration and modulus gradient coating design to protect Si nano-wire electrodes during lithiation. Physical Chemistry Chemical Physics : Pccp. PMID 26760786 DOI: 10.1039/C5Cp07219K  0.366
2015 Fantauzzi D, Mueller JE, Sabo L, van Duin AC, Jacob T. Surface Buckling and Subsurface Oxygen: Atomistic Insights into the Surface Oxidation of Pt(111). Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 26251047 DOI: 10.1002/Cphc.201500527  0.479
2014 Merinov BV, Mueller JE, van Duin AC, An Q, Goddard WA. ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell. The Journal of Physical Chemistry Letters. 5: 4039-43. PMID 26276491 DOI: 10.1021/Jz501891Y  0.564
2014 Fantauzzi D, Bandlow J, Sabo L, Mueller JE, van Duin AC, Jacob T. Development of a ReaxFF potential for Pt-O systems describing the energetics and dynamics of Pt-oxide formation. Physical Chemistry Chemical Physics : Pccp. 16: 23118-33. PMID 25250822 DOI: 10.1039/C4Cp03111C  0.524
2014 Sen FG, Alpas AT, van Duin AC, Qi Y. Oxidation-assisted ductility of aluminium nanowires. Nature Communications. 5: 3959. PMID 24887649 DOI: 10.1038/Ncomms4959  0.395
2014 Zou C, Raman S, van Duin AC. Large-scale reactive molecular dynamics simulation and kinetic modeling of high-temperature pyrolysis of the Gloeocapsomorphaprisca microfossils. The Journal of Physical Chemistry. B. 118: 6302-15. PMID 24821589 DOI: 10.1021/Jp501925A  0.326
2014 Wood MA, van Duin AC, Strachan A. Coupled thermal and electromagnetic induced decomposition in the molecular explosive αHMX; a reactive molecular dynamics study. The Journal of Physical Chemistry. A. 118: 885-95. PMID 24400687 DOI: 10.1021/Jp406248M  0.566
2013 Russo MF, Bedrov D, Singhai S, van Duin AC. Combustion of 1,5-dinitrobiuret (DNB) in the presence of nitric acid using ReaxFF molecular dynamics simulations. The Journal of Physical Chemistry. A. 117: 9216-23. PMID 23985064 DOI: 10.1021/jp403511q  0.364
2013 Yamada T, Phelps DK, van Duin AC. First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(100) surface. Journal of Computational Chemistry. 34: 1982-96. PMID 23804527 DOI: 10.1002/jcc.23320  0.325
2013 Kim SY, van Duin AC. Simulation of titanium metal/titanium dioxide etching with chlorine and hydrogen chloride gases using the ReaxFF reactive force field. The Journal of Physical Chemistry. A. 117: 5655-63. PMID 23750609 DOI: 10.1021/Jp4031943  0.367
2013 Kim SY, Kumar N, Persson P, Sofo J, van Duin AC, Kubicki JD. Development of a ReaxFF reactive force field for titanium dioxide/water systems. Langmuir : the Acs Journal of Surfaces and Colloids. 29: 7838-46. PMID 23687907 DOI: 10.1021/La4006983  0.319
2013 Poovathingal S, Schwartzentruber TE, Srinivasan SG, van Duin AC. Large scale computational chemistry modeling of the oxidation of highly oriented pyrolytic graphite. The Journal of Physical Chemistry. A. 117: 2692-703. PMID 23438070 DOI: 10.1021/Jp3125999  0.346
2013 Parsons N, Levin DA, van Duin AC. Molecular dynamics based chemistry models of hypervelocity collisions of O(3P) + SO2(X, 1A1) in DSMC. The Journal of Chemical Physics. 138: 044316. PMID 23387593 DOI: 10.1063/1.4775481  0.318
2012 Liu Y, Zybin SV, Guo J, van Duin AC, Goddard WA. Reactive dynamics study of hypergolic bipropellants: monomethylhydrazine and dinitrogen tetroxide. The Journal of Physical Chemistry. B. 116: 14136-45. PMID 23148488 DOI: 10.1021/Jp308351G  0.449
2012 Manzano H, Pellenq RJ, Ulm FJ, Buehler MJ, van Duin AC. Hydration of calcium oxide surface predicted by reactive force field molecular dynamics. Langmuir : the Acs Journal of Surfaces and Colloids. 28: 4187-97. PMID 22316164 DOI: 10.1021/La204338M  0.447
2012 Keten S, Chou CC, van Duin AC, Buehler MJ. Tunable nanomechanics of protein disulfide bonds in redox microenvironments. Journal of the Mechanical Behavior of Biomedical Materials. 5: 32-40. PMID 22100077 DOI: 10.1016/J.Jmbbm.2011.08.017  0.423
2011 Qian HJ, van Duin AC, Morokuma K, Irle S. Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials. Journal of Chemical Theory and Computation. 7: 2040-2048. PMID 26606475 DOI: 10.1021/Ct200197V  0.335
2011 Rom N, Zybin SV, van Duin AC, Goddard WA, Zeiri Y, Katz G, Kosloff R. Density-dependent liquid nitromethane decomposition: molecular dynamics simulations based on ReaxFF. The Journal of Physical Chemistry. A. 115: 10181-202. PMID 21812413 DOI: 10.1021/Jp202059V  0.66
2011 Järvi TT, van Duin AC, Nordlund K, Goddard WA. Development of interatomic ReaxFF potentials for Au-S-C-H systems. The Journal of Physical Chemistry. A. 115: 10315-22. PMID 21780819 DOI: 10.1021/Jp201496X  0.394
2011 Han SP, van Duin AC, Goddard WA, Strachan A. Thermal decomposition of condensed-phase nitromethane from molecular dynamics from ReaxFF reactive dynamics. The Journal of Physical Chemistry. B. 115: 6534-40. PMID 21542572 DOI: 10.1021/Jp1104054  0.629
2011 Agrawalla S, van Duin AC. Development and application of a ReaxFF reactive force field for hydrogen combustion. The Journal of Physical Chemistry. A. 115: 960-72. PMID 21261320 DOI: 10.1021/jp108325e  0.33
2011 Rahaman O, van Duin AC, Goddard WA, Doren DJ. Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization. The Journal of Physical Chemistry. B. 115: 249-61. PMID 21166434 DOI: 10.1021/Jp108642R  0.443
2010 van Duin AC, Bryantsev VS, Diallo MS, Goddard WA, Rahaman O, Doren DJ, Raymand D, Hermansson K. Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases. The Journal of Physical Chemistry. A. 114: 9507-14. PMID 20707333 DOI: 10.1021/Jp102272Z  0.414
2010 Labrosse MR, Johnson JK, van Duin AC. Development of a transferable reactive force field for cobalt. The Journal of Physical Chemistry. A. 114: 5855-61. PMID 20394398 DOI: 10.1021/Jp911867R  0.32
2010 Weismiller MR, van Duin AC, Lee J, Yetter RA. ReaxFF reactive force field development and applications for molecular dynamics simulations of ammonia borane dehydrogenation and combustion. The Journal of Physical Chemistry. A. 114: 5485-92. PMID 20384351 DOI: 10.1021/Jp100136C  0.412
2010 Ojwang JG, Chaudhuri S, van Duin AC, Chabal YJ, Veyan JF, van Santen R, Kramer GJ, Goddard WA. Multiscale modeling of interaction of alane clusters on Al(111) surfaces: a reactive force field and infrared absorption spectroscopy approach. The Journal of Chemical Physics. 132: 084509. PMID 20192309 DOI: 10.1063/1.3302813  0.419
2010 Rahaman O, van Duin AC, Bryantsev VS, Mueller JE, Solares SD, Goddard WA, Doren DJ. Development of a ReaxFF reactive force field for aqueous chloride and copper chloride. The Journal of Physical Chemistry. A. 114: 3556-68. PMID 20180586 DOI: 10.1021/Jp9090415  0.433
2009 Bryantsev VS, Diallo MS, van Duin AC, Goddard WA. Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters. Journal of Chemical Theory and Computation. 5: 1016-26. PMID 26609610 DOI: 10.1021/Ct800549F  0.342
2009 Zhang L, Zybin SV, van Duin AC, Dasgupta S, Goddard WA, Kober EM. Carbon cluster formation during thermal decomposition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-triamino-2,4,6-trinitrobenzene high explosives from ReaxFF reactive molecular dynamics simulations. The Journal of Physical Chemistry. A. 113: 10619-40. PMID 19791809 DOI: 10.1021/Jp901353A  0.719
2009 Kua J, Daly RC, Tomlin KM, van Duin AC, Brill TB, Beal RW, Rheingold AL. Self-assembly of SbCl3 and 1,4-dioxane: cubic structure connected by very weak bonds. The Journal of Physical Chemistry. A. 113: 11443-53. PMID 19785393 DOI: 10.1021/Jp908205X  0.639
2009 Chenoweth K, van Duin AC, Goddard WA. The ReaxFF Monte Carlo reactive dynamics method for predicting atomistic structures of disordered ceramics: application to the Mo(3)VO(x) catalyst. Angewandte Chemie (International Ed. in English). 48: 7630-4. PMID 19739159 DOI: 10.1002/Anie.200902574  0.342
2009 Ojwang JG, van Santen RA, Kramer GJ, van Duin AC, Goddard WA. Parametrization of a reactive force field for aluminum hydride. The Journal of Chemical Physics. 131: 044501. PMID 19655888 DOI: 10.1063/1.3182853  0.434
2009 Jiang DE, van Duin AC, Goddard WA, Dai S. Simulating the initial stage of phenolic resin carbonization via the ReaxFF reactive force field. The Journal of Physical Chemistry. A. 113: 6891-4. PMID 19496580 DOI: 10.1021/Jp902986U  0.456
2009 Chenoweth K, van Duin AC, Dasgupta S, Goddard WA. Initiation mechanisms and kinetics of pyrolysis and combustion of JP-10 hydrocarbon jet fuel. The Journal of Physical Chemistry. A. 113: 1740-6. PMID 19209880 DOI: 10.1021/Jp8081479  0.708
2008 Ojwang' JG, van Santen R, Kramer GJ, van Duin AC, Goddard WA. Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field. The Journal of Chemical Physics. 129: 244506. PMID 19123516 DOI: 10.1063/1.3050278  0.374
2008 van Duin AC, Merinov BV, Han SS, Dorso CO, Goddard WA. ReaxFF reactive force field for the Y-doped BaZrO3 proton conductor with applications to diffusion rates for multigranular systems. The Journal of Physical Chemistry. A. 112: 11414-22. PMID 18925731 DOI: 10.1021/Jp801082Q  0.378
2008 Bryantsev VS, Diallo MS, van Duin AC, Goddard WA. Hydration of copper(II): new insights from density functional theory and the COSMO solvation model. The Journal of Physical Chemistry. A. 112: 9104-12. PMID 18763748 DOI: 10.1021/Jp804373P  0.324
2008 Ojwang JG, van Santen R, Kramer GJ, van Duin AC, Goddard WA. Modeling the sorption dynamics of NaH using a reactive force field. The Journal of Chemical Physics. 128: 164714. PMID 18447486 DOI: 10.1063/1.2908737  0.46
2008 van Duin AC, Merinov BV, Jang SS, Goddard WA. ReaxFF reactive force field for solid oxide fuel cell systems with application to oxygen ion transport in yttria-stabilized zirconia. The Journal of Physical Chemistry. A. 112: 3133-40. PMID 18348544 DOI: 10.1021/Jp076775C  0.613
2008 Sanz-Navarro CF, Astrand PO, Chen D, Rønning M, van Duin AC, Jacob T, Goddard WA. Molecular dynamics simulations of the interactions between platinum clusters and carbon platelets. The Journal of Physical Chemistry. A. 112: 1392-402. PMID 18217729 DOI: 10.1021/Jp074806Y  0.584
2008 Chenoweth K, van Duin AC, Goddard WA. ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation. The Journal of Physical Chemistry. A. 112: 1040-53. PMID 18197648 DOI: 10.1021/Jp709896W  0.466
2007 Buehler MJ, Tang H, van Duin AC, Goddard WA. Threshold crack speed controls dynamical fracture of silicon single crystals. Physical Review Letters. 99: 165502. PMID 17995264 DOI: 10.1103/Physrevlett.99.165502  0.44
2007 Nomura K, Kalia RK, Nakano A, Vashishta P, van Duin AC, Goddard WA. Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation. Physical Review Letters. 99: 148303. PMID 17930730 DOI: 10.1103/Physrevlett.99.148303  0.465
2006 Buehler MJ, van Duin AC, Goddard WA. Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field. Physical Review Letters. 96: 095505. PMID 16606278 DOI: 10.1103/Physrevlett.96.095505  0.509
2006 Ludwig J, Vlachos DG, van Duin AC, Goddard WA. Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF reactive force field. The Journal of Physical Chemistry. B. 110: 4274-82. PMID 16509724 DOI: 10.1021/Jp0561064  0.421
2005 Cheung S, Deng WQ, van Duin AC, Goddard WA. ReaxFF(MgH) reactive force field for magnesium hydride systems. The Journal of Physical Chemistry. A. 109: 851-9. PMID 16838956 DOI: 10.1021/Jp0460184  0.588
2005 Han SS, van Duin AC, Goddard WA, Lee HM. Optimization and application of lithium parameters for the reactive force field, ReaxFF. The Journal of Physical Chemistry. A. 109: 4575-82. PMID 16833794 DOI: 10.1021/Jp051450M  0.389
2005 Nielson KD, van Duin AC, Oxgaard J, Deng WQ, Goddard WA. Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes. The Journal of Physical Chemistry. A. 109: 493-9. PMID 16833370 DOI: 10.1021/Jp046244D  0.594
2005 Han SS, Kang JK, Lee HM, van Duin AC, Goddard WA. Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption. The Journal of Chemical Physics. 123: 114704. PMID 16392580 DOI: 10.1063/1.1999629  0.375
2005 Han SS, Kang JK, Lee HM, van Duin AC, Goddard WA. The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFF(HBN) development. The Journal of Chemical Physics. 123: 114703. PMID 16392579 DOI: 10.1063/1.1999628  0.379
2005 van Duin AC, Zeiri Y, Dubnikova F, Kosloff R, Goddard WA. Atomistic-scale simulations of the initial chemical events in the thermal initiation of triacetonetriperoxide. Journal of the American Chemical Society. 127: 11053-62. PMID 16076213 DOI: 10.1021/Ja052067Y  0.663
2005 Chenoweth K, Cheung S, van Duin AC, Goddard WA, Kober EM. Simulations on the thermal decomposition of a poly(dimethylsiloxane) polymer using the ReaxFF reactive force field. Journal of the American Chemical Society. 127: 7192-202. PMID 15884961 DOI: 10.1021/Ja050980T  0.429
2005 Strachan A, Kober EM, van Duin AC, Oxgaard J, Goddard WA. Thermal decomposition of RDX from reactive molecular dynamics. The Journal of Chemical Physics. 122: 54502. PMID 15740334 DOI: 10.1063/1.1831277  0.634
2003 Strachan A, van Duin AC, Chakraborty D, Dasgupta S, Goddard WA. Shock waves in high-energy materials: the initial chemical events in nitramine RDX. Physical Review Letters. 91: 098301. PMID 14525217 DOI: 10.1103/Physrevlett.91.098301  0.718
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