William A. Goddard, III - Publications

Affiliations: 
Chemistry and Chemical Engineering California Institute of Technology, Pasadena, CA 
Area:
Theoretical chemistry
Website:
http://cce.caltech.edu/content/william-goddard

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Year Citation  Score
2022 Fuller J, An Q, Fortunelli A, Goddard WA. Reaction Mechanisms, Kinetics, and Improved Catalysts for Ammonia Synthesis from Hierarchical High Throughput Catalyst Design. Accounts of Chemical Research. PMID 35387450 DOI: 10.1021/acs.accounts.1c00789  0.396
2022 Yan E, Balgley R, Morla MB, Kwon S, Musgrave CB, Brunschwig BS, Goddard WA, Lewis NS. Experimental and Theoretical Comparison of Potential-dependent Methylation on Chemically Exfoliated WS and MoS. Acs Applied Materials & Interfaces. PMID 35147404 DOI: 10.1021/acsami.1c20949  0.497
2021 An Q, Johnson WL, Samwer K, Corona SL, Shen Y, Goddard WA. The L-G phase transition in binary Cu-Zr metallic liquids. Physical Chemistry Chemical Physics : Pccp. 24: 497-506. PMID 34904146 DOI: 10.1039/d1cp04157f  0.472
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Goddard WA, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.584
2021 Aryanfar A, Ghamlouche Y, Goddard WA. Real-time control of dendritic propagation in rechargeable batteries using adaptive pulse relaxation. The Journal of Chemical Physics. 154: 194702. PMID 34240916 DOI: 10.1063/5.0042226  0.679
2021 Tian B, Shin H, Liu S, Fei M, Mu Z, Liu C, Pan Y, Sun Y, Goddard WA, Ding M. Double Exchange Induced in situ Conductivity in Nickel Based Oxyhydroxides: An Effective Descriptor for Electrocatalytic Oxygen Evolution. Angewandte Chemie (International Ed. in English). PMID 33973312 DOI: 10.1002/anie.202101906  0.799
2021 Johnson SI, Blakemore JD, Brunschwig BS, Lewis NS, Gray HB, Goddard WA, Persson P. Design of robust 2,2'-bipyridine ligand linkers for the stable immobilization of molecular catalysts on silicon(111) surfaces. Physical Chemistry Chemical Physics : Pccp. 23: 9921-9929. PMID 33908502 DOI: 10.1039/d1cp00545f  0.41
2021 Lindley SA, An Q, Goddard WA, Cooper JK. Spatiotemporal Temperature and Pressure in Thermoplasmonic Gold Nanosphere-Water Systems. Acs Nano. PMID 33621047 DOI: 10.1021/acsnano.0c09804  0.37
2021 Musgrave CB, Morozov S, Schinski WL, Goddard WA. Reduction of N to Ammonia by Phosphate Molten Salt and Li Electrode: Proof of Concept Using Quantum Mechanics. The Journal of Physical Chemistry Letters. 1696-1701. PMID 33560856 DOI: 10.1021/acs.jpclett.0c03467  0.501
2021 Goddard WA. Quantum mechanics based mechanisms for selective activation of hydrocarbons by mixed metal oxide heterogeneous catalysts – A tribute to Robert Grasselli Catalysis Today. 363: 3-9. DOI: 10.1016/J.Cattod.2019.07.061  0.313
2020 An Q, McDonald M, Fortunelli A, Goddard WA. Controlling the Shapes of Nanoparticles by Dopant-Induced Enhancement of Chemisorption and Catalytic Activity: Application to Fe-Based Ammonia Synthesis. Acs Nano. PMID 33355457 DOI: 10.1021/acsnano.0c09346  0.348
2020 He M, Li C, Zhang H, Chang X, Chen JG, Goddard WA, Cheng MJ, Xu B, Lu Q. Oxygen induced promotion of electrochemical reduction of CO via co-electrolysis. Nature Communications. 11: 3844. PMID 32737312 DOI: 10.1038/S41467-020-17690-8  0.304
2020 Cusumano AQ, Stoltz BM, Goddard WA. Reaction Mechanism, Origins of Enantioselectivity, and Reactivity Trends in Asymmetric Allylic Alkylation: A Comprehensive Quantum Mechanics Investigation of a C(sp3)-C(sp3) Cross-Coupling. Journal of the American Chemical Society. PMID 32640162 DOI: 10.1021/Jacs.0C06243  0.323
2020 Wu Y, Frasconi M, Liu WG, Young RM, Goddard WA, Wasielewski MR, Stoddart JF. Electrochemical Switching of a Fluorescent Molecular Rotor Embedded within a Bistable Rotaxane. Journal of the American Chemical Society. PMID 32470290 DOI: 10.1021/Jacs.0C03701  0.31
2020 Ye Y, Qian J, Yang H, Su H, Lee KJ, Etxebarria A, Cheng T, Xiao H, Yano J, Goddard WA, Crumlin EJ. Synergy between Silver-Copper Surface Alloy Composition and Carbon Dioxide Adsorption and Activation. Acs Applied Materials & Interfaces. PMID 32383583 DOI: 10.1021/Acsami.0C02057  0.49
2020 Chen Y, Cheng T, Goddard WA. Atomistic Explanation of the Dramatically Improved Oxygen Reduction Reaction of Jagged Platinum Nanowires, 50 times better than Pt. Journal of the American Chemical Society. PMID 32320243 DOI: 10.1021/Jacs.9B13218  0.323
2020 An Q, Mcdonald M, Fortunelli A, Goddard WA. Si-doped Fe Catalyst for Ammonia Synthesis at Dramatically Decreased Pressures and Temperatures. Journal of the American Chemical Society. PMID 32271551 DOI: 10.1021/Jacs.9B13996  0.442
2020 Ge L, Yuan H, Min Y, Li L, Chen S, Xu L, Goddard WA. Predicted Optimal Bifunctional Electrocatalysts for Both HER and OER Using Chalcogenide Heterostructures Based on Machine Learning Analysis of In Silico Quantum Mechanics Based High Throughput Screening. The Journal of Physical Chemistry Letters. PMID 31927930 DOI: 10.1021/Acs.Jpclett.9B03875  0.306
2020 An Q, Johnson WL, Samwer K, Corona SL, Goddard WA. First Order Phase Transition in Liquid Ag to the Heterogeneous G-Phase. The Journal of Physical Chemistry Letters. PMID 31903768 DOI: 10.1021/Acs.Jpclett.9B03699  0.533
2020 Ilyin DV, Goddard WA, Abarzhi SI. Inertial dynamics of an interface with interfacial mass flux: Stability and flow fields’ structure, inertial stabilization mechanism, degeneracy of Landau’s solution, effect of energy fluctuations, and chemistry-induced instabilities Physics of Fluids. 32: 82105. DOI: 10.1063/5.0013165  0.303
2020 Liu C, Qian J, Ye Y, Zhou H, Sun C, Sheehan C, Zhang Z, Wan G, Liu Y, Guo J, Li S, Shin H, Hwang S, Gunnoe TB, Goddard WA, et al. Oxygen evolution reaction over catalytic single-site Co in a well-defined brookite TiO2 nanorod surface Nature Catalysis. 4: 36-45. DOI: 10.1038/s41929-020-00550-5  0.771
2020 Gu S, Nielsen RJ, Taylor KH, Fortman GC, Chen J, Dickie DA, Goddard WA, Gunnoe TB. Use of Ligand Steric Properties to Control the Thermodynamics and Kinetics of Oxidative Addition and Reductive Elimination with Pincer-Ligated Rh Complexes Organometallics. 39: 1917-1933. DOI: 10.1021/Acs.Organomet.0C00122  0.625
2020 Guo D, Zybin SV, Goddard WA, An Q. Enhancing the Detonation Properties of Liquid Nitromethane by Adding Nitro-Rich Molecule Nitryl Cyanide The Journal of Physical Chemistry C. 124: 9787-9794. DOI: 10.1021/Acs.Jpcc.0C02010  0.429
2020 Loupe N, Abu-Hakmeh K, Gao S, Gonzalez L, Ingargiola M, Mathiowetz K, Cruse R, Doan J, Schide A, Salas I, Dimakis N, Jang SS, Goddard WA, Smotkin ES. Group Vibrational Mode Assignments as a Broadly Applicable Tool for Characterizing Ionomer Membrane Structure as a Function of Degree of Hydration Chemistry of Materials. 32: 1828-1843. DOI: 10.1021/Acs.Chemmater.9B04037  0.674
2020 Huang L, Shin H, Goddard WA, Wang J. Photochemically deposited Ir-doped NiCo oxyhydroxide nanosheets provide highly efficient and stable electrocatalysts for the oxygen evolution reaction Nano Energy. 75: 104885. DOI: 10.1016/J.Nanoen.2020.104885  0.795
2020 Li G, An Q, Aydemir U, Morozov SI, Duan B, Zhai P, Zhang Q, Goddard WA. Intrinsic mechanical behavior of MgAgSb thermoelectric material: An ab initio study Journal of Materiomics. 6: 24-32. DOI: 10.1016/J.Jmat.2019.11.002  0.432
2020 Humphrey N, Rodriguez R, Arias G, Thai E, Muro E, Merinov BV, Goddard WA, Yu TH. Comparing the oxygen reduction reaction on selectively edge halogen doped graphene from quantum mechanics Journal of Catalysis. 381: 295-307. DOI: 10.1016/J.Jcat.2019.10.022  0.305
2020 An Q, Johnson WL, Samwer K, Corona SL, Goddard WA. Formation of two glass phases in binary Cu-Ag liquid Acta Materialia. 195: 274-281. DOI: 10.1016/J.Actamat.2020.05.060  0.534
2020 Huang M, Li G, An Q, Zhai P, Goddard WA. Structural failure of layered thermoelectric In4Se3-δ semiconductors is dominated by shear slippage Acta Materialia. 187: 84-90. DOI: 10.1016/J.Actamat.2020.01.045  0.429
2020 Gaffney AM, An Q, Goddard WA, Diao W, Glazoff MV. Toward Concurrent Engineering of the M1-Based Catalytic Systems for Oxidative Dehydrogenation (ODH) of Alkanes Topics in Catalysis. 63: 1667-1681. DOI: 10.1007/S11244-020-01327-7  0.461
2019 Gallo A, Farinha ASF, Emwas AH, Santana A, Nielsen RJ, Goddard WA, Mishra H. Reply to the 'Comment on "The chemical reactions in electrosprays of water do not always correspond to those at the pristine air-water interface"' by A. J. Colussi and S. Enami, , 2019, , DOI: 10.1039/c9sc00991d. Chemical Science. 10: 8256-8261. PMID 31859689 DOI: 10.1039/C9Sc02702E  0.777
2019 Aryanfar A, Hoffmann MR, Goddard WA. Finite-pulse waves for efficient suppression of evolving mesoscale dendrites in rechargeable batteries. Physical Review. E. 100: 042801. PMID 31770968 DOI: 10.1103/Physreve.100.042801  0.741
2019 Naserifar S, Oppenheim JJ, Yang H, Zhou T, Zybin S, Rizk M, Goddard WA. Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems. The Journal of Chemical Physics. 151: 154111. PMID 31640352 DOI: 10.1063/1.5113811  0.365
2019 Dec B, Sobaszek M, Jaramillo-Botero A, Goddard WA, Bogdanowicz R. Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization. Materials (Basel, Switzerland). 12. PMID 31505785 DOI: 10.3390/Ma12182910  0.329
2019 Abarzhi SI, Goddard WA. Interfaces and mixing: Nonequilibrium transport across the scales. Proceedings of the National Academy of Sciences of the United States of America. 116: 18171-18174. PMID 31501342 DOI: 10.1073/Pnas.1818855116  0.301
2019 Buss JA, Bailey GA, Oppenheim J, VanderVelde DG, Goddard WA, Agapie T. CO Coupling Chemistry of a Terminal Mo Carbide: Sequential Addition of Proton, Hydride, and CO Releases Ethenone. Journal of the American Chemical Society. PMID 31480833 DOI: 10.1021/Jacs.9B07743  0.322
2019 Jouny M, Lv JJ, Cheng T, Ko BH, Zhu JJ, Goddard WA, Jiao F. Formation of carbon-nitrogen bonds in carbon monoxide electrolysis. Nature Chemistry. 11: 846-851. PMID 31444485 DOI: 10.1038/S41557-019-0312-Z  0.311
2019 Chen LY, Kuo TC, Hong ZS, Cheng MJ, Goddard WA. Mechanism and kinetics for both thermal and electrochemical reduction of N catalysed by Ru(0001) based on quantum mechanics. Physical Chemistry Chemical Physics : Pccp. PMID 31384855 DOI: 10.1039/C9Cp03187A  0.359
2019 Merinov BV, Zybin SV, Naserifar S, Morozov SI, Oppenheim JJ, Goddard WA, Lee J, Lee JH, Han HE, Choi YC, Kim SH. The Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from Ab Initio Molecular Dynamics Simulations. The Journal of Physical Chemistry Letters. PMID 31344329 DOI: 10.1021/Acs.Jpclett.9B01515  0.318
2019 Ye Y, Yang H, Qian J, Su H, Lee KJ, Cheng T, Xiao H, Yano J, Goddard WA, Crumlin EJ. Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper. Nature Communications. 10: 1875. PMID 31015453 DOI: 10.1038/S41467-019-09846-Y  0.504
2019 Gallo A, Farinha ASF, Dinis M, Emwas AH, Santana A, Nielsen RJ, Goddard WA, Mishra H. The chemical reactions in electrosprays of water do not always correspond to those at the pristine air-water interface. Chemical Science. 10: 2566-2577. PMID 30996971 DOI: 10.1039/C8Sc05538F  0.781
2019 Qian J, Ye Y, Yang H, Yano J, Crumlin EJ, Goddard WA. Initial steps in forming the electrode electrolyte interface: H2O adsorption and complex formation on the Ag(111) surface from combining Quantum Mechanics calculations and X-ray Photoelectron Spectroscopy. Journal of the American Chemical Society. PMID 30945541 DOI: 10.1021/Jacs.8B13672  0.348
2019 Buckley A, Lee M, Cheng T, Kazantsev RV, Larson DM, Goddard WA, Toste FD, Toma FM. Electrocatalysis at Organic-Metal Interfaces: Identification of Structure-Reactivity Relationships for CO2 Reduction at Modified Cu Surfaces. Journal of the American Chemical Society. PMID 30929423 DOI: 10.1021/Jacs.8B13655  0.313
2019 Cheng T, Fortunelli A, Goddard WA. Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics. Proceedings of the National Academy of Sciences of the United States of America. PMID 30867281 DOI: 10.1073/Pnas.1821709116  0.346
2019 Lionetti D, Suseno S, Tsui EY, Lu L, Stich TA, Carsch KM, Nielsen RJ, Goddard WA, Britt RD, Agapie T. Effects of Lewis Acidic Metal Ions (M) on Oxygen-Atom Transfer Reactivity of Heterometallic MnMO Cubane and FeMO(OH) and MnMO(OH) Clusters. Inorganic Chemistry. PMID 30730725 DOI: 10.1021/Acs.Inorgchem.8B02701  0.629
2019 Paeth M, Tyndall SB, Chen LY, Hong JC, Carson WP, Liu X, Sun X, Liu J, Yang K, Hale EM, Tierney DL, Liu B, Cao Z, Cheng MJ, Goddard WA, et al. Csp3-Csp3 Bond-Forming Reductive Elimination from Well-Defined Copper(III) Complexes. Journal of the American Chemical Society. PMID 30678456 DOI: 10.1021/Jacs.8B12632  0.331
2019 Chen G, Guo Y, Karasawa N, Goddard WA. Electron-phonon interactions and superconductivity in K3C60. Physical Review. B, Condensed Matter. 48: 13959-13970. PMID 10007797 DOI: 10.1103/Physrevb.48.13959  0.519
2019 Tang B, He Y, Goddard WA, An Q. First principles predicting enhanced ductility of boride carbide through magnesium microalloying Journal of the American Ceramic Society. 102: 5514-5523. DOI: 10.1111/Jace.16383  0.429
2019 Li Y, Nomura K, Insley JA, Morozov V, Kumaran K, Romero NA, Goddard WA, Kalia RK, Nakano A, Vashishta P. Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis Computing in Science & Engineering. 21: 64-75. DOI: 10.1109/Mcse.2018.110150043  0.315
2019 Wang H, Morozov SI, Goddard WA, An Q. Light irradiation induced brittle-to-ductile and ductile-to-brittle transition in inorganic semiconductors Physical Review B. 99. DOI: 10.1103/Physrevb.99.161202  0.383
2019 Huang Y, Kang J, Goddard WA, Wang L. Density functional theory based neural network force fields from energy decompositions Physical Review B. 99. DOI: 10.1103/Physrevb.99.064103  0.339
2019 Mcdonald M, Fuller J, Fortunelli A, Goddard WA, An Q. Highly Efficient Ni-Doped Iron Catalyst for Ammonia Synthesis from Quantum-Mechanics-Based Hierarchical High-Throughput Catalyst Screening The Journal of Physical Chemistry C. 123: 17375-17383. DOI: 10.1021/Acs.Jpcc.9B04386  0.453
2019 Fu R, Nielsen RJ, Liebov NS, Goddard WA, Gunnoe TB, Groves JT. DFT Mechanistic Study of Methane Mono-Esterification by Hypervalent Iodine Alkane Oxidation Process The Journal of Physical Chemistry C. 123: 15674-15684. DOI: 10.1021/Acs.Jpcc.9B04239  0.798
2019 Ye C, An Q, Zhang W, Goddard WA. Initial Decomposition of HMX Energetic Material from Quantum Molecular Dynamics and the Molecular Structure Transition of β-HMX to δ-HMX The Journal of Physical Chemistry C. 123: 9231-9236. DOI: 10.1021/Acs.Jpcc.9B01169  0.469
2019 Qian J, Fortunelli A, Goddard WA. Effect of Co doping on mechanism and kinetics of ammonia synthesis on Fe(1 1 1) surface Journal of Catalysis. 370: 364-371. DOI: 10.1016/J.Jcat.2019.01.001  0.308
2019 Subramanian S, Oppenheim J, Kim D, Nguyen TS, Silo WM, Kim B, Goddard WA, Yavuz CT. Catalytic Non-redox Carbon Dioxide Fixation in Cyclic Carbonates Chem. 5: 3232-3242. DOI: 10.1016/J.Chempr.2019.10.009  0.313
2019 Gao Y, Ma Y, An Q, Levitas V, Zhang Y, Feng B, Chaudhuri J, Goddard WA. Shear driven formation of nano-diamonds at sub-gigapascals and 300 K Carbon. 146: 364-368. DOI: 10.1016/J.Carbon.2019.02.012  0.408
2019 Li G, He J, An Q, Morozov SI, Hao S, Zhai P, Zhang Q, Goddard WA, Snyder GJ. Dramatically reduced lattice thermal conductivity of Mg2Si thermoelectric material from nanotwinning Acta Materialia. 169: 9-14. DOI: 10.1016/J.Actamat.2019.02.041  0.421
2018 Chen J, Nielsen RJ, Goddard WA, McKeown BA, Dickie DA, Gunnoe TB. Catalytic Synthesis of Superlinear Alkenyl Arenes Using a Rh(I) Catalyst Supported by a "Capping Arene" Ligand: Access to Aerobic Catalysis. Journal of the American Chemical Society. PMID 30495938 DOI: 10.1021/Jacs.8B07728  0.635
2018 An Q, Shen Y, Fortunelli A, Goddard WA. QM-Mechanism-Based Hierarchical High-Throughput in silico Screening Catalyst Design for Ammonia Synthesis. Journal of the American Chemical Society. PMID 30479122 DOI: 10.1021/Jacs.8B10499  0.466
2018 Kwon S, Naserifar S, Lee HM, Goddard WA. The Polarizable Charge Equilibration Model for Transition-Metal Elements. The Journal of Physical Chemistry. A. PMID 30412403 DOI: 10.1021/Acs.Jpca.8B07290  0.333
2018 Naserifar S, Goddard WA. The quantum mechanics-based polarizable force field for water simulations. The Journal of Chemical Physics. 149: 174502. PMID 30409008 DOI: 10.1063/1.5042658  0.327
2018 Huang Y, Nielsen RJ, Goddard WA. The Reaction Mechanism for the Hydrogen Evolution Reaction on the Basal Plane Sulfur Vacancy Site of MoS2 Using Grand Canonical Potential Kinetics. Journal of the American Chemical Society. PMID 30406657 DOI: 10.1021/Jacs.8B10016  0.66
2018 Guo D, Song S, Luo R, Goddard WA, Chen M, Reddy KM, An Q. Grain Boundary Sliding and Amorphization are Responsible for the Reverse Hall-Petch Relation in Superhard Nanocrystalline Boron Carbide. Physical Review Letters. 121: 145504. PMID 30339450 DOI: 10.1103/Physrevlett.121.145504  0.449
2018 Shi Y, Cai K, Xiao H, Liu Z, Zhou J, Shen D, Qiu Y, Guo Q, Stern C, Wasielewski MR, Diederich F, Goddard WA, Stoddart JF. Selective Extraction of C70 by a Tetragonal Prismatic Porphyrin Cage. Journal of the American Chemical Society. PMID 30265801 DOI: 10.1021/Jacs.8B08555  0.474
2018 Ilyin DV, Goddard WA, Oppenheim JJ, Cheng T. First-principles-based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition. Proceedings of the National Academy of Sciences of the United States of America. PMID 30242137 DOI: 10.1073/Pnas.1701383115  0.327
2018 Cheng T, Jaramillo-Botero A, An Q, Ilyin DV, Naserifar S, Goddard WA. First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces. Proceedings of the National Academy of Sciences of the United States of America. PMID 30076227 DOI: 10.1073/Pnas.1800035115  0.456
2018 Yu F, Zhou H, Huang Y, Sun J, Qin F, Bao J, Goddard WA, Chen S, Ren Z. High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splitting. Nature Communications. 9: 2551. PMID 29959325 DOI: 10.1038/S41467-018-04746-Z  0.35
2018 Liu Z, Frasconi M, Liu WG, Zhang Y, Dyar SM, Shen D, Sarjeant AA, Goddard WA, Wasielewski MR, Stoddart JF. A Mixed-Valence Superstructure Assembled from A Mixed-Valence Host-Guest Complex. Journal of the American Chemical Society. PMID 29949368 DOI: 10.1021/Jacs.8B05322  0.335
2018 Wang Z, Wu L, Sun K, Chen T, Jiang Z, Cheng T, Goddard WA. Surface Ligand Promotion of Carbon Dioxide Reduction through Stabilizing Chemisorbed Reactive Intermediates. The Journal of Physical Chemistry Letters. PMID 29786440 DOI: 10.1021/Acs.Jpclett.8B00959  0.308
2018 Xiao H, Shin H, Goddard WA. Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction. Proceedings of the National Academy of Sciences of the United States of America. PMID 29784794 DOI: 10.1073/Pnas.1722034115  0.774
2018 Shin H, Xiao H, Goddard WA. In silico discovery of new dopants for Fe-doped Ni oxyhydroxide (Ni1-xFexOOH) catalysts for oxygen evolution reaction. Journal of the American Chemical Society. PMID 29749225 DOI: 10.1021/Jacs.8B02225  0.785
2018 Fan X, Liu Y, Chen S, Shi J, Wang J, Fan A, Zan W, Li S, Goddard WA, Zhang XM. Defect-enriched iron fluoride-oxide nanoporous thin films bifunctional catalyst for water splitting. Nature Communications. 9: 1809. PMID 29728558 DOI: 10.1038/S41467-018-04248-Y  0.304
2018 Yang X, Goddard WA, An Q. Asymmetric twins in boron rich boron carbide. Physical Chemistry Chemical Physics : Pccp. PMID 29717734 DOI: 10.1039/C8Cp01429A  0.451
2018 Qian J, An Q, Fortunelli A, Nielsen RJ, Goddard WA. Reaction mechanism and kinetics for ammonia synthesis on the Fe(111) Surface. Journal of the American Chemical Society. PMID 29701965 DOI: 10.1021/Jacs.7B13409  0.687
2018 Zhou T, Zybin SV, Goddard WA, Cheng T, Naserifar S, Jaramillo-Botero A, Huang F. Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics. Physical Chemistry Chemical Physics : Pccp. PMID 29367992 DOI: 10.1039/C7Cp07321F  0.317
2018 Wang L, Xiao H, Cheng T, Li Y, Goddard WA. Pb-activated Amine-assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites. Journal of the American Chemical Society. PMID 29347816 DOI: 10.1021/Jacs.7B12028  0.634
2018 Yang X, Coleman SP, Lasalvia J, Goddard WA, An Q. Shear-Induced Brittle Failure along Grain Boundaries in Boron Carbide. Acs Applied Materials & Interfaces. PMID 29346723 DOI: 10.1021/Acsami.7B16782  0.427
2018 Zhang H, Goddard WA, Lu Q, Cheng MJ. The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO2 reduction and hydrogen evolution. Physical Chemistry Chemical Physics : Pccp. PMID 29318230 DOI: 10.1039/C7Cp08153G  0.359
2018 Aryanfar A, Brooks DJ, Goddard WA. Theoretical pulse charge for the optimal inhibition of growing dendrites Mrs Advances. 3: 1201-1207. DOI: 10.1557/Adv.2018.97  0.682
2018 Schwartz NA, Boaz NC, Kalman SE, Zhuang T, Goldberg JM, Fu R, Nielsen RJ, Goddard WA, Groves JT, Gunnoe TB. Mechanism of Hydrocarbon Functionalization by an Iodate/Chloride System: The Role of Ester Protection Acs Catalysis. 8: 3138-3149. DOI: 10.1021/Acscatal.7B04397  0.783
2018 Wang L, Goddard WA, Cheng T, Xiao H, Li Y. In Silico Optimization of Organic–Inorganic Hybrid Perovskites for Photocatalytic Hydrogen Evolution Reaction in Acidic Solution The Journal of Physical Chemistry C. 122: 20918-20922. DOI: 10.1021/Acs.Jpcc.8B07380  0.636
2018 Kachmar A, Goddard WA. Free Energy Landscape of Sodium Solvation into Graphite The Journal of Physical Chemistry C. 122: 20064-20072. DOI: 10.1021/Acs.Jpcc.8B04782  0.307
2018 Yang X, Goddard WA, An Q. Structure and Properties of Boron-Very-Rich Boron Carbides: B12 Icosahedra Linked through Bent CBB Chains The Journal of Physical Chemistry C. 122: 2448-2453. DOI: 10.1021/Acs.Jpcc.7B11767  0.456
2018 Li G, An Q, Morozov SI, Duan B, Goddard WA, Zhai P, Zhang Q, Jeffrey Snyder G. Mechanical softening of thermoelectric semiconductor Mg2Si from nanotwinning Scripta Materialia. 157: 90-94. DOI: 10.1016/J.Scriptamat.2018.08.002  0.408
2018 Khan AU, Etzold AM, Yang X, Domnich V, Xie KY, Hwang C, Behler KD, Chen M, An Q, LaSalvia JC, Hemker KJ, Goddard WA, Haber RA. Locating Si atoms in Si-doped boron carbide: A route to understand amorphization mitigation mechanism Acta Materialia. 157: 106-113. DOI: 10.1016/J.Actamat.2018.07.021  0.442
2018 Li G, Aydemir U, Morozov SI, Miller SA, An Q, Goddard WA, Zhai P, Zhang Q, Snyder GJ. Mechanical properties in thermoelectric oxides: Ideal strength, deformation mechanism, and fracture toughness Acta Materialia. 149: 341-349. DOI: 10.1016/J.Actamat.2018.02.063  0.437
2017 Dong SS, Goddard WA, Abrol R. Identifying multiple active conformations in the G protein-coupled receptor activation landscape using computational methods. Methods in Cell Biology. 142: 173-186. PMID 28964335 DOI: 10.1016/Bs.Mcb.2017.07.009  0.748
2017 Li G, Aydemir U, Morozov SI, Wood M, An Q, Zhai P, Zhang Q, Goddard WA, Snyder GJ. Superstrengthening Bi_{2}Te_{3} through Nanotwinning. Physical Review Letters. 119: 085501. PMID 28952748 DOI: 10.1103/Physrevlett.119.085501  0.44
2017 Lam YC, Nielsen RJ, Goddard WA, Dash AK. The mechanism for catalytic hydrosilylation by bis(imino)pyridine iron olefin complexes supported by broken symmetry density functional theory. Dalton Transactions (Cambridge, England : 2003). PMID 28901363 DOI: 10.1039/C7Dt02300F  0.627
2017 Johnson SI, Gray HB, Blakemore JD, Goddard WA. Role of Ligand Protonation in Dihydrogen Evolution from a Pentamethylcyclopentadienyl Rhodium Catalyst. Inorganic Chemistry. PMID 28862433 DOI: 10.1021/Acs.Inorgchem.7B01698  0.473
2017 Cheng T, Xiao H, Goddard WA. Nature of the active sites for CO reduction on copper nanoparticles; suggestions for optimizing performance. Journal of the American Chemical Society. PMID 28810738 DOI: 10.1021/Jacs.7B03300  0.484
2017 Sun J, Liu Z, Liu WG, Wu Y, Wang Y, Barnes JC, Hermann KR, Goddard WA, Wasielewski MR, Stoddart JF. Mechanical Bond-Protected Air-Stable Radicals. Journal of the American Chemical Society. PMID 28806074 DOI: 10.1021/Jacs.7B06857  0.33
2017 Favaro M, Xiao H, Cheng T, Goddard WA, Yano J, Crumlin EJ. Subsurface oxide plays a critical role in CO2 activation by Cu(111) surfaces to form chemisorbed CO2, the first step in reduction of CO2. Proceedings of the National Academy of Sciences of the United States of America. PMID 28607092 DOI: 10.1073/Pnas.1701405114  0.484
2017 Xiao H, Goddard WA, Cheng T, Liu Y. Cu metal embedded in oxidized matrix catalyst to promote CO2 activation and CO dimerization for electrochemical reduction of CO2. Proceedings of the National Academy of Sciences of the United States of America. PMID 28607069 DOI: 10.1073/Pnas.1702405114  0.491
2017 An Q, Madhav Reddy K, Xie KY, Hemker KJ, Goddard WA. Erratum: New Ground-State Crystal Structure of Elemental Boron [Phys. Rev. Lett. 117, 085501 (2016)]. Physical Review Letters. 118: 159902. PMID 28452528 DOI: 10.1103/Physrevlett.118.159902  0.314
2017 Naserifar S, Brooks DJ, Goddard WA, Cvicek V. Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids. The Journal of Chemical Physics. 146: 124117. PMID 28388118 DOI: 10.1063/1.4978891  0.79
2017 Sundararaman R, Goddard WA, Arias TA. Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry. The Journal of Chemical Physics. 146: 114104. PMID 28330356 DOI: 10.1063/1.4978411  0.322
2017 An Q, Reddy KM, Xie KY, Hemker KJ, Goddard WA. An et al. Reply. Physical Review Letters. 118: 089602. PMID 28282183 DOI: 10.1103/Physrevlett.118.089602  0.394
2017 Gong X, Young RM, Hartlieb KJ, Miller C, Wu Y, Xiao H, Li P, Hafezi N, Zhou J, Ma L, Cheng T, Goddard WA, Farha OK, Hupp JT, Wasielewski MR, et al. Intramolecular Energy and Electron Transfer Within a Diazaperopyrenium-Based Cyclophane. Journal of the American Chemical Society. PMID 28225610 DOI: 10.1021/Jacs.6B13223  0.5
2017 Lipke MC, Cheng T, Wu Y, Arslan H, Xiao H, Wasielewski MR, Goddard WA, Stoddart JF. Size-Matched Radical Multivalency. Journal of the American Chemical Society. PMID 28170237 DOI: 10.1021/Jacs.6B09892  0.491
2017 Cheng T, Xiao H, Goddard WA. Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K. Proceedings of the National Academy of Sciences of the United States of America. PMID 28167767 DOI: 10.1073/Pnas.1612106114  0.534
2017 Cheng T, Goddard WA, An Q, Xiao H, Merinov B, Morozov S. Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells. Physical Chemistry Chemical Physics : Pccp. PMID 28067933 DOI: 10.1039/C6Cp08055C  0.61
2017 Aryanfar A, Cheng T, Goddard WA. Bulk Properties of Amorphous Lithium Dendrites Ecs Transactions. 80: 365-370. DOI: 10.1149/08010.0365ECST  0.672
2017 Chen DZ, An Q, Goddard WA, Greer JR. Ordering and dimensional crossovers in metallic glasses and liquids Physical Review B. 95. DOI: 10.1103/Physrevb.95.024103  0.437
2017 Chen DZ, An Q, Goddard WA, Greer JR. Ordering and dimensional crossovers in metallic glasses and liquids Physical Review B. 95. DOI: 10.1103/PhysRevB.95.024103  0.305
2017 An Q, Goddard WA. Nanotwins soften boron-rich boron carbide (B13C2) Applied Physics Letters. 110: 111902. DOI: 10.1063/1.4978644  0.407
2017 Cheng T, Merinov BV, Morozov S, Goddard WA. Quantum Mechanics Reactive Dynamics Study of Solid Li-Electrode/Li6PS5Cl-Electrolyte Interface Acs Energy Letters. 2: 1454-1459. DOI: 10.1021/Acsenergylett.7B00319  0.357
2017 Munz D, Webster-Gardiner M, Fu R, Strassner T, Goddard WA, Gunnoe TB. Correction to Proton or Metal? The H/D Exchange of Arenes in Acidic Solvents Acs Catalysis. 7: 6990-6990. DOI: 10.1021/Acscatal.7B02947  0.752
2017 Liu W, Cheng M, Nielsen RJ, Goddard WA, Groves JT. Probing the C–O Bond-Formation Step in Metalloporphyrin-Catalyzed C–H Oxygenation Reactions Acs Catalysis. 7: 4182-4188. DOI: 10.1021/Acscatal.7B00655  0.639
2017 Ly Q, Merinov BV, Xiao H, Goddard WA, Yu TH. The Oxygen Reduction Reaction on Graphene from Quantum Mechanics: Comparing Armchair and Zigzag Carbon Edges The Journal of Physical Chemistry C. 121: 24408-24417. DOI: 10.1021/Acs.Jpcc.7B07405  0.505
2017 An Q, Goddard WA. Ductility in Crystalline Boron Subphosphide (B12P2) for Large Strain Indentation The Journal of Physical Chemistry C. 121: 16644-16649. DOI: 10.1021/Acs.Jpcc.7B05429  0.42
2017 An Q, Goddard WA. Improved Ductility of B12 Icosahedra-based Superhard Materials through Icosahedral Slip The Journal of Physical Chemistry C. 121: 11831-11838. DOI: 10.1021/Acs.Jpcc.7B01761  0.417
2017 Trzaskowski B, Goddard W, Grela K. Faster initiating olefin metathesis catalysts from introducing double bonds into cyclopropyl, cyclobutyl and cyclopentyl derivatives of Hoveyda-Grubbs precatalysts Molecular Catalysis. 433: 313-320. DOI: 10.1016/J.Mcat.2016.12.018  0.352
2017 Fan Z, Xiao H, Wang Y, Zhao Z, Lin Z, Cheng H, Lee S, Wang G, Feng Z, Goddard WA, Huang Y, Duan X. Layer-by-Layer Degradation of Methylammonium Lead Tri-iodide Perovskite Microplates Joule. 1: 548-562. DOI: 10.1016/J.Joule.2017.08.005  0.479
2016 Xiao H, Cheng T, Goddard WA. Atomistic Mechanisms Underlying Selectivities in C1 and C2 Products from Electrochemical Reduction of CO on Cu(111). Journal of the American Chemical Society. PMID 28001061 DOI: 10.1021/Jacs.6B06846  0.487
2016 Fan X, Liu Y, Peng Z, Zhang Z, Zhou H, Zhang X, Yakobson BI, Goddard WA, Guo X, Hauge RH, Tour JM. Atomic H-Induced Mo2C Hybrid as an Active and Stable Bifunctional Electrocatalyst. Acs Nano. PMID 27989107 DOI: 10.1021/Acsnano.6B06089  0.335
2016 An Q, Goddard WA, Xie KY, Sim GD, Hemker KJ, Munhollon T, Toksoy MF, Haber RA. Superstrength through Nanotwinning. Nano Letters. 16: 7573-7579. PMID 27960511 DOI: 10.1021/Acs.Nanolett.6B03414  0.434
2016 Liu Y, Xiao H, Goddard WA. Schottky-Barrier-Free Contacts with Two-Dimensional Semiconductors by Surface-Engineered MXenes. Journal of the American Chemical Society. 138: 15853-15856. PMID 27960324 DOI: 10.1021/Jacs.6B10834  0.503
2016 Ping Y, Nielsen RJ, Goddard WA. The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface. Journal of the American Chemical Society. PMID 27936679 DOI: 10.1021/Jacs.6B07557  0.65
2016 Xie KY, An Q, Sato T, Breen AJ, Ringer SP, Goddard WA, Cairney JM, Hemker KJ. Breaking the icosahedra in boron carbide. Proceedings of the National Academy of Sciences of the United States of America. 113: 12012-12016. PMID 27790982 DOI: 10.1073/Pnas.1607980113  0.47
2016 Cheng T, Xiao H, Goddard WA. Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298K from Quantum Mechanics Free Energy Calculations with Explicit Water. Journal of the American Chemical Society. PMID 27726392 DOI: 10.1021/Jacs.6B08534  0.519
2016 An Q, Reddy KM, Xie KY, Hemker KJ, Goddard WA. New Ground-State Crystal Structure of Elemental Boron. Physical Review Letters. 117: 085501. PMID 27588864 DOI: 10.1103/Physrevlett.117.085501  0.429
2016 Dong SS, Goddard WA, Abrol R. Conformational and Thermodynamic Landscape of GPCR Activation from Theory and Computation. Biophysical Journal. 110: 2618-2629. PMID 27332120 DOI: 10.1016/J.Bpj.2016.04.028  0.755
2016 An Q, Samwer K, Demetriou MD, Floyd MC, Duggins DO, Johnson WL, Goddard WA. How the toughness in metallic glasses depends on topological and chemical heterogeneity. Proceedings of the National Academy of Sciences of the United States of America. PMID 27307438 DOI: 10.1073/Pnas.1607506113  0.558
2016 Quintana LM, Johnson SI, Corona SL, Villatoro W, Goddard WA, Takase MK, VanderVelde DG, Winkler JR, Gray HB, Blakemore JD. Proton-hydride tautomerism in hydrogen evolution catalysis. Proceedings of the National Academy of Sciences of the United States of America. PMID 27222576 DOI: 10.1073/Pnas.1606018113  0.434
2016 Wang Y, Frasconi M, Liu WG, Sun J, Wu Y, Nassar MS, Botros YY, Goddard WA, Wasielewski MR, Stoddart JF. Oligorotaxane Radicals under Orders. Acs Central Science. 2: 89-98. PMID 27163033 DOI: 10.1021/Acscentsci.5B00377  0.307
2016 Jiang S, Fang Y, Li R, Xiao H, Crowley J, Wang C, White TJ, Goddard WA, Wang Z, Baikie T, Fang J. Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite. Angewandte Chemie (International Ed. in English). PMID 27101324 DOI: 10.1002/Anie.201601788  0.393
2016 Cvicek V, Goddard WA, Abrol R. Structure-Based Sequence Alignment of the Transmembrane Domains of All Human GPCRs: Phylogenetic, Structural and Functional Implications. Plos Computational Biology. 12: e1004805. PMID 27028541 DOI: 10.1371/Journal.Pcbi.1004805  0.764
2016 Fu R, Goddard WA, Cheng M, Nielsen RJ. Computational Design of a Pincer Phosphinito Vanadium ((OPO)V) Propane Monoxygenation Homogeneous Catalyst Based on the Reduction-Coupled Oxo Activation (ROA) Mechanism Acs Catalysis. 7: 356-364. DOI: 10.1021/Acscatal.6B02781  0.789
2016 Johnson SI, Nielsen RJ, Goddard WA. Selectivity for HCO2– over H2 in the Electrochemical Catalytic Reduction of CO2 by (POCOP)IrH2 Acs Catalysis. 6: 6362-6371. DOI: 10.1021/Acscatal.6B01755  0.641
2016 Fuller JT, Butler S, Devarajan D, Jacobs A, Hashiguchi BG, Konnick MM, Goddard WA, Gonzales J, Periana RA, Ess DH. Catalytic Mechanism and Efficiency of Methane Oxidation by Hg(II) in Sulfuric Acid and Comparison to Radical Initiated Conditions Acs Catalysis. 6: 4312-4322. DOI: 10.1021/Acscatal.6B00226  0.796
2016 O’Reilly ME, Johnson SI, Nielsen RJ, Goddard WA, Gunnoe TB. Transition-Metal-Mediated Nucleophilic Aromatic Substitution with Acids Organometallics. 35: 2053-2056. DOI: 10.1021/Acs.Organomet.6B00285  0.629
2016 Faglioni F, Merinov BV, Goddard WA. Room-Temperature Lithium Phases from Density Functional Theory The Journal of Physical Chemistry C. 120: 27104-27108. DOI: 10.1021/Acs.Jpcc.6B08168  0.332
2016 Tsai HC, Morozov SI, Yu TH, Merinov BV, Goddard WA. First-Principles Modeling of Ni4M (M = Co, Fe, and Mn) Alloys as Solid Oxide Fuel Cell Anode Catalyst for Methane Reforming Journal of Physical Chemistry C. 120: 207-214. DOI: 10.1021/Acs.Jpcc.5B06847  0.302
2016 Li G, Bajaj S, Aydemir U, Hao S, Xiao H, Goddard WA, Zhai P, Zhang Q, Snyder GJ. P-Type Co Interstitial Defects in Thermoelectric Skutterudite CoSb3 Due to the Breakage of Sb4-Rings Chemistry of Materials. 28: 2172-2179. DOI: 10.1021/Acs.Chemmater.6B00112  0.462
2016 Meng X, Wang L, Liu D, Wen X, Zhu Q, Goddard WA, An Q. Discovery of Fe2P-Type Ti(Zr/Hf)2O6 Photocatalysts toward Water Splitting Chemistry of Materials. 28: 1335-1342. DOI: 10.1021/Acs.Chemmater.5B04256  0.468
2016 Webster-Gardiner MS, Piszel PE, Fu R, McKeown BA, Nielsen RJ, Goddard WA, Gunnoe TB. Electrophilic RhI catalysts for arene H/D exchange in acidic media: Evidence for an electrophilic aromatic substitution mechanism Journal of Molecular Catalysis a: Chemical. DOI: 10.1016/J.Molcata.2016.07.045  0.783
2016 Yu TH, Torres R, Merinov BV, Goddard WA. Elucidating challenges of reactions with correlated reactant and product binding energies on an example of oxygen reduction reaction Journal of Molecular Catalysis a: Chemical. 423: 449-456. DOI: 10.1016/J.Molcata.2016.07.008  0.337
2016 Luo S, Eisler C, Wong TH, Xiao H, Lin CE, Wu TT, Shen CH, Shieh JM, Tsai CC, Liu CW, Atwater HA, Goddard WA, Lee JH, Greer JR. Suppression of surface recombination in CuInSe2 (CIS) thin films via Trioctylphosphine Sulfide (TOP:S) surface passivation Acta Materialia. 106: 171-181. DOI: 10.1016/J.Actamat.2016.01.021  0.459
2016 Li G, An Q, Goddard WA, Hanus R, Zhai P, Zhang Q, Snyder GJ. Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb3 Acta Materialia. 103: 775-780. DOI: 10.1016/J.Actamat.2015.11.021  0.413
2016 Cheng MJ, Goddard WA. The Mechanism of Alkane Selective Oxidation by the M1 Phase of Mo–V–Nb–Te Mixed Metal Oxides: Suggestions for Improved Catalysts Topics in Catalysis. 59: 1506-1517. DOI: 10.1007/S11244-016-0669-9  0.342
2015 Fortunelli A, Goddard WA, Sementa L, Barcaro G, Negreiros FR, Jaramillo-Botero A. The atomistic origin of the extraordinary oxygen reduction activity of Pt3Ni7 fuel cell catalysts Chemical Science. 6: 3915-3925. PMID 29218162 DOI: 10.1039/C5Sc00840A  0.346
2015 Crowley JM, Tahir-Kheli J, Goddard WA. Accurate Ab Initio Quantum Mechanics Simulations of Bi2Se3 and Bi2Te3 Topological Insulator Surfaces. The Journal of Physical Chemistry Letters. 6: 3792-6. PMID 26722872 DOI: 10.1021/Acs.Jpclett.5B01586  0.315
2015 Bajaj S, Haverty MG, Arróyave R, Goddard WA, Shankar S. Correction: Phase stability in nanoscale material systems: extension from bulk phase diagrams. Nanoscale. PMID 26584203 DOI: 10.1039/C5Nr90199E  0.491
2015 Cheng T, Xiao H, Goddard WA. Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0. The Journal of Physical Chemistry Letters. 4767-4773. PMID 26562750 DOI: 10.1021/Acs.Jpclett.5B02247  0.509
2015 Xie KY, An Q, Toksoy MF, McCauley JW, Haber RA, Goddard WA, Hemker KJ. Atomic-Level Understanding of "Asymmetric Twins" in Boron Carbide. Physical Review Letters. 115: 175501. PMID 26551123 DOI: 10.1103/Physrevlett.115.175501  0.442
2015 Aryanfar A, Cheng T, Colussi AJ, Merinov BV, Goddard WA, Hoffmann MR. Annealing kinetics of electrodeposited lithium dendrites. The Journal of Chemical Physics. 143: 134701. PMID 26450322 DOI: 10.1063/1.4930014  0.79
2015 Cheng MJ, Goddard WA. In Silico Design of Highly Selective Mo-V-Te-Nb-O Mixed Metal Oxide Catalysts for Ammoxidation and Oxidative Dehydrogenation of Propane and Ethane. Journal of the American Chemical Society. 137: 13224-7. PMID 26423704 DOI: 10.1021/Jacs.5B07073  0.322
2015 Chen DZ, Shi CY, An Q, Zeng Q, Mao WL, Goddard WA, Greer JR. Fractal atomic-level percolation in metallic glasses. Science (New York, N.Y.). 349: 1306-10. PMID 26383945 DOI: 10.1126/Science.Aab1233  0.452
2015 An Q, Goddard WA. Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility. Physical Review Letters. 115: 105501. PMID 26382683 DOI: 10.1103/Physrevlett.115.105501  0.442
2015 Teo RD, Dong SS, Gross Z, Gray HB, Goddard WA. Computational predictions of corroles as a class of Hsp90 inhibitors. Molecular Biosystems. PMID 26252737 DOI: 10.1039/C5Mb00352K  0.75
2015 Jeong HM, Choi KM, Cheng T, Lee DK, Zhou R, Ock IW, Milliron DJ, Goddard WA, Kang JK. Rescaling of metal oxide nanocrystals for energy storage having high capacitance and energy density with robust cycle life. Proceedings of the National Academy of Sciences of the United States of America. 112: 7914-9. PMID 26080421 DOI: 10.1073/Pnas.1503546112  0.533
2015 Bajaj S, Haverty MG, Arróyave R, Goddard WA, Shankar S. Phase stability in nanoscale material systems: extension from bulk phase diagrams. Nanoscale. 7: 9868-77. PMID 25965301 DOI: 10.1039/C5Nr01535A  0.461
2015 Naserifar S, Goddard WA, Tsotsis TT, Sahimi M. First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films. The Journal of Chemical Physics. 142: 174703. PMID 25956112 DOI: 10.1063/1.4919797  0.321
2015 Huang Y, Nielsen RJ, Goddard WA, Soriaga MP. The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS2. Journal of the American Chemical Society. 137: 6692-8. PMID 25941943 DOI: 10.1021/Jacs.5B03329  0.67
2015 Jeon K, Lee N, Bae S, Goddard WA, Kim H, Lee W. Theoretical and experimental studies of the dechlorination mechanism of carbon tetrachloride on a vivianite ferrous phosphate surface. The Journal of Physical Chemistry. A. 119: 5714-22. PMID 25924055 DOI: 10.1021/Acs.Jpca.5B01885  0.644
2015 Ping Y, Goddard WA, Galli GA. Energetics and Solvation Effects at the Photoanode/Catalyst Interface: Ohmic Contact versus Schottky Barrier. Journal of the American Chemical Society. 137: 5264-7. PMID 25867053 DOI: 10.1021/Jacs.5B00798  0.513
2015 Mendoza-Cortes JL, An Q, Goddard WA, Ye C, Zybin S. Prediction of the crystal packing of di-tetrazine-tetroxide (DTTO) energetic material. Journal of Computational Chemistry. PMID 25788128 DOI: 10.1002/Jcc.23893  0.444
2015 Dong SS, Abrol R, Goddard WA. The predicted ensemble of low-energy conformations of human somatostatin receptor subtype 5 and the binding of antagonists. Chemmedchem. 10: 650-61. PMID 25772628 DOI: 10.1002/Cmdc.201500023  0.749
2015 Aryanfar A, Brooks DJ, Colussi AJ, Merinov BV, Goddard WA, Hoffmann MR. Thermal relaxation of lithium dendrites. Physical Chemistry Chemical Physics : Pccp. 17: 8000-5. PMID 25721308 DOI: 10.1039/C4Cp05786D  0.787
2015 Fortunelli A, Goddard WA, Sementa L, Barcaro G. Optimizing the oxygen evolution reaction for electrochemical water oxidation by tuning solvent properties. Nanoscale. 7: 4514-21. PMID 25682836 DOI: 10.1039/C4Nr07277D  0.321
2015 Sundararaman R, Goddard WA. The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model. The Journal of Chemical Physics. 142: 064107. PMID 25681887 DOI: 10.1063/1.4907731  0.328
2015 Fu R, O'Reilly ME, Nielsen RJ, Goddard WA, Gunnoe TB. Rhodium bis(quinolinyl)benzene complexes for methane activation and functionalization. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 1286-93. PMID 25418788 DOI: 10.1002/Chem.201405460  0.784
2015 Aryanfar A, Cheng T, Merinov BV, Goddard WA, Colussi AJ, Hoffmann MR. Lithium Dendrite Inhibition on Post-Charge Anode Surface: The Kinetics Role Mrs Proceedings. 1774: 31-39. DOI: 10.1557/Opl.2015.745  0.765
2015 Chen DZ, Gu XW, An Q, Goddard WA, Greer JR. Ductility and work hardening in nano-sized metallic glasses Applied Physics Letters. 106. DOI: 10.1063/1.4907773  0.334
2015 Naserifar S, Zybin S, Ye CC, Goddard WA. Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modeling Journal of Materials Chemistry A. 4: 1264-1276. DOI: 10.1039/C5Ta06426K  0.336
2015 Ye CC, An Q, Cheng T, Zybin S, Naserifar S, Ju XH, Goddard WA. Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials Journal of Materials Chemistry A. 3: 12044-12050. DOI: 10.1039/C5Ta02486B  0.496
2015 Ye CC, An Q, Goddard WA, Cheng T, Liu WG, Zybin SV, Ju XH. Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: Implications for a promising energetic material Journal of Materials Chemistry A. 3: 1972-1978. DOI: 10.1039/C4Ta05676K  0.445
2015 Webster-Gardiner MS, Fu R, Fortman GC, Nielsen RJ, Gunnoe TB, Goddard WA. Arene C-H activation using Rh(I) catalysts supported by bidentate nitrogen chelates Catalysis Science and Technology. 5: 96-100. DOI: 10.1039/C4Cy00972J  0.779
2015 An Q, Jaramillo-Botero A, Liu W, Goddard WA. Reaction Pathways of GaN (0001) Growth from Trimethylgallium and Ammonia versus Triethylgallium and Hydrazine Using First Principle Calculations The Journal of Physical Chemistry C. 119: 4095-4103. DOI: 10.1021/Jp5116405  0.47
2015 An Q, Cheng T, Goddard WA, Zybin SV. Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5′-bis(tetrazole)-1,1′-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations The Journal of Physical Chemistry C. 119: 2196-2207. DOI: 10.1021/Jp510951S  0.467
2015 Ye C, An Q, Goddard WA, Cheng T, Zybin S, Ju X. Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations Journal of Physical Chemistry C. 150123143703008. DOI: 10.1021/Jp510328D  0.468
2015 Huang Y, Nielsen RJ, Goddard WA, Soriaga MP. The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS2 Journal of the American Chemical Society. 137: 6692-6698. DOI: 10.1021/jacs.5b03329  0.59
2015 Lam YC, Nielsen RJ, Gray HB, Goddard WA. A Mn Bipyrimidine Catalyst Predicted to Reduce CO2 at Lower Overpotential Acs Catalysis. 5: 2521-2528. DOI: 10.1021/Cs501963V  0.662
2015 Munz D, Webster-Gardiner M, Fu R, Strassner T, Goddard WA, Gunnoe TB. Proton or metal? The H/D exchange of arenes in acidic solvents Acs Catalysis. 5: 769-775. DOI: 10.1021/Cs501620F  0.766
2015 Tsai H, Hsieh Y, Yu TH, Lee Y, Wu Y, Merinov BV, Wu P, Chen S, Adzic RR, Goddard WA. DFT Study of Oxygen Reduction Reaction on Os/Pt Core–Shell Catalysts Validated by Electrochemical Experiment Acs Catalysis. 5: 1568-1580. DOI: 10.1021/Cs501020A  0.311
2015 An Q, Goddard WA. Boron suboxide and boron subphosphide crystals: Hard ceramics that shear without brittle failure Chemistry of Materials. 27: 2855-2860. DOI: 10.1021/Cm5046918  0.431
2015 Zhou M, Johnson SI, Gao Y, Emge TJ, Nielsen RJ, Goddard WA, Goldman AS. Activation and Oxidation of Mesitylene C-H Bonds by (Phebox)Iridium(III) Complexes Organometallics. 34: 2879-2888. DOI: 10.1021/Acs.Organomet.5B00200  0.624
2015 Tang B, An Q, Goddard WA. Improved Ductility of Boron Carbide by Microalloying with Boron Suboxide Journal of Physical Chemistry C. 119: 24649-24656. DOI: 10.1021/Acs.Jpcc.5B08086  0.426
2015 Pudar S, Goddard WA. Reaction Mechanism for Ammonia Activation in the Selective Ammoxidation of Propene on Bismuth Molybdates The Journal of Physical Chemistry C. 119: 27370-27381. DOI: 10.1021/Acs.Jpcc.5B06224  0.356
2015 Ping Y, Galli G, Goddard WA. Electronic structure of IrO2: The role of the metal d orbitals Journal of Physical Chemistry C. 119: 11570-11577. DOI: 10.1021/Acs.Jpcc.5B00861  0.515
2015 Li G, An Q, Li W, Goddard WA, Zhai P, Zhang Q, Snyder GJ. Brittle Failure Mechanism in Thermoelectric Skutterudite CoSb3 Chemistry of Materials. 27: 6329-6336. DOI: 10.1021/Acs.Chemmater.5B02268  0.441
2015 Xiao H, Jaramillo-Botero A, Theofanis PL, Goddard WA. Non-adiabatic dynamics modeling framework for materials in extreme conditions Mechanics of Materials. 90: 243-252. DOI: 10.1016/J.Mechmat.2015.02.008  0.789
2015 Bajaj S, Pomrehn GS, Doak JW, Gierlotka W, Wu HJ, Chen SW, Wolverton C, Goddard WA, Jeffrey Snyder G. Ab initio study of intrinsic point defects in PbTe: An insight into phase stability Acta Materialia. 92: 72-80. DOI: 10.1016/J.Actamat.2015.03.034  0.301
2014 Jaramillo-Botero A, Naserifar S, Goddard WA. General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide. Journal of Chemical Theory and Computation. 10: 1426-39. PMID 26580361 DOI: 10.1021/Ct5001044  0.3
2014 An Q, Goddard WA. Microalloying Boron Carbide with Silicon to Achieve Dramatically Improved Ductility. The Journal of Physical Chemistry Letters. 5: 4169-74. PMID 26278950 DOI: 10.1021/Jz5022697  0.406
2014 An Q, Xiao H, Goddard WA, Meng X. Stability of NNO and NPO Nanotube Crystals. The Journal of Physical Chemistry Letters. 5: 485-9. PMID 26276596 DOI: 10.1021/Jz402682Y  0.593
2014 An Q, Cheng MJ, Goddard WA, Jaramillo-Botero A. CCl Radicals As a Carbon Source for Diamond Thin Film Deposition. The Journal of Physical Chemistry Letters. 5: 481-4. PMID 26276595 DOI: 10.1021/Jz402527Y  0.462
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  0.674
2014 Katz G, Zybin S, Goddard WA, Zeiri Y, Kosloff R. Direct MD Simulations of Terahertz Absorption and 2D Spectroscopy Applied to Explosive Crystals. The Journal of Physical Chemistry Letters. 5: 772-6. PMID 26274066 DOI: 10.1021/Jz402801M  0.58
2014 Jeon J, Park YC, Han SS, Goddard WA, Lee YS, Kim H. Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells. The Journal of Physical Chemistry Letters. 5: 4285-90. PMID 26273975 DOI: 10.1021/Jz502197B  0.616
2014 Aryanfar A, Brooks D, Merinov BV, Goddard WA, Colussi AJ, Hoffmann MR. Dynamics of Lithium Dendrite Growth and Inhibition: Pulse Charging Experiments and Monte Carlo Calculations. The Journal of Physical Chemistry Letters. 5: 1721-6. PMID 26270373 DOI: 10.1021/Jz500207A  0.771
2014 Shaffer DW, Johnson SI, Rheingold AL, Ziller JW, Goddard WA, Nielsen RJ, Yang JY. Reactivity of a series of isostructural cobalt pincer complexes with CO2, CO, and H(+). Inorganic Chemistry. 53: 13031-41. PMID 25470690 DOI: 10.1021/Ic5021725  0.613
2014 O'Reilly ME, Fu R, Nielsen RJ, Sabat M, Goddard WA, Gunnoe TB. Long-range C-H bond activation by Rh(III)-carboxylates. Journal of the American Chemical Society. 136: 14690-3. PMID 25303016 DOI: 10.1021/Ja508367M  0.782
2014 Zhou T, Liu L, Goddard WA, Zybin SV, Huang F. ReaxFF reactive molecular dynamics on silicon pentaerythritol tetranitrate crystal validates the mechanism for the colossal sensitivity. Physical Chemistry Chemical Physics : Pccp. 16: 23779-91. PMID 25272955 DOI: 10.1039/C4Cp03781B  0.326
2014 Cheng C, McGonigal PR, Liu WG, Li H, Vermeulen NA, Ke C, Frasconi M, Stern CL, Goddard WA, Stoddart JF. Energetically demanding transport in a supramolecular assembly. Journal of the American Chemical Society. 136: 14702-5. PMID 25254970 DOI: 10.1021/Ja508615F  0.31
2014 Kanady JS, Lin PH, Carsch KM, Nielsen RJ, Takase MK, Goddard WA, Agapie T. Toward models for the full oxygen-evolving complex of photosystem II by ligand coordination to lower the symmetry of the Mn3CaO4 cubane: demonstration that electronic effects facilitate binding of a fifth metal. Journal of the American Chemical Society. 136: 14373-6. PMID 25241826 DOI: 10.1021/Ja508160X  0.632
2014 An Q, Goddard WA, Cheng T. Atomistic explanation of shear-induced amorphous band formation in boron carbide. Physical Review Letters. 113: 095501. PMID 25215991 DOI: 10.1103/Physrevlett.113.095501  0.457
2014 Xiao H, Goddard WA. Predicted roles of defects on band offsets and energetics at CIGS (Cu(In,Ga)Se₂/CdS) solar cell interfaces and implications for improving performance. The Journal of Chemical Physics. 141: 094701. PMID 25194380 DOI: 10.1063/1.4893985  0.462
2014 Cheng MJ, Nielsen RJ, Goddard WA. A homolytic oxy-functionalization mechanism: intermolecular hydrocarbyl migration from M-R to vanadate oxo. Chemical Communications (Cambridge, England). 50: 10994-6. PMID 25096926 DOI: 10.1039/C4Cc03067B  0.636
2014 Lim HK, Shin H, Goddard WA, Hwang YJ, Min BK, Kim H. Embedding covalency into metal catalysts for efficient electrochemical conversion of CO2. Journal of the American Chemical Society. 136: 11355-61. PMID 25061918 DOI: 10.1021/Ja503782W  0.774
2014 Frasconi M, Kikuchi T, Cao D, Wu Y, Liu WG, Dyar SM, Barin G, Sarjeant AA, Stern CL, Carmieli R, Wang C, Wasielewski MR, Goddard WA, Stoddart JF. Mechanical bonds and topological effects in radical dimer stabilization. Journal of the American Chemical Society. 136: 11011-26. PMID 25010890 DOI: 10.1021/Ja504662A  0.301
2014 Cheng T, Jaramillo-Botero A, Goddard WA, Sun H. Adaptive accelerated ReaxFF reactive dynamics with validation from simulating hydrogen combustion. Journal of the American Chemical Society. 136: 9434-42. PMID 24885152 DOI: 10.1021/Ja5037258  0.356
2014 Fortunelli A, Goddard WA, Sha Y, Yu TH, Sementa L, Barcaro G, Andreussi O. Dramatic increase in the oxygen reduction reaction for platinum cathodes from tuning the solvent dielectric constant. Angewandte Chemie (International Ed. in English). 53: 6669-72. PMID 24828005 DOI: 10.1002/Anie.201403264  0.363
2014 Pascal TA, Goddard WA. Interfacial thermodynamics of water and six other liquid solvents. The Journal of Physical Chemistry. B. 118: 5943-56. PMID 24820859 DOI: 10.1021/Jp410861H  0.332
2014 Zhou Y, Yang J, Su H, Zeng J, Jiang SP, Goddard WA. Insight into proton transfer in phosphotungstic acid functionalized mesoporous silica-based proton exchange membrane fuel cells. Journal of the American Chemical Society. 136: 4954-64. PMID 24628538 DOI: 10.1021/Ja411268Q  0.496
2014 Sberegaeva AV, Liu WG, Nielsen RJ, Goddard WA, Vedernikov AN. Mechanistic study of the oxidation of a methyl platinum(II) complex with O(2) in water: Pt(II)Me-to-Pt(IV)Me and Pt(II)Me-to-Pt(IV)Me(2) reactivity. Journal of the American Chemical Society. 136: 4761-8. PMID 24597998 DOI: 10.1021/Ja501213W  0.62
2014 Furman D, Kosloff R, Dubnikova F, Zybin SV, Goddard WA, Rom N, Hirshberg B, Zeiri Y. Decomposition of condensed phase energetic materials: interplay between uni- and bimolecular mechanisms. Journal of the American Chemical Society. 136: 4192-200. PMID 24495109 DOI: 10.1021/Ja410020F  0.756
2014 Liu WG, Sberegaeva AV, Nielsen RJ, Goddard WA, Vedernikov AN. Mechanism of O2 activation and methanol production by (di(2-pyridyl)methanesulfonate)Pt(II)Me(OH(n))((2-n)-) complex from theory with validation from experiment. Journal of the American Chemical Society. 136: 2335-41. PMID 24450361 DOI: 10.1021/Ja409036C  0.624
2014 Cheng MJ, Fu R, Goddard WA. Design and validation of non-metal oxo complexes for C-H activation. Chemical Communications (Cambridge, England). 50: 1748-50. PMID 24396858 DOI: 10.1039/C3Cc47502F  0.777
2014 Cai Y, Zhao FP, An Q, Wu HA, Goddard WA, Luo SN. Shock response of single crystal and nanocrystalline pentaerythritol tetranitrate: Implications to hotspot formation in energetic materials. The Journal of Chemical Physics. 139: 164704. PMID 24182061 DOI: 10.1063/1.4825400  0.344
2014 Aryanfar A, Brooks D, Merinov BV, Goddard WA, Colussi AJ, Hoffmann MR. Dynamics of lithium dendrite growth and inhibition: Pulse charging experiments and monte carlo calculations Journal of Physical Chemistry Letters. 5: 1721-1726. DOI: 10.1021/jz500207a  0.718
2014 Katz G, Zybin S, Goddard WA, Zeiri Y, Kosloff R. Direct MD simulations of terahertz absorption and 2D spectroscopy applied to explosive crystals Journal of Physical Chemistry Letters. 5: 772-776. DOI: 10.1021/jz402801m  0.508
2014 An Q, Liu W, Goddard WA, Cheng T, Zybin SV, Xiao H. Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics The Journal of Physical Chemistry C. 118: 27175-27181. DOI: 10.1021/Jp509582X  0.611
2014 Guo D, An Q, Goddard WA, Zybin SV, Huang F. Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity The Journal of Physical Chemistry C. 118: 30202-30208. DOI: 10.1021/Jp5093527  0.45
2014 Eom T, Lim H, Goddard WA, Kim H. First-Principles Study of Iron Oxide Polytypes: Comparison of GGA+Uand Hybrid Functional Method The Journal of Physical Chemistry C. 119: 556-562. DOI: 10.1021/Jp508096B  0.618
2014 An Q, Goddard WA, Zybin SV, Luo S. Inhibition of Hotspot Formation in Polymer Bonded Explosives Using an Interface Matching Low Density Polymer Coating at the Polymer–Explosive Interface The Journal of Physical Chemistry C. 118: 19918-19928. DOI: 10.1021/Jp506501R  0.445
2014 Cheng T, Jaramillo-Botero A, Goddard WA, Sun H. Correction to Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion Journal of the American Chemical Society. 136: 13467-13467. DOI: 10.1021/Ja507045Z  0.312
2014 Fu R, Nielsen RJ, Goddard WA, Fortman GC, Gunnoe TB. DFT virtual screening identifies rhodium-amidinate complexes as potential homogeneous catalysts for methane-to-methanol oxidation Acs Catalysis. 4: 4455-4465. DOI: 10.1021/Cs5005322  0.795
2014 An Q, Goddard WA, Xiao H, Cheng T. Deformation Induced Solid–Solid Phase Transitions in Gamma Boron Chemistry of Materials. 26: 4289-4298. DOI: 10.1021/Cm5020114  0.558
2014 Pan H, Meng X, An Q, Wen X, Qin G, Goddard WA. The relation of mechanical properties and local structures in bulk Mg 54 (Cu 1− x Ag x ) 35 Y 11 metallic glasses: Ab initio molecular dynamics simulations Computational Materials Science. 92: 313-317. DOI: 10.1016/J.Commatsci.2014.05.066  0.463
2014 Dong SS, Abrol R, Goddard WA. Computational Prediction of the Class a GPCR Active State Conformations Biophysical Journal. 106: 308a. DOI: 10.1016/J.Bpj.2013.11.1786  0.741
2014 Cheng M, Goddard WA, Fu R. The Reduction-Coupled Oxo Activation (ROA) Mechanism Responsible for the Catalytic Selective Activation and Functionalization of n-Butane to Maleic Anhydride by Vanadium Phosphate Oxide Topics in Catalysis. 57: 1171-1187. DOI: 10.1007/S11244-014-0284-6  0.785
2013 Colussi AJ, Enami S, Yabushita A, Hoffmann MR, Liu WG, Mishra H, Goddard WA. Tropospheric aerosol as a reactive intermediate. Faraday Discussions. 165: 407-20. PMID 24601015 DOI: 10.1039/C3Fd00040K  0.76
2013 Li H, Cheng C, McGonigal PR, Fahrenbach AC, Frasconi M, Liu WG, Zhu Z, Zhao Y, Ke C, Lei J, Young RM, Dyar SM, Co DT, Yang YW, Botros YY, ... Goddard WA, et al. Relative unidirectional translation in an artificial molecular assembly fueled by light. Journal of the American Chemical Society. 135: 18609-20. PMID 24171644 DOI: 10.1021/Ja4094204  0.31
2013 Chen DZ, Jang D, Guan KM, An Q, Goddard WA, Greer JR. Nanometallic glasses: size reduction brings ductility, surface state drives its extent. Nano Letters. 13: 4462-8. PMID 23978318 DOI: 10.1021/Nl402384R  0.443
2013 Mironov OA, Bischof SM, Konnick MM, Hashiguchi BG, Ziatdinov VR, Goddard WA, Ahlquist M, Periana RA. Using reduced catalysts for oxidation reactions: mechanistic studies of the "Periana-Catalytica" system for CH4 oxidation. Journal of the American Chemical Society. 135: 14644-58. PMID 23927450 DOI: 10.1021/Ja404895Z  0.607
2013 Lim HK, Lim HD, Park KY, Seo DH, Gwon H, Hong J, Goddard WA, Kim H, Kang K. Toward a lithium-"air" battery: the effect of CO2 on the chemistry of a lithium-oxygen cell. Journal of the American Chemical Society. 135: 9733-42. PMID 23758262 DOI: 10.1021/Ja4016765  0.777
2013 Meng X, Xiao H, Wen X, Goddard WA, Li S, Qin G. Dependence on the structure and surface polarity of ZnS photocatalytic activities of water splitting: first-principles calculations. Physical Chemistry Chemical Physics : Pccp. 15: 9531-9. PMID 23674155 DOI: 10.1039/C3Cp50330E  0.513
2013 Jang MS, Kim H, Son YW, Atwater HA, Goddard WA. Graphene field effect transistor without an energy gap. Proceedings of the National Academy of Sciences of the United States of America. 110: 8786-9. PMID 23671093 DOI: 10.1073/Pnas.1305416110  0.599
2013 Xiao H, An Q, Goddard WA, Liu WG, Zybin SV. Formation of the -N(NO)N(NO)- polymer at high pressure and stabilization at ambient conditions. Proceedings of the National Academy of Sciences of the United States of America. 110: 5321-5. PMID 23503849 DOI: 10.1073/Pnas.1222890110  0.579
2013 Cheng MJ, Goddard WA. The critical role of phosphate in vanadium phosphate oxide for the catalytic activation and functionalization of n-butane to maleic anhydride. Journal of the American Chemical Society. 135: 4600-3. PMID 23432331 DOI: 10.1021/Ja3115746  0.308
2013 Jeon J, Goddard WA, Kim H. Inner-sphere electron-transfer single iodide mechanism for dye regeneration in dye-sensitized solar cells. Journal of the American Chemical Society. 135: 2431-4. PMID 23384053 DOI: 10.1021/Ja311714A  0.622
2013 Barnes JC, Fahrenbach AC, Cao D, Dyar SM, Frasconi M, Giesener MA, Benítez D, Tkatchouk E, Chernyashevskyy O, Shin WH, Li H, Sampath S, Stern CL, Sarjeant AA, Hartlieb KJ, ... ... Goddard WA, et al. A radically configurable six-state compound. Science (New York, N.Y.). 339: 429-33. PMID 23349286 DOI: 10.1126/Science.1228429  0.581
2013 Shin H, Pascal TA, Goddard WA, Kim H. Scaled effective solvent method for predicting the equilibrium ensemble of structures with analysis of thermodynamic properties of amorphous polyethylene glycol-water mixtures. The Journal of Physical Chemistry. B. 117: 916-27. PMID 23256665 DOI: 10.1021/Jp310422Q  0.786
2013 Kanady JS, Mendoza-Cortes JL, Tsui EY, Nielsen RJ, Goddard WA, Agapie T. Oxygen atom transfer and oxidative water incorporation in cuboidal Mn3MO(n) complexes based on synthetic, isotopic labeling, and computational studies. Journal of the American Chemical Society. 135: 1073-82. PMID 23241061 DOI: 10.1021/Ja310022P  0.635
2013 Zhao FP, An Q, Li B, Wu HA, Goddard WA, Luo SN. Shock response of a model structured nanofoam of Cu Journal of Applied Physics. 113: 063516. DOI: 10.1063/1.4791758  0.433
2013 Colussi AJ, Enami S, Yabushita A, Hoffmann MR, Liu WG, Mishra H, Goddard WA. Tropospheric aerosol as a reactive intermediate Faraday Discussions. 165: 407-420. DOI: 10.1039/c3fd00040k  0.526
2013 Yu TH, Hofmann T, Sha Y, Merinov BV, Myers DJ, Heske C, Goddard WA. Finding correlations of the oxygen reduction reaction activity of transition metal catalysts with parameters obtained from quantum mechanics Journal of Physical Chemistry C. 117: 26598-26607. DOI: 10.1021/Jp4071554  0.338
2013 Rom N, Hirshberg B, Zeiri Y, Furman D, Zybin SV, Goddard WA, Kosloff R. First-principles-based reaction kinetics for decomposition of hot, dense liquid TNT from ReaxFF multiscale reactive dynamics simulations Journal of Physical Chemistry C. 117: 21043-21054. DOI: 10.1021/Jp404907B  0.762
2013 An Q, Goddard WA, Zybin SV, Jaramillo-Botero A, Zhou T. Highly Shocked Polymer Bonded Explosives at a Nonplanar Interface: Hot-Spot Formation Leading to Detonation The Journal of Physical Chemistry C. 117: 26551-26561. DOI: 10.1021/Jp404753V  0.433
2013 Hofmann T, Yu TH, Folse M, Weinhardt L, Bär M, Zhang Y, Merinov BV, Myers DJ, Goddard WA, Heske C. Reply to "comment on 'using photoelectron spectroscopy and quantum mechanics to determine D-band energies of metals for catalytic applications'" Journal of Physical Chemistry C. 117: 6916-6917. DOI: 10.1021/Jp401620E  0.315
2013 Naserifar S, Liu L, Goddard WA, Tsotsis TT, Sahimi M. Toward a process-based molecular model of SiC membranes. 1. development of a reactive force field Journal of Physical Chemistry C. 117: 3308-3319. DOI: 10.1021/Jp3078002  0.327
2013 Naserifar S, Goddard WA, Liu L, Tsotsis TT, Sahimi M. Toward a process-based molecular model of sic membranes. 2. Reactive dynamics simulation of the pyrolysis of polymer precursor to form amorphous SiC Journal of Physical Chemistry C. 117: 3320-3329. DOI: 10.1021/Jp307799P  0.322
2013 Jaramillo-Botero A, An Q, Theofanis PL, Goddard WA. Large-scale molecular simulations of hypervelocity impact of materials Procedia Engineering. 58: 167-176. DOI: 10.1016/J.Proeng.2013.05.020  0.79
2013 Merinov BV, Goddard WA. Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide – Polymer electrolyte for application in electrochemical devices Journal of Membrane Science. 431: 79-85. DOI: 10.1016/J.Memsci.2012.12.010  0.302
2013 Nair NG, Mendoza-Cortes JL, Abrol R, Goddard WA, Reddy VP. 1,3-Sigmatropic fluorine migration to boron in McLafferty type of rearrangements: Observation of tetrafluorobenzyne radical cation and trifluorobenzyne cation by CID-mass spectrometry Journal of Organometallic Chemistry. 747: 133-139. DOI: 10.1016/J.Jorganchem.2013.06.006  0.312
2013 Wang Y, Sessions AL, Nielsen RJ, Goddard WA. Equilibrium 2H/1H fractionation in organic molecules: III. Cyclic ketones and hydrocarbons Geochimica Et Cosmochimica Acta. 107: 82-95. DOI: 10.1016/J.Gca.2013.01.001  0.621
2013 Liu WG, Wang S, Dasgupta S, Thynell ST, Goddard WA, Zybin S, Yetter RA. Experimental and quantum mechanics investigations of early reactions of monomethylhydrazine with mixtures of NO2 and N2O4 Combustion and Flame. 160: 970-981. DOI: 10.1016/J.Combustflame.2013.01.012  0.687
2013 Liu F, Abrol R, Goddard WA, Dougherty DA. Conformational Entropic Maps of Functional Coupling Domains in GPCR Activation: A Case Study of β2 Adrenergic Receptor Biophysical Journal. 104: 537a. DOI: 10.1016/J.Bpj.2012.11.2975  0.496
2013 Mishra H, Nielsen RJ, Enami S, Hoffmann MR, Colussi AJ, Goddard WA. Quantum chemical insights into the dissociation of nitric acid on the surface of aqueous electrolytes International Journal of Quantum Chemistry. 113: 413-417. DOI: 10.1002/Qua.24151  0.746
2012 An Q, Samwer K, Goddard WA, Johnson WL, Jaramillo-Botero A, Garret G, Demetriou MD. Predicted Optimum Composition for the Glass-Forming Ability of Bulk Amorphous Alloys: Application to Cu-Zr-Al. The Journal of Physical Chemistry Letters. 3: 3143-8. PMID 26296020 DOI: 10.1021/Jz3014425  0.552
2012 Jeon J, Kim H, Goddard WA, Pascal TA, Lee GI, Kang JK. The Role of Confined Water in Ionic Liquid Electrolytes for Dye-Sensitized Solar Cells. The Journal of Physical Chemistry Letters. 3: 556-9. PMID 26286060 DOI: 10.1021/Jz3000036  0.676
2012 Kim H, Choi JM, Goddard WA. Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103). The Journal of Physical Chemistry Letters. 3: 360-3. PMID 26285852 DOI: 10.1021/Jz2016395  0.789
2012 Pascal TA, Lin ST, Goddard W, Jung Y. Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic. The Journal of Physical Chemistry Letters. 3: 294-8. PMID 26285842 DOI: 10.1021/Jz201612Y  0.533
2012 Jaramillo-Botero A, An Q, Cheng MJ, Goddard WA, Beegle LW, Hodyss R. Hypervelocity impact effect of molecules from Enceladus' plume and Titan's upper atmosphere on NASA's Cassini spectrometer from reactive dynamics simulation. Physical Review Letters. 109: 213201. PMID 23215593 DOI: 10.1103/Physrevlett.109.213201  0.459
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  0.612
2012 Mishra H, Enami S, Nielsen RJ, Stewart LA, Hoffmann MR, Goddard WA, Colussi AJ. Brønsted basicity of the air-water interface. Proceedings of the National Academy of Sciences of the United States of America. 109: 18679-83. PMID 23112167 DOI: 10.1073/Pnas.1209307109  0.789
2012 Keith JA, Behenna DC, Sherden N, Mohr JT, Ma S, Marinescu SC, Nielsen RJ, Oxgaard J, Stoltz BM, Goddard WA. The reaction mechanism of the enantioselective Tsuji allylation: inner-sphere and outer-sphere pathways, internal rearrangements, and asymmetric C-C bond formation. Journal of the American Chemical Society. 134: 19050-60. PMID 23102088 DOI: 10.1021/Ja306860N  0.791
2012 Pascal TA, Goddard WA, Maiti PK, Vaidehi N. Role of specific cations and water entropy on the stability of branched DNA motif structures. The Journal of Physical Chemistry. B. 116: 12159-67. PMID 22998030 DOI: 10.1021/Jp306473U  0.32
2012 Liu W, Huang X, Cheng MJ, Nielsen RJ, Goddard WA, Groves JT. Oxidative aliphatic C-H fluorination with fluoride ion catalyzed by a manganese porphyrin. Science (New York, N.Y.). 337: 1322-5. PMID 22984066 DOI: 10.1126/Science.1222327  0.627
2012 Mishra H, Yu C, Chen DP, Goddard WA, Dalleska NF, Hoffmann MR, Diallo MS. Branched polymeric media: boron-chelating resins from hyperbranched polyethylenimine. Environmental Science & Technology. 46: 8998-9004. PMID 22827255 DOI: 10.1021/Es301518X  0.586
2012 Liu WG, Goddard WA. First-principles study of the role of interconversion between NO2, N2O4, cis-ONO-NO2, and trans-ONO-NO2 in chemical processes. Journal of the American Chemical Society. 134: 12970-8. PMID 22780428 DOI: 10.1021/Ja300545E  0.32
2012 Garza AJ, Nag M, Carroll WR, Goddard WA, Roberts JD. Conformational preferences of trans-1,2- and cis-1,3-cyclohexanedicarboxylic acids in water and dimethyl sulfoxide as a function of the ionization state as determined from NMR spectroscopy and density functional theory quantum mechanical calculations. Journal of the American Chemical Society. 134: 14772-80. PMID 22712435 DOI: 10.1021/Ja302133S  0.3
2012 Mishra H, Enami S, Nielsen RJ, Hoffmann MR, Goddard WA, Colussi AJ. Anions dramatically enhance proton transfer through aqueous interfaces. Proceedings of the National Academy of Sciences of the United States of America. 109: 10228-32. PMID 22689964 DOI: 10.1073/Pnas.1200949109  0.793
2012 Liu L, Jaramillo-Botero A, Goddard WA, Sun H. Development of a ReaxFF reactive force field for ettringite and study of its mechanical failure modes from reactive dynamics simulations. The Journal of Physical Chemistry. A. 116: 3918-25. PMID 22413941 DOI: 10.1021/Jp210135J  0.319
2012 Theofanis PL, Jaramillo-Botero A, Goddard WA, Xiao H. Nonadiabatic study of dynamic electronic effects during brittle fracture of silicon. Physical Review Letters. 108: 045501. PMID 22400860 DOI: 10.1103/Physrevlett.108.045501  0.776
2012 Cheng MJ, Bischof SM, Nielsen RJ, Goddard WA, Gunnoe TB, Periana RA. The para-substituent effect and pH-dependence of the organometallic Baeyer-Villiger oxidation of rhenium-carbon bonds. Dalton Transactions (Cambridge, England : 2003). 41: 3758-63. PMID 22327118 DOI: 10.1039/C2Dt11984F  0.75
2012 Carter EA, Goddard WA. Bonding in transition-metal-methylene complexes. 2. (RuCH2)+, a complex exhibiting low-lying methylidene-like and carbene-like states. Journal of the American Chemical Society. 108: 2180-91. PMID 22175557 DOI: 10.1021/Ja00269A010  0.592
2012 Fahrenbach AC, Barnes JC, Lanfranchi DA, Li H, Coskun A, Gassensmith JJ, Liu Z, Benítez D, Trabolsi A, Goddard WA, Elhabiri M, Stoddart JF. Solution-phase mechanistic study and solid-state structure of a tris(bipyridinium radical cation) inclusion complex. Journal of the American Chemical Society. 134: 3061-72. PMID 22148229 DOI: 10.1021/Ja2089603  0.599
2012 Jaramillo-Botero A, Nielsen R, Abrol R, Su J, Pascal T, Mueller J, Goddard WA. First-principles-based multiscale, multiparadigm molecular mechanics and dynamics methods for describing complex chemical processes. Topics in Current Chemistry. 307: 1-42. PMID 21243466 DOI: 10.1007/128_2010_114  0.652
2012 Theofanis PL, Jaramillo-Botero A, Goddard WA, Mattsson TR, Thompson AP. Electron dynamics of shocked polyethylene crystal Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.094109  0.786
2012 Han WZ, An Q, Luo SN, Germann TC, Tonks DL, Goddard WA. Deformation and spallation of shocked Cu bicrystals withΣ3 coherent and symmetric incoherent twin boundaries Physical Review B. 85. DOI: 10.1103/Physrevb.85.024107  0.323
2012 Mishra H, Enami S, Nielsen RJ, Stewart LA, Hoffmann MR, Goddard WA, Colussi AJ. Brønsted basicity of the air-water interface Proceedings of the National Academy of Sciences of the United States of America. 109: 18679-18683. DOI: 10.1073/pnas.1209307109  0.695
2012 Mishra H, Enami S, Nielsen RJ, Hoffmann MR, Goddard WA, Colussi AJ. Anions dramatically enhance proton transfer through aqueous interfaces Proceedings of the National Academy of Sciences of the United States of America. 109: 10228-10232. DOI: 10.1073/pnas.1200949109  0.701
2012 Zhou T, Zybin SV, Liu Y, Huang F, Goddard WA. Anisotropic shock sensitivity for β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine energetic material under compressive-shear loading from ReaxFF-lg reactive dynamics simulations Journal of Applied Physics. 111: 124904. DOI: 10.1063/1.4729114  0.31
2012 An Q, Han WZ, Luo SN, Germann TC, Tonks DL, Goddard WA. Left-right loading dependence of shock response of (111)//(112) Cu bicrystals: Deformation and spallation Journal of Applied Physics. 111: 053525. DOI: 10.1063/1.3692079  0.397
2012 An Q, Luo SN, Goddard WA, Han WZ, Arman B, Johnson WL. Synthesis of single-component metallic glasses by thermal spray of nanodroplets on amorphous substrates Applied Physics Letters. 100. DOI: 10.1063/1.3675909  0.537
2012 Huang L, Han WZ, An Q, Goddard WA, Luo SN. Shock-induced consolidation and spallation of Cu nanopowders Journal of Applied Physics. 111: 013508. DOI: 10.1063/1.3675174  0.352
2012 Keith JM, Goddard WA. Chelating base effects in palladium-mediated activation of molecular oxygen Organometallics. 31: 545-552. DOI: 10.1021/Om200809U  0.564
2012 An Q, Samwer K, Goddard WA, Johnson WL, Jaramillo-Botero A, Garret G, Demetriou MD. Predicted optimum composition for the glass-forming ability of bulk amorphous alloys: Application to Cu-Zr-Al Journal of Physical Chemistry Letters. 3: 3143-3148. DOI: 10.1021/jz3014425  0.454
2012 Jeon S, Kim H, Goddard WA, Atwater HA. DFT study of water adsorption and decomposition on a Ga-rich GaP(001)(2×4) surface Journal of Physical Chemistry C. 116: 17604-17612. DOI: 10.1021/Jp3041555  0.334
2012 Sha Y, Yu TH, Merinov BV, Shirvanian P, Goddard WA. Mechanism for Oxygen Reduction Reaction on Pt3Ni Alloy Fuel Cell Cathode The Journal of Physical Chemistry C. 116: 21334-21342. DOI: 10.1021/Jp303966U  0.321
2012 Hofmann T, Yu TH, Folse M, Weinhardt L, Bär M, Zhang Y, Merinov BV, Myers DJ, Goddard WA, Heske C. Using photoelectron spectroscopy and quantum mechanics to determine d-band energies of metals for catalytic applications Journal of Physical Chemistry C. 116: 24016-24026. DOI: 10.1021/Jp303276Z  0.313
2012 Lee SG, Pascal TA, Koh W, Brunello GF, Goddard WA, Jang SS. Deswelling Mechanisms of Surface-Grafted Poly(NIPAAm) Brush: Molecular Dynamics Simulation Approach The Journal of Physical Chemistry C. 116: 15974-15985. DOI: 10.1021/Jp301610B  0.779
2012 An Q, Liu Y, Zybin SV, Kim H, Goddard WA. Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics The Journal of Physical Chemistry C. 116: 10198-10206. DOI: 10.1021/Jp300711M  0.662
2012 Sha Y, Yu TH, Merinov BV, Goddard WA. Prediction of the Dependence of the Fuel Cell Oxygen Reduction Reactions on Operating Voltage from DFT Calculations The Journal of Physical Chemistry C. 116: 6166-6173. DOI: 10.1021/Jp207526U  0.317
2012 Arnam EBV, McCleary KN, Liu F, Abrol R, Lester HA, Goddard WA, Dougherty DA. Investigation of Dopamine Receptor Structure and Function by Structure Prediction and Unnatural Amino Acid Mutagenesis Biophysical Journal. 102: 247a. DOI: 10.1016/J.Bpj.2011.11.1361  0.485
2011 Huang SN, Pascal TA, Goddard WA, Maiti PK, Lin ST. Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model. Journal of Chemical Theory and Computation. 7: 1893-901. PMID 26596450 DOI: 10.1021/Ct200211B  0.538
2011 An Q, Garrett G, Samwer K, Liu Y, Zybin SV, Luo SN, Demetriou MD, Johnson WL, Goddard WA. Atomistic Characterization of Stochastic Cavitation of a Binary Metallic Liquid under Negative Pressure. The Journal of Physical Chemistry Letters. 2: 1320-3. PMID 26295428 DOI: 10.1021/Jz200351M  0.56
2011 Fahrenbach AC, Barnes JC, Li H, Benítez D, Basuray AN, Fang L, Sue CH, Barin G, Dey SK, Goddard WA, Stoddart JF. Measurement of the ground-state distributions in bistable mechanically interlocked molecules using slow scan rate cyclic voltammetry. Proceedings of the National Academy of Sciences of the United States of America. 108: 20416-21. PMID 22135467 DOI: 10.1073/Pnas.1109795108  0.59
2011 Zhang IY, Xu X, Jung Y, Goddard WA. A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz. Proceedings of the National Academy of Sciences of the United States of America. 108: 19896-900. PMID 22114187 DOI: 10.1073/Pnas.1115123108  0.304
2011 Yu TH, Sha Y, Liu WG, Merinov BV, Shirvanian P, Goddard WA. Mechanism for degradation of Nafion in PEM fuel cells from quantum mechanics calculations. Journal of the American Chemical Society. 133: 19857-63. PMID 22017316 DOI: 10.1021/Ja2074642  0.337
2011 Mendoza-Cortes JL, Pascal TA, Goddard WA. Design of covalent organic frameworks for methane storage. The Journal of Physical Chemistry. A. 115: 13852-7. PMID 21992457 DOI: 10.1021/Jp209541E  0.331
2011 Liu L, Liu Y, Zybin SV, Sun H, Goddard WA. ReaxFF-lg: correction of the ReaxFF reactive force field for London dispersion, with applications to the equations of state for energetic materials. The Journal of Physical Chemistry. A. 115: 11016-22. PMID 21888351 DOI: 10.1021/Jp201599T  0.335
2011 Kim H, Su JT, Goddard WA. High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations. Proceedings of the National Academy of Sciences of the United States of America. 108: 15101-5. PMID 21873210 DOI: 10.1073/Pnas.1110322108  0.636
2011 Tkatchouk E, Mankad NP, Benitez D, Goddard WA, Toste FD. Two metals are better than one in the gold catalyzed oxidative heteroarylation of alkenes. Journal of the American Chemical Society. 133: 14293-300. PMID 21861448 DOI: 10.1021/Ja2012627  0.604
2011 Lokare KS, Nielsen RJ, Yousufuddin M, Goddard WA, Periana RA. Iridium complexes bearing a PNP ligand, favoring facile C(sp3)-H bond cleavage. Dalton Transactions (Cambridge, England : 2003). 40: 9094-7. PMID 21833386 DOI: 10.1039/C1Dt10577A  0.679
2011 Na R, Jing C, Xu Q, Jiang H, Wu X, Shi J, Zhong J, Wang M, Benitez D, Tkatchouk E, Goddard WA, Guo H, Kwon O. Phosphine-catalyzed annulations of azomethine imines: allene-dependent [3 + 2], [3 + 3], [4 + 3], and [3 + 2 + 3] pathways. Journal of the American Chemical Society. 133: 13337-48. PMID 21812448 DOI: 10.1021/Ja200231V  0.58
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  0.733
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  0.604
2011 Landge SM, Tkatchouk E, Benítez D, Lanfranchi DA, Elhabiri M, Goddard WA, Aprahamian I. Isomerization mechanism in hydrazone-based rotary switches: lateral shift, rotation, or tautomerization? Journal of the American Chemical Society. 133: 9812-23. PMID 21585197 DOI: 10.1021/Ja200699V  0.602
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  0.719
2011 Liu WG, Dasgupta S, Zybin SV, Goddard WA. First principles study of the ignition mechanism for hypergolic bipropellants: N,N,N',N'-tetramethylethylenediamine (TMEDA) and N,N,N',N'-tetramethylmethylenediamine (TMMDA) with nitric acid. The Journal of Physical Chemistry. A. 115: 5221-9. PMID 21526831 DOI: 10.1021/Jp202021S  0.676
2011 Liu L, Bai C, Sun H, Goddard WA. Mechanism and kinetics for the initial steps of pyrolysis and combustion of 1,6-dicyclopropane-2,4-hexyne from ReaxFF reactive dynamics. The Journal of Physical Chemistry. A. 115: 4941-50. PMID 21510658 DOI: 10.1021/Jp110435P  0.329
2011 Cheng MJ, Nielsen RJ, Tahir-Kheli J, Goddard WA. The magnetic and electronic structure of vanadyl pyrophosphate from density functional theory. Physical Chemistry Chemical Physics : Pccp. 13: 9831-8. PMID 21503330 DOI: 10.1039/C0Cp02777D  0.625
2011 Kim H, Goddard WA, Han KH, Kim C, Lee EK, Talkner P, Hänggi P. Thermodynamics of d-dimensional hard sphere fluids confined to micropores. The Journal of Chemical Physics. 134: 114502. PMID 21428627 DOI: 10.1063/1.3564917  0.613
2011 González AZ, Benitez D, Tkatchouk E, Goddard WA, Toste FD. Phosphoramidite gold(I)-catalyzed diastereo- and enantioselective synthesis of 3,4-substituted pyrrolidines. Journal of the American Chemical Society. 133: 5500-7. PMID 21428409 DOI: 10.1021/Ja200084A  0.565
2011 Williams BN, Benitez D, Miller KL, Tkatchouk E, Goddard WA, Diaconescu PL. An unusual hydrogen migration/C-H activation reaction with group 3 metals. Journal of the American Chemical Society. 133: 4680-3. PMID 21388214 DOI: 10.1021/Ja110505R  0.603
2011 Coskun A, Spruell JM, Barin G, Fahrenbach AC, Forgan RS, Colvin MT, Carmieli R, Benítez D, Tkatchouk E, Friedman DC, Sarjeant AA, Wasielewski MR, Goddard WA, Stoddart JF. Mechanically stabilized tetrathiafulvalene radical dimers. Journal of the American Chemical Society. 133: 4538-47. PMID 21366312 DOI: 10.1021/Ja110584C  0.605
2011 Huang M, Pascal TA, Kim H, Goddard WA, Greer JR. Electronic--mechanical coupling in graphene from in situ nanoindentation experiments and multiscale atomistic simulations. Nano Letters. 11: 1241-6. PMID 21309539 DOI: 10.1021/Nl104227T  0.596
2011 Kim SK, Li Y, Abrol R, Heo J, Goddard WA. Predicted structures and dynamics for agonists and antagonists bound to serotonin 5-HT2B and 5-HT2C receptors. Journal of Chemical Information and Modeling. 51: 420-33. PMID 21299232 DOI: 10.1021/Ci100375B  0.468
2011 Basu S, Coskun A, Friedman DC, Olson MA, Benítez D, Tkatchouk E, Barin G, Yang J, Fahrenbach AC, Goddard WA, Stoddart JF. Donor-acceptor oligorotaxanes made to order. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 2107-19. PMID 21274953 DOI: 10.1002/Chem.201001822  0.597
2011 Dong SS, Nielsen RJ, Palmer JH, Gray HB, Gross Z, Dasgupta S, Goddard WA. Electronic structures of Group 9 metallocorroles with axial ammines. Inorganic Chemistry. 50: 764-70. PMID 21214264 DOI: 10.1021/Ic1005902  0.78
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  0.627
2011 Pascal TA, Lin ST, Goddard WA. Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics. Physical Chemistry Chemical Physics : Pccp. 13: 169-81. PMID 21103600 DOI: 10.1039/C0Cp01549K  0.537
2011 Liu XY, Lokare KS, Ganesh SK, Gonzales JM, Oxgaard J, Goddard WA, Periana RA. Rhodium complexes bearing tetradentate diamine-bis(phenolate) ligands. Dalton Transactions (Cambridge, England : 2003). 40: 301-4. PMID 21069237 DOI: 10.1039/C0Dt00997K  0.44
2011 An Q, Zybin SV, Goddard WA, Jaramillo-Botero A, Blanco M, Luo S. Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials Physical Review B. 84. DOI: 10.1103/Physrevb.84.220101  0.461
2011 Arman B, An Q, Luo SN, Desai TG, Tonks DL, Çaǧin T, Goddard WA. Dynamic response of phenolic resin and its carbon-nanotube composites to shock wave loading Journal of Applied Physics. 109. DOI: 10.1063/1.3524559  0.423
2011 Seo D, Kim H, Kim H, Goddard WA, Kang K. The predicted crystal structure of Li4C6O6, an organic cathode material for Li-ion batteries, from first-principles multi-level computational methods Energy & Environmental Science. 4: 4938. DOI: 10.1039/C1Ee02410H  0.618
2011 Bhalla G, Bischof SM, Ganesh SK, Liu XY, Jones CJ, Borzenko A, Tenn WJ, Ess DH, Hashiguchi BG, Lokare KS, Leung CH, Oxgaard J, Goddard WA, Periana RA. Mechanism of efficient anti-markovnikov olefin hydroarylation catalyzed by homogeneous Ir(iii) complexes Green Chemistry. 13: 69-81. DOI: 10.1039/C0Gc00330A  0.677
2011 Theofanis PL, Goddard WA. Understanding β-hydride eliminations from heteroatom functional groups Organometallics. 30: 4941-4948. DOI: 10.1021/Om200542W  0.783
2011 Bischof SM, Cheng MJ, Nielsen RJ, Gunnoe TB, Goddard WA, Periana RA. Functionalization of rhenium aryl bonds by O-atom transfer Organometallics. 30: 2079-2082. DOI: 10.1021/Om2002365  0.743
2011 Young KJH, Mironov OA, Nielsen RJ, Cheng MJ, Stewart T, Goddard WA, Periana RA. Synthesis and characterization of the κ 2-acac- O, O complex Os IV(acac) 2PhCl and study of CH activation with benzene Organometallics. 30: 5088-5094. DOI: 10.1021/Om1010512  0.676
2011 Pascal TA, He Y, Jiang S, Goddard WA. Thermodynamics of Water Stabilization of Carboxybetaine Hydrogels from Molecular Dynamics Simulations The Journal of Physical Chemistry Letters. 2: 1757-1760. DOI: 10.1021/Jz200760N  0.332
2011 An Q, Garrett G, Samwer K, Liu Y, Zybin SV, Luo SN, Demetriou MD, Johnson WL, Goddard WA. Atomistic characterization of stochastic cavitation of a binary metallic liquid under negative pressure Journal of Physical Chemistry Letters. 2: 1320-1323. DOI: 10.1021/jz200351m  0.455
2011 Xiao H, Tahir-Kheli J, Goddard WA. Accurate Band Gaps for Semiconductors from Density Functional Theory The Journal of Physical Chemistry Letters. 2: 212-217. DOI: 10.1021/Jz101565J  0.464
2011 Kim H, Jang SS, Kiehl RA, Goddard WA. Negative Differential Resistance of Oligo(Phenylene Ethynylene) Self-Assembled Monolayer Systems: The Electric-Field-Induced Conformational Change Mechanism The Journal of Physical Chemistry C. 115: 3722-3730. DOI: 10.1021/Jp1114916  0.779
2011 Zhang G, An Q, Goddard WA. Composition dependence of glass forming propensity in Al-Ni alloys Journal of Physical Chemistry C. 115: 2320-2331. DOI: 10.1021/Jp107382U  0.469
2011 Raymand D, van Duin AC, Goddard WA, Hermansson K, Spångberg D. Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide−Water Interface The Journal of Physical Chemistry C. 115: 8573-8579. DOI: 10.1021/Jp106144P  0.33
2011 Matsuda Y, Tahir-Kheli J, Goddard WA. Surface and Electronic Properties of Hydrogen Terminated Si [001] Nanowires The Journal of Physical Chemistry C. 115: 12586-12591. DOI: 10.1021/Jp106048U  0.303
2011 Huang SN, Pascal TA, Goddard WA, Maiti PK, Lin ST. Absolute entropy and energy of carbon dioxide using the two-phase thermodynamic model Journal of Chemical Theory and Computation. 7: 1893-1901. DOI: 10.1021/ct200211b  0.431
2011 Young KJH, Lokare KS, Leung CH, Cheng MJ, Nielsen RJ, Petasis NA, Goddard WA, Periana RA. Synthesis of osmium and ruthenium complexes bearing dimethyl (S,S)-2,2′-(pyridine-2,6-diyl)-bis-(4,5-dihydrooxazol-4-carboxylate) ligand and application to catalytic H/D exchange Journal of Molecular Catalysis a: Chemical. 339: 17-23. DOI: 10.1016/J.Molcata.2011.01.029  0.688
2011 Goddard WA, Liu L, Mueller JE, Pudar S, Nielsen RJ. Structures, mechanisms, and kinetics of ammoxidation and selective oxidation of propane over the M2 phase of MoVNbTeO catalysts Topics in Catalysis. 54: 659-668. DOI: 10.1007/S11244-011-9688-8  0.659
2011 Golisz SR, Brent Gunnoe T, Goddard WA, Groves JT, Periana RA. Chemistry in the center for catalytic hydrocarbon functionalization: An energy frontier research center Catalysis Letters. 141: 213-221. DOI: 10.1007/S10562-010-0499-5  0.487
2010 Lalonde RL, Brenzovich WE, Benitez D, Tkatchouk E, Kelley K, Goddard WA, Toste FD. Alkylgold complexes by the intramolecular aminoauration of unactivated alkenes. Chemical Science (Royal Society of Chemistry : 2010). 1. PMID 24358445 DOI: 10.1039/C0Sc00255K  0.59
2010 Trabolsi A, Khashab N, Fahrenbach AC, Friedman DC, Colvin MT, Cotí KK, Benítez D, Tkatchouk E, Olsen JC, Belowich ME, Carmielli R, Khatib HA, Goddard WA, Wasielewski MR, Stoddart JF. Radically enhanced molecular recognition. Nature Chemistry. 2: 42-9. PMID 21124379 DOI: 10.1038/Nchem.479  0.585
2010 Pascal TA, Karasawa N, Goddard WA. Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite Journal of Chemical Physics. 133: 134114-134114. PMID 20942530 DOI: 10.1063/1.3456543  0.329
2010 Spruell JM, Coskun A, Friedman DC, Forgan RS, Sarjeant AA, Trabolsi A, Fahrenbach AC, Barin G, Paxton WF, Dey SK, Olson MA, Benítez D, Tkatchouk E, Colvin MT, Carmielli R, ... ... Goddard WA, et al. Highly stable tetrathiafulvalene radical dimers in [3]catenanes. Nature Chemistry. 2: 870-9. PMID 20861904 DOI: 10.1038/Nchem.749  0.337
2010 Powers DC, Benitez D, Tkatchouk E, Goddard WA, Ritter T. Bimetallic reductive elimination from dinuclear Pd(III) complexes. Journal of the American Chemical Society. 132: 14092-103. PMID 20858006 DOI: 10.1021/Ja1036644  0.565
2010 Jaramillo-Botero A, Su J, Qi A, Goddard WA. Large-scale, long-term nonadiabatic electron molecular dynamics for describing material properties and phenomena in extreme environments. Journal of Computational Chemistry. 32: 497-512. PMID 20812325 DOI: 10.1002/Jcc.21637  0.308
2010 Wang ZJ, Benitez D, Tkatchouk E, Goddard WA, Toste FD. Mechanistic study of gold(I)-catalyzed intermolecular hydroamination of allenes. Journal of the American Chemical Society. 132: 13064-71. PMID 20738092 DOI: 10.1021/Ja105530Q  0.588
2010 Hashiguchi BG, Young KJ, Yousufuddin M, Goddard WA, Periana RA. Acceleration of nucleophilic CH activation by strongly basic solvents. Journal of the American Chemical Society. 132: 12542-5. PMID 20734988 DOI: 10.1021/Ja102518M  0.477
2010 Shin YS, Ahmad H, Shi Q, Kim H, Pascal TA, Fan R, Goddard WA, Heath JR. Chemistries for patterning robust DNA microbarcodes enable multiplex assays of cytoplasm proteins from single cancer cells. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 3063-9. PMID 20715281 DOI: 10.1002/Cphc.201000528  0.582
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  0.606
2010 Kim SK, Li Y, Park C, Abrol R, Goddard WA. Prediction of the three-dimensional structure for the rat urotensin II receptor, and comparison of the antagonist binding sites and binding selectivity between human and rat receptors from atomistic simulations. Chemmedchem. 5: 1594-608. PMID 20683923 DOI: 10.1002/Cmdc.201000175  0.478
2010 Wang C, Olson MA, Fang L, Benítez D, Tkatchouk E, Basu S, Basuray AN, Zhang D, Zhu D, Goddard WA, Stoddart JF. Isolation by crystallization of translational isomers of a bistable donor-acceptor [2]catenane. Proceedings of the National Academy of Sciences of the United States of America. 107: 13991-6. PMID 20663950 DOI: 10.1073/Pnas.1009302107  0.578
2010 Kim HI, Kim H, Shin YS, Beegle LW, Goddard WA, Heath JR, Kanik I, Beauchamp JL. Time resolved studies of interfacial reactions of ozone with pulmonary phospholipid surfactants using field induced droplet ionization mass spectrometry. The Journal of Physical Chemistry. B. 114: 9496-503. PMID 20608690 DOI: 10.1021/Jp102332G  0.608
2010 Brenzovich WE, Benitez D, Lackner AD, Shunatona HP, Tkatchouk E, Goddard WA, Toste FD. Gold-catalyzed intramolecular aminoarylation of alkenes: C-C bond formation through bimolecular reductive elimination. Angewandte Chemie (International Ed. in English). 49: 5519-22. PMID 20602396 DOI: 10.1002/Anie.201002739  0.591
2010 Lin ST, Maiti PK, Goddard WA. Two-phase thermodynamic model for efficient and accurate absolute entropy of water from molecular dynamics simulations. The Journal of Physical Chemistry. B. 114: 8191-8. PMID 20504009 DOI: 10.1021/Jp103120Q  0.548
2010 Anderson AG, Goddard WA. Generalized valence bond wave functions in quantum Monte Carlo. The Journal of Chemical Physics. 132: 164110. PMID 20441261 DOI: 10.1063/1.3377091  0.308
2010 Furuya T, Benitez D, Tkatchouk E, Strom AE, Tang P, Goddard WA, Ritter T. Mechanism of C-F reductive elimination from palladium(IV) fluorides. Journal of the American Chemical Society. 132: 3793-807. PMID 20196595 DOI: 10.1021/Ja909371T  0.569
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  0.611
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  0.614
2010 Kim HI, Kim H, Shin YS, Beegle LW, Jang SS, Neidholdt EL, Goddard WA, Heath JR, Kanik I, Beauchamp JL. Interfacial reactions of ozone with surfactant protein B in a model lung surfactant system. Journal of the American Chemical Society. 132: 2254-63. PMID 20121208 DOI: 10.1021/Ja908477W  0.771
2010 Goddard WA, Kim SK, Li Y, Trzaskowski B, Griffith AR, Abrol R. Predicted 3D structures for adenosine receptors bound to ligands: comparison to the crystal structure. Journal of Structural Biology. 170: 10-20. PMID 20079848 DOI: 10.1016/J.Jsb.2010.01.001  0.487
2010 Fang L, Olson MA, Benítez D, Tkatchouk E, Goddard WA, Stoddart JF. Mechanically bonded macromolecules. Chemical Society Reviews. 39: 17-29. PMID 20023833 DOI: 10.1039/B917901A  0.585
2010 Miller KL, Williams BN, Benitez D, Carver CT, Ogilby KR, Tkatchouk E, Goddard WA, Diaconescu PL. Dearomatization reactions of N-heterocycles mediated by group 3 complexes. Journal of the American Chemical Society. 132: 342-55. PMID 19958033 DOI: 10.1021/Ja908489P  0.585
2010 Jaramillo-Botero A, Blanco M, Li Y, McGuinness G, Goddard WA. First-Principles Based Approaches to Nano-Mechanical and Biomimetic Characterization of Polymer-Based Hydrogel Networks for Cartilage Scaffold-Supported Therapies Journal of Computational and Theoretical Nanoscience. 7: 1238-1256. DOI: 10.1166/Jctn.2010.1477  0.508
2010 Xue M, Kabehie S, Stieg AZ, Tkatchouk E, Benitez D, Goddard WA, Zink JI, Wang KL. A molecular-rotor device for nonvolatile high-density memory applications Ieee Electron Device Letters. 31: 1047-1049. DOI: 10.1109/Led.2010.2052018  0.548
2010 Zybin SV, Goddard WA, Xu P, van Duin ACT, Thompson AP. Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations Applied Physics Letters. 96: 081918. DOI: 10.1063/1.3323103  0.306
2010 Cheng MJ, Nielsen RJ, Ahlquist M, Goddard WA. Carbon-oxygen bond forming mechanisms in rhenium oxo-alkyl complexes Organometallics. 29: 2026-2033. DOI: 10.1021/Om900881X  0.65
2010 Bischof SM, Ess DH, Meier SK, Oxgaard J, Nielsen RJ, Bhalla G, Goddard WA, Periana RA. Benzene C-H bond activation in carboxylic acids catalyzed by O-donor iridium(III) complexes: An experimental and density functional study Organometallics. 29: 742-756. DOI: 10.1021/Om900036J  0.762
2010 Ess DH, Gunnoe TB, Cundari TR, Goddard WA, Periana RA. Ligand lone-pair influence on hydrocarbon C-H activation: A computational perspective Organometallics. 29: 6801-6815. DOI: 10.1021/Om100974Q  0.586
2010 Ess DH, Goddard WA, Periana RA. Electrophilic, ambiphilic, and nucleophilic C-H bond activation: Understanding the electronic continuum of C-H bond activation through transition-state and reaction pathway interaction energy decompositions Organometallics. 29: 6459-6472. DOI: 10.1021/Om100879Y  0.607
2010 Sha Y, Yu TH, Liu Y, Merinov BV, Goddard WA. Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction The Journal of Physical Chemistry Letters. 1: 856-861. DOI: 10.1021/Jz9003153  0.361
2010 Liu Y, Goddard WA. First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals The Journal of Physical Chemistry Letters. 1: 2550-2555. DOI: 10.1021/Jz100615G  0.344
2010 Martin JM, De Barros Bouchet MI, Matta C, Zhang Q, Goddard WA, Okuda S, Sagawa T. Gas-phase lubrication of ta-C by glycerol and hydrogen peroxide. experimental and computer modeling Journal of Physical Chemistry C. 114: 5003-5011. DOI: 10.1021/Jp909940J  0.332
2010 Mueller JE, van Duin ACT, Goddard WA. Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition The Journal of Physical Chemistry C. 114: 5675-5685. DOI: 10.1021/Jp9089003  0.361
2010 Sanz-Navarro CF, Åstrand P, Chen D, Rønning M, van Duin ACT, Goddard WA. Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers The Journal of Physical Chemistry C. 114: 3522-3530. DOI: 10.1021/Jp907308F  0.3
2010 Mueller JE, van Duin ACT, Goddard WA. Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel The Journal of Physical Chemistry C. 114: 4939-4949. DOI: 10.1021/Jp9035056  0.334
2010 Matsuda Y, Deng W, Goddard WA. Contact Resistance for “End-Contacted” Metal−Graphene and Metal−Nanotube Interfaces from Quantum Mechanics The Journal of Physical Chemistry C. 114: 17845-17850. DOI: 10.1021/Jp806437Y  0.522
2010 Mueller JE, van Duin ACT, Goddard WA. Competing, Coverage-Dependent Decomposition Pathways for C2Hy Species on Nickel (111) The Journal of Physical Chemistry C. 114: 20028-20041. DOI: 10.1021/Jp105513G  0.33
2010 Pudar S, Oxgaard J, Goddard WA. Mechanism of selective ammoxidation of propene to acrylonitrile on bismuth molybdates from quantum mechanical calculations Journal of Physical Chemistry C. 114: 15678-15694. DOI: 10.1021/Jp103054X  0.357
2010 Raymand D, van Duin AC, Spångberg D, Goddard WA, Hermansson K. Water adsorption on stepped ZnO surfaces from MD simulation Surface Science. 604: 741-752. DOI: 10.1016/J.Susc.2009.12.012  0.324
2010 Han L, An Q, Luo S, Goddard W. Ultra-elastic and inelastic impact of Cu nanoparticles Materials Letters. 64: 2230-2232. DOI: 10.1016/J.Matlet.2010.07.015  0.399
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  0.602
2009 Benitez D, Shapiro ND, Tkatchouk E, Wang Y, Goddard WA, Toste FD. A bonding model for gold(I) carbene complexes. Nature Chemistry. 1: 482-6. PMID 20161015 DOI: 10.1038/Nchem.331  0.59
2009 Su JT, Goddard WA. The dynamics of highly excited electronic systems: Applications of the electron force field Journal of Chemical Physics. 131. PMID 20059073 DOI: 10.1063/1.3272671  0.324
2009 Ahlquist M, Nielsen RJ, Periana RA, Goddard WA. Product protection, the key to developing high performance methane selective oxidation catalysts. Journal of the American Chemical Society. 131: 17110-5. PMID 19891471 DOI: 10.1021/Ja903930E  0.686
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  0.774
2009 Benitez D, Tkatchouk E, Gonzalez AZ, Goddard WA, Toste FD. On the impact of steric and electronic properties of ligands on gold(I)-catalyzed cycloaddition reactions. Organic Letters. 11: 4798-801. PMID 19780543 DOI: 10.1021/Ol9018002  0.588
2009 Kim HI, Kim H, Pang ES, Ryu EK, Beegle LW, Loo JA, Goddard WA, Kanik I. Structural characterization of unsaturated phosphatidylcholines using traveling wave ion mobility spectrometry. Analytical Chemistry. 81: 8289-97. PMID 19764704 DOI: 10.1021/Ac900672A  0.607
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  0.596
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  0.608
2009 Ess DH, Nielsen RJ, Goddard WA, Periana RA. Transition-state charge transfer reveals electrophilic, ambiphilic, and nucleophilic carbon-hydrogen bond activation. Journal of the American Chemical Society. 131: 11686-8. PMID 19653684 DOI: 10.1021/Ja902748C  0.741
2009 Spruell JM, Paxton WF, Olsen JC, Benítez D, Tkatchouk E, Stern CL, Trabolsi A, Friedman DC, Goddard WA, Stoddart JF. A push-button molecular switch. Journal of the American Chemical Society. 131: 11571-80. PMID 19630411 DOI: 10.1021/Ja904104C  0.572
2009 Zhang L, Duin AC, Zybin SV, Goddard WA. Thermal decomposition of hydrazines from reactive dynamics using the ReaxFF reactive force field. The Journal of Physical Chemistry. B. 113: 10770-8. PMID 19601597 DOI: 10.1021/Jp900194D  0.329
2009 Young KJ, Oxgaard J, Ess DH, Meier SK, Stewart T, Goddard WA, Periana RA. Experimental realization of catalytic CH4 hydroxylation predicted for an iridium NNC pincer complex, demonstrating thermal, protic, and oxidant stability. Chemical Communications (Cambridge, England). 3270-2. PMID 19587936 DOI: 10.1039/B823303A  0.567
2009 Carver CT, Benitez D, Miller KL, Williams BN, Tkatchouk E, Goddard WA, Diaconescu PL. Reactions of group III biheterocyclic complexes. Journal of the American Chemical Society. 131: 10269-78. PMID 19569652 DOI: 10.1021/Ja902794W  0.595
2009 Wen SH, Li A, Song J, Deng WQ, Han KL, Goddard WA. First-principles investigation of anistropic hole mobilities in organic semiconductors. The Journal of Physical Chemistry. B. 113: 8813-9. PMID 19552453 DOI: 10.1021/Jp900512S  0.539
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  0.691
2009 Liu WG, Zybin SV, Dasgupta S, Klapötke TM, Goddard WA. Explanation of the colossal detonation sensitivity of silicon pentaerythritol tetranitrate (Si-PETN) explosive. Journal of the American Chemical Society. 131: 7490-1. PMID 19489634 DOI: 10.1021/Ja809725P  0.688
2009 Merinov BV, Goddard W. Proton diffusion pathways and rates in Y-doped BaZrO3 solid oxide electrolyte from quantum mechanics. Journal of Chemical Physics. 130: 194707-194707. PMID 19466855 DOI: 10.1063/1.3122984  0.346
2009 Han SS, Mendoza-Cortés JL, Goddard WA. Recent advances on simulation and theory of hydrogen storage in metal-organic frameworks and covalent organic frameworks. Chemical Society Reviews. 38: 1460-76. PMID 19384448 DOI: 10.1039/B802430H  0.301
2009 Ahlquist M, Periana RA, Goddard WA. C-H activation in strongly acidic media. The co-catalytic effect of the reaction medium. Chemical Communications (Cambridge, England). 2373-5. PMID 19377690 DOI: 10.1039/B821854D  0.472
2009 Maiti PK, Li Y, Cagin T, Goddard WA. Structure of polyamidoamide dendrimers up to limiting generations: a mesoscale description. The Journal of Chemical Physics. 130: 144902. PMID 19368466 DOI: 10.1063/1.3105338  0.518
2009 Zhang Y, Xu X, Goddard WA. Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics. Proceedings of the National Academy of Sciences of the United States of America. 106: 4963-8. PMID 19276116 DOI: 10.1073/Pnas.0901093106  0.311
2009 Kim H, Goddard WA, Jang SS, Dichtel WR, Heath JR, Stoddart JF. Free energy barrier for molecular motions in bistable [2]rotaxane molecular electronic devices. The Journal of Physical Chemistry. A. 113: 2136-43. PMID 19226131 DOI: 10.1021/Jp809213M  0.788
2009 Leavitt CM, Bryantsev VS, de Jong WA, Diallo MS, Goddard WA, Groenewold GS, Van Stipdonk MJ. Addition of H2O and O2 to acetone and dimethylsulfoxide ligated uranyl(V) dioxocations. The Journal of Physical Chemistry. A. 113: 2350-8. PMID 19216506 DOI: 10.1021/Jp807651C  0.303
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  0.779
2009 Tenn WJ, Conley BL, Hövelmann CH, Ahlquist M, Nielsen RJ, Ess DH, Oxgaard J, Bischof SM, Goddard WA, Periana RA. Oxy-functionalization of nucleophilic rhenium(I) metal carbon bonds catalyzed by selenium(IV). Journal of the American Chemical Society. 131: 2466-8. PMID 19161305 DOI: 10.1021/Ja806814C  0.764
2009 Stewart IC, Benitez D, O'Leary DJ, Tkatchouk E, Day MW, Goddard WA, Grubbs RH. Conformations of N-heterocyclic carbene ligands in ruthenium complexes relevant to olefin metathesis. Journal of the American Chemical Society. 131: 1931-8. PMID 19146414 DOI: 10.1021/Ja8078913  0.65
2009 Keith JM, Goddard WA. Mechanism for activation of molecular oxygen by cis- and trans-(pyridine)2Pd(OAc)H: Pd(0) versus direct insertion. Journal of the American Chemical Society. 131: 1416-25. PMID 19133788 DOI: 10.1021/Ja8040459  0.54
2009 Yoon I, Benítez D, Zhao YL, Miljani? OS, Kim SY, Tkatchouk E, Leung KC, Khan SI, Goddard WA, Stoddart JF. Functionally rigid and degenerate molecular shuttles. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 1115-22. PMID 19105194 DOI: 10.1002/Chem.200802096  0.597
2009 Xue M, Kabehie S, Stieg A, Tkatchouk E, Benitez D, Goddard W, Zink JI, Wang KL. A nano-scale molecular rotor device for high density memory application 2009 International Semiconductor Device Research Symposium, Isdrs '09. DOI: 10.1109/ISDRS.2009.5378031  0.485
2009 Su JT, Goddard WA. Mechanisms of Auger-induced chemistry derived from wave packet dynamics Proceedings of the National Academy of Sciences of the United States of America. 106: 1001-1005. DOI: 10.1073/Pnas.0812087106  0.315
2009 Xue M, Kabehie S, Stieg AZ, Tkatchouk E, Benitez D, Stephenson RM, Goddard WA, Zink JI, Wang KL. Room temperature negative differential resistance of a monolayer molecular rotor device Applied Physics Letters. 95. DOI: 10.1063/1.3222861  0.564
2009 Benitez D, Tkatchouk E, Goddard WA. Conformational analysis of olefin-carbene ruthenium metathesis catalysts Organometallics. 28: 2643-2645. DOI: 10.1021/Om900041J  0.595
2009 Meier SK, Young KJH, Ess DH, Tenn WJ, Oxgaard J, Goddard WA, Periana RA. Heterolytic benzene C-H activation by a cyclometalated iridium(III) dihydroxo pyridyl complex: synthesis, hydrogen-deuterium exchange, and density functional study Organometallics. 28: 5293-5304. DOI: 10.1021/Om900039S  0.575
2009 Keith JA, Nielsen RJ, Oxgaard J, Goddard WA, Henry PM. Comment on "mechanism and kinetics of the wacker process: A quantum mechanical approach" Organometallics. 28: 1618-1619. DOI: 10.1021/Om800013P  0.782
2009 Kim H, Deng WQ, Goddard WA, Jang SS, Davis ME, Yan Y. Sodium diffusion through aluminum-doped zeolite BEA system: Effect of water solvation Journal of Physical Chemistry C. 113: 819-826. DOI: 10.1021/Jp804873S  0.788
2009 Yoon I, Benítez D, Miljanić OS, Zhao Y, Tkatchouk E, Goddard WA, Stoddart JF. Rigidity−Stability Relationship in Interlocked Model Complexes Containing Phenylene-Ethynylene-Based Disubstituted Naphthalene and Benzene Crystal Growth & Design. 9: 2300-2309. DOI: 10.1021/Cg801106H  0.591
2009 Salmon E, van Duin AC, Lorant F, Marquaire P, Goddard WA. Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures Organic Geochemistry. 40: 1195-1209. DOI: 10.1016/J.Orggeochem.2009.09.001  0.336
2009 Salmon E, van Duin AC, Lorant F, Marquaire P, Goddard WA. Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2: Molecular dynamics simulations using the ReaxFF reactive force field Organic Geochemistry. 40: 416-427. DOI: 10.1016/J.Orggeochem.2008.08.012  0.302
2009 Wang Y, Sessions AL, Nielsen RJ, Goddard WA. Equilibrium 2H/1H fractionations in organic molecules: I. Experimental calibration of ab initio calculations Geochimica Et Cosmochimica Acta. 73: 7060-7075. DOI: 10.1016/J.Gca.2009.08.019  0.629
2009 Wang Y, Sessions AL, Nielsen RJ, Goddard WA. Equilibrium 2H/1H fractionations in organic molecules. II: Linear alkanes, alkenes, ketones, carboxylic acids, esters, alcohols and ethers Geochimica Et Cosmochimica Acta. 73: 7076-7086. DOI: 10.1016/J.Gca.2009.08.018  0.618
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  0.544
2008 Benitez D, Tkatchouk E, Goddard WA. Relevance of cis- and trans-dichloride Ru intermediates in Grubbs-II olefin metathesis catalysis (H2IMesCl2Ru=CHR). Chemical Communications (Cambridge, England). 6194-6. PMID 19082117 DOI: 10.1039/B815665D  0.582
2008 Abou-Rachid H, Song Y, Hu A, Dudiy S, Zybin SV, Goddard WA. Predicting solid-state heats of formation of newly synthesized polynitrogen materials by using quantum mechanical calculations. The Journal of Physical Chemistry. A. 112: 11914-20. PMID 18956853 DOI: 10.1021/Jp8026644  0.325
2008 George C, Yoshida H, Goddard WA, Jang SS, Kim YH. Charge transport through polyene self-assembled monolayers from multiscale computer simulations. The Journal of Physical Chemistry. B. 112: 14888-97. PMID 18947250 DOI: 10.1021/Jp061759L  0.731
2008 Benitez D, Tkatchouk E, Yoon I, Stoddart JF, Goddard WA. Experimentally-based recommendations of density functionals for predicting properties in mechanically interlocked molecules. Journal of the American Chemical Society. 130: 14928-9. PMID 18937472 DOI: 10.1021/Ja805953U  0.606
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  0.783
2008 Conley BL, Ganesh SK, Gonzales JM, Ess DH, Nielsen RJ, Ziatdinov VR, Oxgaard J, Goddard WA, Periana RA. Facile oxy-functionalization of a nucleophilic metal alkyl with a cis-dioxo metal species via a (2+3) transition state. Angewandte Chemie (International Ed. in English). 47: 7849-52. PMID 18773396 DOI: 10.1002/Anie.200802575  0.699
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  0.587
2008 Chenoweth DM, Chenoweth K, Goddard WA. Lancifodilactone G: insights about an unusually stable enol. The Journal of Organic Chemistry. 73: 6853-6. PMID 18683981 DOI: 10.1021/Jo8012385  0.317
2008 Bryantsev VS, Diallo MS, Goddard WA. Calculation of solvation free energies of charged solutes using mixed cluster/continuum models. The Journal of Physical Chemistry. B. 112: 9709-19. PMID 18646800 DOI: 10.1021/Jp802665D  0.307
2008 Bryantsev VS, de Jong WA, Cossel KC, Diallo MS, Goddard WA, Groenewold GS, Chien W, Van Stipdonk MJ. Two-electron three-centered bond in side-on (eta2) uranyl(V) superoxo complexes. The Journal of Physical Chemistry. A. 112: 5777-80. PMID 18540589 DOI: 10.1021/Jp804202Q  0.307
2008 Fisher DR, Kent DR, Feldmann MT, Goddard WA. An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations. Journal of Computational Chemistry. 29: 2335-43. PMID 18473326 DOI: 10.1002/Jcc.20965  0.317
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  0.575
2008 Jacobsson M, Oxgaard J, Abrahamsson CO, Norrby PO, Goddard WA, Ellervik U. Acid-catalyzed nucleophilic aromatic substitution: experimental and theoretical exploration of a multistep mechanism. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 3954-60. PMID 18351696 DOI: 10.1002/Chem.200701590  0.342
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  0.778
2008 Kim H, Kim HI, Johnson PV, Beegle LW, Beauchamp JL, Goddard WA, Kanik I. Experimental and theoretical investigation into the correlation between mass and ion mobility for choline and other ammonium cations in N2. Analytical Chemistry. 80: 1928-36. PMID 18278882 DOI: 10.1021/Ac701888E  0.597
2008 Li Y, Goddard WA. Prediction of structure of G-protein coupled receptors and of bound ligands, with applications for drug design. Pacific Symposium On Biocomputing. Pacific Symposium On Biocomputing. 344-53. PMID 18229698  0.411
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  0.741
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  0.619
2008 Liu B, Lusk MT, Ely JF, Van Duin ACT, Goddard WA. Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111) Molecular Simulation. 34: 967-972. DOI: 10.1080/08927020802178609  0.33
2008 Ess DH, Bischof SM, Oxgaard J, Periana RA, Goddard WA. Transition state energy decomposition study of Acetate-Assisted and internal electrophilic substitution C-H Bond activation by (acac-O,O) 2Ir(X) complexes (X = CH 3COO, OH) Organometallics. 27: 6440-6445. DOI: 10.1021/Om8006568  0.685
2008 Matsuda Y, Deng W, Goddard WA. Improving Contact Resistance at the Nanotube−Cu Electrode Interface Using Molecular Anchors The Journal of Physical Chemistry C. 112: 11042-11049. DOI: 10.1021/Jp8021776  0.517
2008 Chenoweth K, van Duin ACT, Persson P, Cheng M, Oxgaard J, Goddard WA. Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts The Journal of Physical Chemistry C. 112: 14645-14654. DOI: 10.1021/Jp802134X  0.317
2008 Han SS, Goddard WA. High H2 Storage of Hexagonal Metal−Organic Frameworks from First-Principles-Based Grand Canonical Monte Carlo Simulations The Journal of Physical Chemistry C. 112: 13431-13436. DOI: 10.1021/Jp800832B  0.302
2008 Jang YH, Goddard WA. Electron Transport through Cyclic Disulfide Molecular Junctions with Two Different Adsorption States at the Contact: A Density Functional Theory Study The Journal of Physical Chemistry C. 112: 8715-8720. DOI: 10.1021/Jp800201Z  0.305
2008 Sandler SI, Wang S, Lin ST, Goddard WA. Reply to "comments on 'refinement of COSMO - SAC and the applications" Industrial and Engineering Chemistry Research. 47: 1353-1354. DOI: 10.1021/Ie071600A  0.581
2008 Goddard WA, Chenoweth K, Pudar S, van Duin ACT, Cheng M. Structures, Mechanisms, and Kinetics of Selective Ammoxidation and Oxidation of Propane over Multi-metal Oxide Catalysts Topics in Catalysis. 50: 2-18. DOI: 10.1007/S11244-008-9096-X  0.314
2008 Zhu R, Janetzko F, Zhang Y, Van Duin ACT, Goddard WA, Salahub DR. Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations Theoretical Chemistry Accounts. 120: 479-489. DOI: 10.1007/S00214-008-0440-9  0.319
2007 Gonzales JM, Distasio R, Periana RA, Goddard WA, Oxgaard J. Methylrhenium trioxide revisited: mechanisms for nonredox oxygen insertion in an M-CH3 bond. Journal of the American Chemical Society. 129: 15794-804. PMID 18052160 DOI: 10.1021/Ja0714742  0.515
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  0.622
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  0.615
2007 Keith JA, Nielsen RJ, Oxgaard J, Goddard WA. Unraveling the Wacker oxidation mechanisms. Journal of the American Chemical Society. 129: 12342-3. PMID 17880213 DOI: 10.1021/Ja072400T  0.792
2007 Keith JA, Behenna DC, Mohr JT, Ma S, Marinescu SC, Oxgaard J, Stoltz BM, Goddard WA. The inner-sphere process in the enantioselective Tsuji allylation reaction with (S)-t-Bu-phosphinooxazoline ligands. Journal of the American Chemical Society. 129: 11876-7. PMID 17824701 DOI: 10.1021/Ja070516J  0.733
2007 Li Y, Zhu F, Vaidehi N, Goddard WA, Sheinerman F, Reiling S, Morize I, Mu L, Harris K, Ardati A, Laoui A. Prediction of the 3D structure and dynamics of human DP G-protein coupled receptor bound to an agonist and an antagonist. Journal of the American Chemical Society. 129: 10720-31. PMID 17691773 DOI: 10.1021/Ja070865D  0.485
2007 Keith JM, Goddard WA, Oxgaard J. Pd-mediated activation of molecular oxygen: Pd(0) versus direct insertion. Journal of the American Chemical Society. 129: 10361-9. PMID 17676735 DOI: 10.1021/Ja070462D  0.549
2007 Deng WQ, Matsuda Y, Goddard WA. Bifunctional anchors connecting carbon nanotubes to metal electrodes for improved nanoelectronics. Journal of the American Chemical Society. 129: 9834-5. PMID 17658880 DOI: 10.1021/Ja061443R  0.519
2007 Maiti PK, Pascal TA, Goddard WA. Understanding DNA based nanostructures. Journal of Nanoscience and Nanotechnology. 7: 1712-20. PMID 17654928 DOI: 10.1166/Jnn.2007.704  0.331
2007 Heo J, Han SK, Vaidehi N, Wendel J, Kekenes-Huskey P, Goddard WA. Prediction of the 3D structure of FMRF-amide neuropeptides bound to the mouse MrgC11 GPCR and experimental validation Chembiochem. 8: 1527-1539. PMID 17647204 DOI: 10.1002/Cbic.200700188  0.623
2007 Han SS, Deng WQ, Goddard WA. Improved designs of metal-organic frameworks for hydrogen storage. Angewandte Chemie (International Ed. in English). 46: 6289-92. PMID 17639517 DOI: 10.1002/Anie.200700303  0.557
2007 Bryantsev VS, Diallo MS, Goddard WA. pKa calculations of aliphatic amines, diamines, and aminoamides via density functional theory with a Poisson-Boltzmann continuum solvent model. The Journal of Physical Chemistry. A. 111: 4422-30. PMID 17469810 DOI: 10.1021/Jp071040T  0.326
2007 Ikeda T, Saha S, Aprahamian I, Leung KC, Williams A, Deng WQ, Flood AH, Goddard WA, Stoddart JF. Toward electrochemically controllable tristable three-station [2]catenanes. Chemistry, An Asian Journal. 2: 76-93. PMID 17441141 DOI: 10.1002/Asia.200600355  0.527
2007 Hirani B, Li J, Djurovich PI, Yousufuddin M, Oxgaard J, Persson P, Wilson SR, Bau R, Goddard WA, Thompson ME. Cyclometallated iridium and platinum complexes with noninnocent ligands. Inorganic Chemistry. 46: 3865-75. PMID 17439204 DOI: 10.1021/Ic061556B  0.332
2007 Cozmuta I, Blanco M, Goddard WA. Gas sorption and barrier properties of polymeric membranes from molecular dynamics and Monte Carlo simulations. The Journal of Physical Chemistry. B. 111: 3151-66. PMID 17388466 DOI: 10.1021/Jp062942H  0.351
2007 Jang SS, Goddard WA, Kalani MY. Mechanical and transport properties of the poly(ethylene oxide)-poly(acrylic acid) double network hydrogel from molecular dynamic simulations. The Journal of Physical Chemistry. B. 111: 1729-37. PMID 17249716 DOI: 10.1021/Jp0656330  0.69
2007 Ma Q, Chakraborty D, Faglioni F, Muller RP, Goddard WA, Harris T, Campbell C, Tang Y. Alkylation of phenol: a mechanistic view. The Journal of Physical Chemistry. A. 110: 2246-52. PMID 16466262 DOI: 10.1021/Jp0560213  0.343
2007 Faglioni F, Goddard WA. Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption. The Journal of Chemical Physics. 122: 14704. PMID 15638688 DOI: 10.1063/1.1814938  0.304
2007 Zhang Q, Qi Y, Hector LG, Cagin T, Goddard WA. Origin of static friction and its relationship to adhesion at the atomic scale Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.144114  0.464
2007 Su H, Nielsen RJ, Van Duin ACT, Goddard WA. Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.134107  0.703
2007 Oxgaard J, Tenn WJ, Nielsen RJ, Periana RA, Goddard WA. Mechanistic analysis of iridium heteroatom C-H activation: Evidence for an internal electrophilic substitution mechanism Organometallics. 26: 1565-1567. DOI: 10.1021/Om061189B  0.698
2007 Gonzales JM, Oxgaard J, Periana RA, Goddard WA. Methane activation with rhenium catalysts. 1. Bidentate oxygenated ligands Organometallics. 26: 1505-1511. DOI: 10.1021/Om0606901  0.464
2007 Matsuda Y, Deng W, Goddard WA. Contact Resistance Properties between Nanotubes and Various Metals from Quantum Mechanics The Journal of Physical Chemistry C. 111: 11113-11116. DOI: 10.1021/Jp072794A  0.527
2007 Cheng MJ, Chenoweth K, Oxgaard J, Van Duin A, Goddard WA. Single-site vanadyl activation, functionalization, and reoxidation reaction mechanism for propane oxidative dehydrogenation on the cubic v 4O10 cluster Journal of Physical Chemistry C. 111: 5115-5127. DOI: 10.1021/Jp0663917  0.328
2007 Jang SS, Goddard WA. Structures and transport properties of hydrated water-soluble dendrimer-grafted polymer membranes for application to polymer electrolyte membrane fuel cells: Classical molecular dynamics approach Journal of Physical Chemistry C. 111: 2759-2769. DOI: 10.1021/Jp066014U  0.685
2007 Kim Y, Goddard WA. Efficiency of π−π Tunneling in [2]Rotaxane Molecular Electronic Switches The Journal of Physical Chemistry C. 111: 4831-4837. DOI: 10.1021/Jp065302N  0.493
2007 Nakano A, Kalia RK, Nomura K, Sharma A, Vashishta P, Shimojo F, van Duin AC, Goddard WA, Biswas R, Srivastava D. A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions Computational Materials Science. 38: 642-652. DOI: 10.1016/J.Commatsci.2006.04.012  0.323
2007 Heo J, Han S, Vaidehi N, Wendel J, Kekenes-Huskey P, Goddard WA. Cover Picture: Prediction of the 3D Structure of FMRF-amide Neuropeptides Bound to the Mouse MrgC11 GPCR and Experimental Validation (ChemBioChem 13/2007) Chembiochem. 8: 1469-1469. DOI: 10.1002/Cbic.200790042  0.622
2006 Keith JM, Muller RP, Kemp RA, Goldberg KI, Goddard WA, Oxgaard J. Mechanism of direct molecular oxygen insertion in a palladium(II)-hydride bond. Inorganic Chemistry. 45: 9631-3. PMID 17112254 DOI: 10.1021/Ic061392Z  0.584
2006 Zhang Q, Cagin T, Goddard WA. The ferroelectric and cubic phases in BaTiO3 ferroelectrics are also antiferroelectric. Proceedings of the National Academy of Sciences of the United States of America. 103: 14695-700. PMID 17001003 DOI: 10.1073/Pnas.0606612103  0.591
2006 Li Y, Goddard WA. Continuous self-avoiding walk with application to the description of polymer chains. The Journal of Physical Chemistry. B. 110: 18134-7. PMID 16970426 DOI: 10.1021/Jp064374B  0.478
2006 Nielsen RJ, Goddard WA. Mechanism of the aerobic oxidation of alcohols by palladium complexes of N-heterocyclic carbenes. Journal of the American Chemical Society. 128: 9651-60. PMID 16866517 DOI: 10.1021/Ja060915Z  0.639
2006 Vaidehi N, Schlyer S, Trabanino RJ, Floriano WB, Abrol R, Sharma S, Kochanny M, Koovakat S, Dunning L, Liang M, Fox JM, de Mendonça FL, Pease JE, Goddard WA, Horuk R. Predictions of CCR1 chemokine receptor structure and BX 471 antagonist binding followed by experimental validation. The Journal of Biological Chemistry. 281: 27613-20. PMID 16837468 DOI: 10.1074/Jbc.M601389200  0.487
2006 Conley BL, Ganesh SK, Gonzales JM, Tenn WJ, Young KJ, Oxgaard J, Goddard WA, Periana RA. Facile functionalization of a metal carbon bond by O-atom transfer. Journal of the American Chemical Society. 128: 9018-9. PMID 16834359 DOI: 10.1021/Ja062417W  0.477
2006 Ziatdinov VR, Oxgaard J, Mironov OA, Young KJ, Goddard WA, Periana RA. Carboxylic solvents and O-donor ligand effects on CH activation by Pt(II). Journal of the American Chemical Society. 128: 7404-5. PMID 16756270 DOI: 10.1021/Ja060973K  0.497
2006 Tong C, Blanco M, Goddard WA, Seinfeld JH. Secondary organic aerosol formation by heterogeneous reactions of aldehydes and ketones: a quantum mechanical study. Environmental Science & Technology. 40: 2333-8. PMID 16646470 DOI: 10.1021/Es0519785  0.322
2006 Jang SS, Goddard WA. Structures and properties of Newton black films characterized using molecular dynamics simulations. The Journal of Physical Chemistry. B. 110: 7992-8001. PMID 16610899 DOI: 10.1021/Jp056685C  0.682
2006 Jang YH, Goddard WA. Mechanism of oxidative shuttling for [2]rotaxane in a Stoddart-Heath molecular switch: density functional theory study with continuum-solvation model. The Journal of Physical Chemistry. B. 110: 7660-5. PMID 16610857 DOI: 10.1021/Jp055473C  0.311
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  0.641
2006 Jacob T, Goddard WA. Water formation on Pt and Pt-based alloys: a theoretical description of a catalytic reaction. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 992-1005. PMID 16596695 DOI: 10.1002/Cphc.200500613  0.654
2006 Spijker P, Vaidehi N, Freddolino PL, Hilbers PA, Goddard WA. Dynamic behavior of fully solvated beta2-adrenergic receptor, embedded in the membrane with bound agonist or antagonist. Proceedings of the National Academy of Sciences of the United States of America. 103: 4882-7. PMID 16551744 DOI: 10.1073/Pnas.0511329103  0.303
2006 Keith JA, Oxgaard J, Goddard WA. Inaccessibility of beta-hydride elimination from -OH functional groups in Wacker-type oxidation. Journal of the American Chemical Society. 128: 3132-3. PMID 16522079 DOI: 10.1021/Ja0533139  0.733
2006 McClendon CL, Vaidehi N, Kam VW, Zhang D, Goddard WA. Fidelity of seryl-tRNA synthetase to binding of natural amino acids from HierDock first principles computations. Protein Engineering, Design & Selection : Peds. 19: 195-203. PMID 16517553 DOI: 10.1093/Protein/Gzl001  0.501
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  0.614
2006 Maiti PK, Pascal TA, Vaidehi N, Heo J, Goddard WA. Atomic-level simulations of seeman DNA nanostructures: the paranemic crossover in salt solution. Biophysical Journal. 90: 1463-79. PMID 16478709 DOI: 10.1529/Biophysj.105.064733  0.312
2006 Kang JK, Lee JY, Muller RP, Goddard WA. Hydrogen storage in LiAlH4: predictions of the crystal structures and reaction mechanisms of intermediate phases from quantum mechanics. The Journal of Chemical Physics. 121: 10623-33. PMID 15549945 DOI: 10.1063/1.1795731  0.543
2006 Xu X, Goddard WA. The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems. The Journal of Chemical Physics. 121: 4068-82. PMID 15332952 DOI: 10.1063/1.1771632  0.336
2006 Duan G, Xu D, Zhang Q, Zhang G, Cagin T, Johnson WL, Goddard WA. Erratum: Molecular dynamics study of the binaryCu46Zr54metallic glass motivated by experiments: Glass formation and atomic-level structure [Phys. Rev. B71, 224208 (2005)] Physical Review B. 74. DOI: 10.1103/Physrevb.74.019901  0.448
2006 Kim YH, Tahir-Kheli J, Schultz PA, Goddard WA. First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices: Application to hexanedithiolate devices Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.235419  0.479
2006 Su H, Goddard WA, Zhao Y. Dynamic friction force in a carbon peapod oscillator Nanotechnology. 17: 5691-5695. DOI: 10.1088/0957-4484/17/22/026  0.457
2006 Goddard W, Merinov B, Van Duin A, Jacob T, Blanco M, Molinero V, Jang SS, Jang YH. Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes Molecular Simulation. 32: 251-268. DOI: 10.1080/08927020600599709  0.768
2006 Zhang Q, Goddard WA. Charge and polarization distributions at the 90° domain wall in barium titanate ferroelectric Applied Physics Letters. 89: 182903. DOI: 10.1063/1.2374676  0.581
2006 Duan G, Lind ML, Demetriou MD, Johnson WL, Goddard WA, Çagin T, Samwer K. Strong configurational dependence of elastic properties for a binary model metallic glass Applied Physics Letters. 89. DOI: 10.1063/1.2360203  0.46
2006 Kim YH, Jang SS, Goddard WA. Possible performance improvement in [2]catenane molecular electronic switches Applied Physics Letters. 88. DOI: 10.1063/1.2195087  0.729
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