Advanced Search
Display options
Filter resources
Text Availability
Article type
Publication date
Species
Language
Sex
Age
Showing 1 to 12 of 586 entries
Sorted by: Best Match Show Resources per page
Correction: Phase stability in nanoscale material systems: extension from bulk phase diagrams.

Nanoscale

Bajaj S, Haverty MG, Arróyave R, Goddard WA, Shankar S.
PMID: 26584203
Nanoscale. 2015 Dec 28;7(48):20776. doi: 10.1039/c5nr90199e. Epub 2015 Nov 19.

Correction for 'Phase stability in nanoscale material systems: extension from bulk phase diagrams' by Saurabh Bajaj et al., Nanoscale, 2015, 7, 9868-9877.

Cite
Bajaj S, Haverty MG, Arróyave R, et al. Correction: Phase stability in nanoscale material systems: extension from bulk phase diagrams. Nanoscale. 2015;7(48):20776doi: 10.1039/c5nr90199e.
Bajaj, S., Haverty, M. G., Arróyave, R., Goddard, W. A., & Shankar, S. (2015). Correction: Phase stability in nanoscale material systems: extension from bulk phase diagrams. Nanoscale, 7(48), 20776. https://doi.org/10.1039/c5nr90199e
Bajaj, Saurabh, et al. "Correction: Phase stability in nanoscale material systems: extension from bulk phase diagrams." Nanoscale vol. 7,48 (2015): 20776. doi: https://doi.org/10.1039/c5nr90199e
Bajaj S, Haverty MG, Arróyave R, Goddard WA, Shankar S. Correction: Phase stability in nanoscale material systems: extension from bulk phase diagrams. Nanoscale. 2015 Dec 28;7(48):20776. doi: 10.1039/c5nr90199e. Epub 2015 Nov 19. PMID: 26584203.
Copy Download .nbib Format: NLM
Nucleation of amorphous shear bands at nanotwins in boron suboxide.

Nature communications

An Q, Reddy KM, Qian J, Hemker KJ, Chen MW, Goddard WA.
PMID: 27001922
Nat Commun. 2016 Mar 22;7:11001. doi: 10.1038/ncomms11001.

The roles of grain boundaries and twin boundaries in mechanical properties are well understood for metals and alloys. However, for covalent solids, their roles in deformation response to applied stress are not established. Here we characterize the nanotwins in...

Cite
An Q, Reddy KM, Qian J, et al. Nucleation of amorphous shear bands at nanotwins in boron suboxide. Nat Commun. 2016;7:11001doi: 10.1038/ncomms11001.
An, Q., Reddy, K. M., Qian, J., Hemker, K. J., Chen, M. W., & Goddard, W. A. (2016). Nucleation of amorphous shear bands at nanotwins in boron suboxide. Nature communications, 711001. https://doi.org/10.1038/ncomms11001
An, Qi, et al. "Nucleation of amorphous shear bands at nanotwins in boron suboxide." Nature communications vol. 7 (2016): 11001. doi: https://doi.org/10.1038/ncomms11001
An Q, Reddy KM, Qian J, Hemker KJ, Chen MW, Goddard WA. Nucleation of amorphous shear bands at nanotwins in boron suboxide. Nat Commun. 2016 Mar 22;7:11001. doi: 10.1038/ncomms11001. PMID: 27001922; PMCID: PMC4804168.
Copy Download .nbib Format: NLM
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

Cheng MJ, Goddard WA.
PMID: 26423704
J Am Chem Soc. 2015 Oct 21;137(41):13224-7. doi: 10.1021/jacs.5b07073. Epub 2015 Oct 09.

We used density functional theory quantum mechanics with periodic boundary conditions to determine the atomistic mechanism underlying catalytic activation of propane by the M1 phase of Mo-V-Nb-Te-O mixed metal oxides. We find that propane is activated by Te═O through...

Cite
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. J Am Chem Soc. 2015;137(41):13224-7doi: 10.1021/jacs.5b07073.
Cheng, M. J., & Goddard, W. A. (2015). 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(41), 13224-7. https://doi.org/10.1021/jacs.5b07073
Cheng, Mu-Jeng, and Goddard, William A. "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 vol. 137,41 (2015): 13224-7. doi: https://doi.org/10.1021/jacs.5b07073
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. J Am Chem Soc. 2015 Oct 21;137(41):13224-7. doi: 10.1021/jacs.5b07073. Epub 2015 Oct 09. PMID: 26423704.
Copy Download .nbib Format: NLM
Ruffling in a Series of Nickel(II) meso-Tetrasubstituted Porphyrins as a Model for the Conserved Ruffling of the Heme of Cytochromes c.

Journal of the American Chemical Society

Jentzen W, Simpson MC, Hobbs JD, Song X, Ema T, Nelson NY, Medforth CJ, Smith KM, Veyrat M, Mazzanti M, Ramasseul R, Marchon JC, Takeuchi T, Goddard WA, Shelnutt JA.
PMID: 27275517
J Am Chem Soc. 1995 Nov 01;117(45):11085-97. doi: 10.1021/ja00150a008.

No abstract available.

Cite
Jentzen W, Simpson MC, Hobbs JD, et al. Ruffling in a Series of Nickel(II) meso-Tetrasubstituted Porphyrins as a Model for the Conserved Ruffling of the Heme of Cytochromes c. J Am Chem Soc. 1995;117(45):11085-97doi: 10.1021/ja00150a008.
Jentzen, W., Simpson, M. C., Hobbs, J. D., Song, X., Ema, T., Nelson, N. Y., Medforth, C. J., Smith, K. M., Veyrat, M., Mazzanti, M., Ramasseul, R., Marchon, J. C., Takeuchi, T., Goddard, W. A., & Shelnutt, J. A. (1995). Ruffling in a Series of Nickel(II) meso-Tetrasubstituted Porphyrins as a Model for the Conserved Ruffling of the Heme of Cytochromes c. Journal of the American Chemical Society, 117(45), 11085-97. https://doi.org/10.1021/ja00150a008
Jentzen, W, et al. "Ruffling in a Series of Nickel(II) meso-Tetrasubstituted Porphyrins as a Model for the Conserved Ruffling of the Heme of Cytochromes c." Journal of the American Chemical Society vol. 117,45 (1995): 11085-97. doi: https://doi.org/10.1021/ja00150a008
Jentzen W, Simpson MC, Hobbs JD, Song X, Ema T, Nelson NY, Medforth CJ, Smith KM, Veyrat M, Mazzanti M, Ramasseul R, Marchon JC, Takeuchi T, Goddard WA, Shelnutt JA. Ruffling in a Series of Nickel(II) meso-Tetrasubstituted Porphyrins as a Model for the Conserved Ruffling of the Heme of Cytochromes c. J Am Chem Soc. 1995 Nov 01;117(45):11085-97. doi: 10.1021/ja00150a008. PMID: 27275517.
Copy Download .nbib Format: NLM
Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics.

Physical chemistry chemical physics : PCCP

Guo D, Zybin SV, An Q, Goddard WA, Huang F.
PMID: 26688211
Phys Chem Chem Phys. 2016 Jan 21;18(3):2015-22. doi: 10.1039/c5cp04516a. Epub 2015 Dec 21.

The combustion or detonation of reacting materials at high temperature and pressure can be characterized by the Chapman-Jouguet (CJ) state that describes the chemical equilibrium of the products at the end of the reaction zone of the detonation wave...

Cite
Guo D, Zybin SV, An Q, et al. Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics. Phys Chem Chem Phys. 2015;18(3):2015-22doi: 10.1039/c5cp04516a.
Guo, D., Zybin, S. V., An, Q., Goddard, W. A., & Huang, F. (2016). Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics. Physical chemistry chemical physics : PCCP, 18(3), 2015-22. https://doi.org/10.1039/c5cp04516a
Guo, Dezhou, et al. "Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics." Physical chemistry chemical physics : PCCP vol. 18,3 (2016): 2015-22. doi: https://doi.org/10.1039/c5cp04516a
Guo D, Zybin SV, An Q, Goddard WA, Huang F. Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics. Phys Chem Chem Phys. 2016 Jan 21;18(3):2015-22. doi: 10.1039/c5cp04516a. Epub 2015 Dec 21. PMID: 26688211.
Copy Download .nbib Format: NLM
Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry.

The Journal of chemical physics

Sundararaman R, Goddard WA, Arias TA.
PMID: 28330356
J Chem Phys. 2017 Mar 21;146(11):114104. doi: 10.1063/1.4978411.

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes...

Cite
Sundararaman R, Goddard WA, Arias TA. Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry. J Chem Phys. 2017;146(11):114104doi: 10.1063/1.4978411.
Sundararaman, R., Goddard, W. A., & Arias, T. A. (2017). Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry. The Journal of chemical physics, 146(11), 114104. https://doi.org/10.1063/1.4978411
Sundararaman, Ravishankar, et al. "Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry." The Journal of chemical physics vol. 146,11 (2017): 114104. doi: https://doi.org/10.1063/1.4978411
Sundararaman R, Goddard WA, Arias TA. Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry. J Chem Phys. 2017 Mar 21;146(11):114104. doi: 10.1063/1.4978411. PMID: 28330356.
Copy Download .nbib Format: NLM
Nonequilibrium molecular dynamics simulations of nanoconfined fluids at solid-liquid interfaces.

The Journal of chemical physics

Morciano M, Fasano M, Nold A, Braga C, Yatsyshin P, Sibley DN, Goddard BD, Chiavazzo E, Asinari P, Kalliadasis S.
PMID: 28668055
J Chem Phys. 2017 Jun 28;146(24):244507. doi: 10.1063/1.4986904.

We investigate the hydrodynamic properties of a Lennard-Jones fluid confined to a nanochannel using molecular dynamics simulations. For channels of different widths and hydrophilic-hydrophobic surface wetting properties, profiles of the fluid density, stress, and viscosity across the channel are...

Cite
Morciano M, Fasano M, Nold A, et al. Nonequilibrium molecular dynamics simulations of nanoconfined fluids at solid-liquid interfaces. J Chem Phys. 2017;146(24):244507doi: 10.1063/1.4986904.
Morciano, M., Fasano, M., Nold, A., Braga, C., Yatsyshin, P., Sibley, D. N., Goddard, B. D., Chiavazzo, E., Asinari, P., & Kalliadasis, S. (2017). Nonequilibrium molecular dynamics simulations of nanoconfined fluids at solid-liquid interfaces. The Journal of chemical physics, 146(24), 244507. https://doi.org/10.1063/1.4986904
Morciano, M, et al. "Nonequilibrium molecular dynamics simulations of nanoconfined fluids at solid-liquid interfaces." The Journal of chemical physics vol. 146,24 (2017): 244507. doi: https://doi.org/10.1063/1.4986904
Morciano M, Fasano M, Nold A, Braga C, Yatsyshin P, Sibley DN, Goddard BD, Chiavazzo E, Asinari P, Kalliadasis S. Nonequilibrium molecular dynamics simulations of nanoconfined fluids at solid-liquid interfaces. J Chem Phys. 2017 Jun 28;146(24):244507. doi: 10.1063/1.4986904. PMID: 28668055.
Copy Download .nbib Format: NLM
Micro- and Macromechanical Properties of Thermoelectric Lead Chalcogenides.

ACS applied materials & interfaces

Li G, Aydemir U, Duan B, Agne MT, Wang H, Wood M, Zhang Q, Zhai P, Goddard WA, Snyder GJ.
PMID: 29098851
ACS Appl Mater Interfaces. 2017 Nov 22;9(46):40488-40496. doi: 10.1021/acsami.7b15651. Epub 2017 Nov 13.

Both n- and p-type lead telluride (PbTe)-based thermoelectric (TE) materials display high TE efficiency, but the low fracture strength may limit their commercial applications. To find ways to improve these macroscopic mechanical properties, we report here the ideal strength...

Cite
Li G, Aydemir U, Duan B, et al. Micro- and Macromechanical Properties of Thermoelectric Lead Chalcogenides. ACS Appl Mater Interfaces. 2017;9(46):40488-40496doi: 10.1021/acsami.7b15651.
Li, G., Aydemir, U., Duan, B., Agne, M. T., Wang, H., Wood, M., Zhang, Q., Zhai, P., Goddard, W. A., & Snyder, G. J. (2017). Micro- and Macromechanical Properties of Thermoelectric Lead Chalcogenides. ACS applied materials & interfaces, 9(46), 40488-40496. https://doi.org/10.1021/acsami.7b15651
Li, Guodong, et al. "Micro- and Macromechanical Properties of Thermoelectric Lead Chalcogenides." ACS applied materials & interfaces vol. 9,46 (2017): 40488-40496. doi: https://doi.org/10.1021/acsami.7b15651
Li G, Aydemir U, Duan B, Agne MT, Wang H, Wood M, Zhang Q, Zhai P, Goddard WA, Snyder GJ. Micro- and Macromechanical Properties of Thermoelectric Lead Chalcogenides. ACS Appl Mater Interfaces. 2017 Nov 22;9(46):40488-40496. doi: 10.1021/acsami.7b15651. Epub 2017 Nov 13. PMID: 29098851.
Copy Download .nbib Format: NLM
Atomic-Level Understanding of "Asymmetric Twins" in Boron Carbide.

Physical review letters

Xie KY, An Q, Toksoy MF, McCauley JW, Haber RA, Goddard WA, Hemker KJ.
PMID: 26551123
Phys Rev Lett. 2015 Oct 23;115(17):175501. doi: 10.1103/PhysRevLett.115.175501. Epub 2015 Oct 20.

Recent observations of planar defects in boron carbide have been shown to deviate from perfect mirror symmetry and are referred to as "asymmetric twins." Here, we demonstrate that these asymmetric twins are really phase boundaries that form in stoichiometric...

Cite
Xie KY, An Q, Toksoy MF, et al. Atomic-Level Understanding of "Asymmetric Twins" in Boron Carbide. Phys Rev Lett. 2015;115(17):175501doi: 10.1103/PhysRevLett.115.175501.
Xie, K. Y., An, Q., Toksoy, M. F., McCauley, J. W., Haber, R. A., Goddard, W. A., & Hemker, K. J. (2015). Atomic-Level Understanding of "Asymmetric Twins" in Boron Carbide. Physical review letters, 115(17), 175501. https://doi.org/10.1103/PhysRevLett.115.175501
Xie, Kelvin Y, et al. "Atomic-Level Understanding of "Asymmetric Twins" in Boron Carbide." Physical review letters vol. 115,17 (2015): 175501. doi: https://doi.org/10.1103/PhysRevLett.115.175501
Xie KY, An Q, Toksoy MF, McCauley JW, Haber RA, Goddard WA, Hemker KJ. Atomic-Level Understanding of "Asymmetric Twins" in Boron Carbide. Phys Rev Lett. 2015 Oct 23;115(17):175501. doi: 10.1103/PhysRevLett.115.175501. Epub 2015 Oct 20. PMID: 26551123.
Copy Download .nbib Format: NLM
Solvation effects on the band edge positions of photocatalysts from first principles.

Physical chemistry chemical physics : PCCP

Ping Y, Sundararaman R, Goddard WA.
PMID: 26513300
Phys Chem Chem Phys. 2015 Nov 11;17(45):30499-509. doi: 10.1039/c5cp05740j.

The band edge positions of photocatalysts relative to the redox potentials of water play an important role in determining the efficiency of photoelectrochemical cells. These band positions depend on the structure of the solid-liquid interface, but direct ab initio...

Cite
Ping Y, Sundararaman R, Goddard WA. Solvation effects on the band edge positions of photocatalysts from first principles. Phys Chem Chem Phys. 2015;17(45):30499-509doi: 10.1039/c5cp05740j.
Ping, Y., Sundararaman, R., & Goddard, W. A. (2015). Solvation effects on the band edge positions of photocatalysts from first principles. Physical chemistry chemical physics : PCCP, 17(45), 30499-509. https://doi.org/10.1039/c5cp05740j
Ping, Yuan, et al. "Solvation effects on the band edge positions of photocatalysts from first principles." Physical chemistry chemical physics : PCCP vol. 17,45 (2015): 30499-509. doi: https://doi.org/10.1039/c5cp05740j
Ping Y, Sundararaman R, Goddard WA. Solvation effects on the band edge positions of photocatalysts from first principles. Phys Chem Chem Phys. 2015 Nov 11;17(45):30499-509. doi: 10.1039/c5cp05740j. PMID: 26513300.
Copy Download .nbib Format: NLM
Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model.

Journal of chemical theory and computation

Huang SN, Pascal TA, Goddard WA, Maiti PK, Lin ST.
PMID: 26596450
J Chem Theory Comput. 2011 Jun 14;7(6):1893-901. doi: 10.1021/ct200211b. Epub 2011 May 25.

The two-phase thermodynamic (2PT) model is used to determine the absolute entropy and energy of carbon dioxide over a wide range of conditions from molecular dynamics trajectories. The 2PT method determines the thermodynamic properties by applying the proper statistical...

Cite
Huang SN, Pascal TA, Goddard WA, et al. Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model. J Chem Theory Comput. 2011;7(6):1893-901doi: 10.1021/ct200211b.
Huang, S. N., Pascal, T. A., Goddard, W. A., Maiti, P. K., & Lin, S. T. (2011). Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model. Journal of chemical theory and computation, 7(6), 1893-901. https://doi.org/10.1021/ct200211b
Huang, Shao-Nung, et al. "Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model." Journal of chemical theory and computation vol. 7,6 (2011): 1893-901. doi: https://doi.org/10.1021/ct200211b
Huang SN, Pascal TA, Goddard WA, Maiti PK, Lin ST. Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model. J Chem Theory Comput. 2011 Jun 14;7(6):1893-901. doi: 10.1021/ct200211b. Epub 2011 May 25. PMID: 26596450.
Copy Download .nbib Format: NLM
Adaptive accelerated ReaxFF reactive dynamics with validation from simulating hydrogen combustion.

Journal of the American Chemical Society

Cheng T, Jaramillo-Botero A, Goddard WA, Sun H.
PMID: 24885152
J Am Chem Soc. 2014 Jul 02;136(26):9434-42. doi: 10.1021/ja5037258. Epub 2014 Jun 23.

We develop here the methodology for dramatically accelerating the ReaxFF reactive force field based reactive molecular dynamics (RMD) simulations through use of the bond boost concept (BB), which we validate here for describing hydrogen combustion. The bond order, undercoordination,...

Cite
Cheng T, Jaramillo-Botero A, Goddard WA, et al. Adaptive accelerated ReaxFF reactive dynamics with validation from simulating hydrogen combustion. J Am Chem Soc. 2014;136(26):9434-42doi: 10.1021/ja5037258.
Cheng, T., Jaramillo-Botero, A., Goddard, W. A., & Sun, H. (2014). Adaptive accelerated ReaxFF reactive dynamics with validation from simulating hydrogen combustion. Journal of the American Chemical Society, 136(26), 9434-42. https://doi.org/10.1021/ja5037258
Cheng, Tao, et al. "Adaptive accelerated ReaxFF reactive dynamics with validation from simulating hydrogen combustion." Journal of the American Chemical Society vol. 136,26 (2014): 9434-42. doi: https://doi.org/10.1021/ja5037258
Cheng T, Jaramillo-Botero A, Goddard WA, Sun H. Adaptive accelerated ReaxFF reactive dynamics with validation from simulating hydrogen combustion. J Am Chem Soc. 2014 Jul 02;136(26):9434-42. doi: 10.1021/ja5037258. Epub 2014 Jun 23. PMID: 24885152.
Copy Download .nbib Format: NLM
Showing 1 to 12 of 586 entries