| Year |
Citation |
Score |
| 2019 |
Panapitiya G, Avendaño-Franco G, Lewis JP. Structural and electronic properties of Fe-doped silver delafossites: AgAl1−xFexO2 and AgGa1−xFexO2 (x = 1–5%) Computational Materials Science. 170: 109173. DOI: 10.1016/J.Commatsci.2019.109173 |
0.324 |
|
| 2018 |
Panapitiya G, Wang H, Chen Y, Hussain E, Jin R, Lewis JP. Structural and catalytic properties of the AuAg(SCH) (x = 6, 7, 8) nanocluster. Physical Chemistry Chemical Physics : Pccp. PMID 29762613 DOI: 10.1039/C7Cp07295C |
0.307 |
|
| 2016 |
Mendieta-Moreno JI, Trabada DG, Mendieta J, Lewis JP, Gómez-Puertas P, Ortega J. Quantum Mechanics / Molecular Mechanics Free Energy Maps and Nonadiabatic Simulations for a Photochemical Reaction in DNA: Cyclobutane Thymine Dimer. The Journal of Physical Chemistry Letters. PMID 27768300 DOI: 10.1021/Acs.Jpclett.6B02168 |
0.322 |
|
| 2016 |
Zobač V, Lewis JP, Jelínek P. Non-adiabatic molecular dynamic simulations of opening reaction of molecular junctions. Nanotechnology. 27: 285202. PMID 27255903 DOI: 10.1088/0957-4484/27/28/285202 |
0.324 |
|
| 2015 |
Zoba? V, Lewis JP, Abad E, Mendieta-Moreno JI, Hapala P, Jelínek P, Ortega J. Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 27: 175002. PMID 25791682 DOI: 10.1088/0953-8984/27/17/175002 |
0.356 |
|
| 2014 |
Mendieta-Moreno JI, Walker RC, Lewis JP, Gómez-Puertas P, Mendieta J, Ortega J. fireball/amber: An Efficient Local-Orbital DFT QM/MM Method for Biomolecular Systems. Journal of Chemical Theory and Computation. 10: 2185-93. PMID 26580543 DOI: 10.1021/Ct500033W |
0.319 |
|
| 2014 |
Neukirch AJ, Shamberger LC, Abad E, Haycock BJ, Wang H, Ortega J, Prezhdo OV, Lewis JP. Nonadiabatic Ensemble Simulations of cis-Stilbene and cis-Azobenzene Photoisomerization. Journal of Chemical Theory and Computation. 10: 14-23. PMID 26579888 DOI: 10.1021/Ct4009816 |
0.324 |
|
| 2014 |
Haycock BJ, Kylee Rice M, Lewis JP. High-throughput calculations of alloyed delafossite materials: Application to CuGa1-xFexO2 Computational Materials Science. 86: 155-164. DOI: 10.1016/J.Commatsci.2014.01.024 |
0.329 |
|
| 2014 |
Haycock BJ, Lander G, Rice MK, Prasai K, Prasai B, Drabold DA, Lewis JP. High-throughput evaluation in nitrogen doping of amorphous titanium dioxide Physica Status Solidi (B) Basic Research. 251: 1225-1230. DOI: 10.1002/Pssb.201451010 |
0.655 |
|
| 2013 |
Abad E, Lewis JP, Zoba? V, Hapala P, Jelínek P, Ortega J. Calculation of non-adiabatic coupling vectors in a local-orbital basis set. The Journal of Chemical Physics. 138: 154106. PMID 23614411 DOI: 10.1063/1.4801511 |
0.355 |
|
| 2012 |
Scott AM, Petrova T, Odbadrakh K, Nicholson DM, Fuentes-Cabrera M, Lewis JP, Hill FC, Leszczynski J. Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be). Journal of Molecular Modeling. 18: 3363-78. PMID 22271094 DOI: 10.1007/S00894-011-1338-3 |
0.326 |
|
| 2012 |
Carr JA, Wang H, Abraham A, Gullion T, Lewis JP. L -cysteine interaction with Au55 nanoparticle Journal of Physical Chemistry C. 116: 25816-25823. DOI: 10.1021/Jp308215N |
0.301 |
|
| 2012 |
Lekse JW, Underwood MK, Lewis JP, Matranga C. Synthesis, characterization, electronic structure, and photocatalytic behavior of CuGaO 2 and CuGa 1-xFe xO 2 (x = 0.05, 0.10, 0.15, 0.20) delafossites Journal of Physical Chemistry C. 116: 1865-1872. DOI: 10.1021/Jp2087225 |
0.302 |
|
| 2012 |
Prasai B, Cai B, Underwood MK, Lewis JP, Drabold DA. Properties of amorphous and crystalline titanium dioxide from first principles Journal of Materials Science. 47: 7515-7521. DOI: 10.1007/S10853-012-6439-6 |
0.664 |
|
| 2011 |
Drabold D, Demkov A, Lewis JP, Ortega J, Windl W, Lindsay S. Front Cover: Large-scale simulations in materials science (Phys. Status Solidi B 9/2011) Physica Status Solidi (B). 248: n/a-n/a. DOI: 10.1002/Pssb.201190027 |
0.718 |
|
| 2011 |
Lewis JP, Jelínek P, Ortega J, Demkov AA, Trabada DG, Haycock B, Wang H, Adams G, Tomfohr JK, Abad E, Drabold DA. Advances and applications in the FIREBALL ab initio tight-binding molecular-dynamics formalism Physica Status Solidi (B) Basic Research. 248: 1989-2007. DOI: 10.1002/Pssb.201147259 |
0.74 |
|
| 2010 |
Wu N, Wang J, Tafen de N, Wang H, Zheng JG, Lewis JP, Liu X, Leonard SS, Manivannan A. Shape-enhanced photocatalytic activity of single-crystalline anatase TiO(2) (101) nanobelts. Journal of the American Chemical Society. 132: 6679-85. PMID 20420405 DOI: 10.1021/Ja909456F |
0.329 |
|
| 2010 |
Xiong R, Keffer DJ, Fuentes-Cabrera M, Nicholson DM, Michalkova A, Petrova T, Leszczynski J, Odbadrakh K, Doss BL, Lewis JP. Effect of charge distribution on RDX adsorption in IRMOF-10. Langmuir : the Acs Journal of Surfaces and Colloids. 26: 5942-50. PMID 20205416 DOI: 10.1021/La9039013 |
0.313 |
|
| 2010 |
Odbadrakh K, Lewis JP, Nicholson DM. Interaction of the explosive molecules RDX and TATP with IRMOF-8 Journal of Physical Chemistry C. 114: 7535-7540. DOI: 10.1021/Jp906192G |
0.311 |
|
| 2010 |
Odbadrakh K, Lewis JP, Nicholson DM, Petrova T, Michalkova A, Leszczynski J. Interactions of cyclotrimethylene trinitramine (RDX) with metal-organic framework IRMOF-1 Journal of Physical Chemistry C. 114: 3732-3736. DOI: 10.1021/Jp905459H |
0.303 |
|
| 2010 |
Inam F, Lewis JP, Drabold DA. Hidden structure in amorphous solids Physica Status Solidi (a) Applications and Materials Science. 207: 599-604. DOI: 10.1002/Pssa.200982877 |
0.64 |
|
| 2009 |
Tafen DN, Lewis JP. Structure, stability, and electronic properties of thin TiO2 nanowires Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.014104 |
0.314 |
|
| 2009 |
Wang H, Cheatham TE, Gannett PM, Lewis JP. Differential electronic states observed during A-B DNA duplex conformational transitions Soft Matter. 5: 685-690. DOI: 10.1039/B800462E |
0.406 |
|
| 2008 |
Junkermeier CE, Lewis JP, Bryant GW. Ab initio tight-binding analysis of CdS nanocrystals Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.205125 |
0.372 |
|
| 2008 |
Ma N, Cooper BR, Lewis JP, Kang BS. Criteria for ductility in Cr alloys based on electronic structures Applied Physics Letters. 93. DOI: 10.1063/1.2981575 |
0.316 |
|
| 2008 |
Wang H, Stalnaker J, Chevreau H, Lewis JP. Potential of mean force calculations using ab initio tight-binding molecular dynamics: Application to N-NO2 bond dissociation in DMNA and HMX Chemical Physics Letters. 457: 26-30. DOI: 10.1016/J.Cplett.2008.03.064 |
0.702 |
|
| 2007 |
Stokes HT, Gunter J, Hatch DM, Dong J, Wang H, Lewis JP. Bilayer sliding mechanism for the wurtzite-to-rocksalt transition Physical Review B. 76: 12102. DOI: 10.1103/Physrevb.76.012102 |
0.511 |
|
| 2006 |
Wang H, Lewis JP. Second-generation photocatalytic materials: Anion-doped TiO2 Journal of Physics Condensed Matter. 18: 421-434. DOI: 10.1088/0953-8984/18/2/006 |
0.304 |
|
| 2005 |
Starikov EB, Lewis JP, Sankey OF. Base sequence effects on charge carrier generation in DNA: A theoretical study International Journal of Modern Physics B. 19: 4331-4357. DOI: 10.1142/S0217979205032802 |
0.54 |
|
| 2005 |
Jelínek P, Wang H, Lewis JP, Sankey OF, Ortega J. Multicenter approach to the exchange-correlation interactions in ab initio tight-binding methods Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.235101 |
0.557 |
|
| 2005 |
Hatch DM, Stokes HT, Dong J, Gunter J, Wang H, Lewis JP. Bilayer sliding mechanism for the zinc-blende to rocksalt transition in SiC Physical Review B. 71. DOI: 10.1103/Physrevb.71.184109 |
0.557 |
|
| 2005 |
Wang H, Lewis JP. Effects of dopant states on photoactivity in carbon-doped TiO2 Journal of Physics Condensed Matter. 17. DOI: 10.1088/0953-8984/17/21/L01 |
0.314 |
|
| 2005 |
Bruque N, Pandey RR, Lake RK, Wang H, Lewis JP. Electronic transport through a CNT-Pseudopeptide-CNT hybrid material Molecular Simulation. 31: 859-864. DOI: 10.1080/08927020500323879 |
0.321 |
|
| 2005 |
Wadati H, Okazaki K, Niimi Y, Fujimori A, Tabata H, Pikus J, Lewis JP. Photoemission study of poly(dA)–poly(dT) DNA: Experimental and theoretical approach to the electronic density of states Applied Physics Letters. 86: 23901. DOI: 10.1063/1.1850187 |
0.336 |
|
| 2004 |
Wang H, Lewis JP, Sankey OF. Band-gap tunneling states in DNA. Physical Review Letters. 93: 016401. PMID 15323997 DOI: 10.1103/Physrevlett.93.016401 |
0.528 |
|
| 2004 |
Stokes HT, Hatch DM, Dong J, Lewis JP. Mechanisms for the reconstructive phase transition between the B1 and B2 structure types in NaCl and PbS Physical Review B - Condensed Matter and Materials Physics. 69. DOI: 10.1103/Physrevb.69.174111 |
0.532 |
|
| 2003 |
Zhao M, Xia Y, Lewis JP, Zhang R. First-principles calculations for nitrogen-containing single-walled carbon nanotubes Journal of Applied Physics. 94: 2398-2402. DOI: 10.1063/1.1593798 |
0.315 |
|
| 2003 |
Lewis JP, Cheatham TE, Starikov EB, Wang H, Sankey OF. Dynamically amorphous character of electronic states in poly(dA)-poly(dT) DNA Journal of Physical Chemistry B. 107: 2581-2587. DOI: 10.1021/Jp026772U |
0.588 |
|
| 2003 |
Shellman SD, Lewis JP, Glaesemann KR, Sikorski K, Voth GA. Massively parallel linear-scaling algorithm in an ab initio local-orbital total-energy method Journal of Computational Physics. 188: 1-15. DOI: 10.1016/S0021-9991(03)00069-X |
0.338 |
|
| 2002 |
Lewis JP, Pikus J, Cheatham TE, Starikov EB, Wang H, Tomfohr J, Sankey OF. A comparison of electronic states in periodic and aperiodic poly(dA)-poly(dT) DNA Physica Status Solidi (B) Basic Research. 233: 90-100. DOI: 10.1002/1521-3951(200209)233:1<90::Aid-Pssb90>3.0.Co;2-F |
0.741 |
|
| 2001 |
Lewis JP, Glaesemann KR, Voth GA, Fritsch J, Demkov AA, Ortega J, Sankey OF. Further developments in the local-orbital density-functional-theory tight-binding method Physical Review B. 64: 195103. DOI: 10.1103/Physrevb.64.195103 |
0.622 |
|
| 2000 |
Lewis JP, Sewell TD, Evans RB, Voth GA. Electronic Structure Calculation of the Structures and Energies of the Three Pure Polymorphic Forms of Crystalline HMX The Journal of Physical Chemistry B. 104: 1009-1013. DOI: 10.1021/Jp9926037 |
0.371 |
|
| 1998 |
Ortega J, Lewis JP, Sankey OF. Erratum: “First principles simulations of fluid water: The radial distribution functions” [J. Chem. Phys. 106, 3696 (1997)] The Journal of Chemical Physics. 109: 1205-1205. DOI: 10.1063/1.476669 |
0.482 |
|
| 1997 |
Lewis JP, Ordejón P, Sankey OF. Electronic-Structure-Based Molecular-Dynamics Method For Large Biological Systems : Application To The 10 Basepair Poly(Dg).Poly(Dc) Dna Double Helix Physical Review B. 55: 6880-6887. DOI: 10.1103/Physrevb.55.6880 |
0.595 |
|
| 1997 |
Ortega J, Lewis JP, Sankey OF. First principles simulations of fluid water: The radial distribution functions Journal of Chemical Physics. 106: 3696-3702. DOI: 10.1063/1.474121 |
0.541 |
|
| 1997 |
Lewis JP, Pawley NH, Sankey OF. Theoretical Investigation of the Cyclic Peptide System Cyclo(( D-Ala-Glu-D-Ala-Gln)m)1-4) Journal of Physical Chemistry B. 101: 10576-10583. DOI: 10.1021/Jp9722317 |
0.503 |
|
| 1995 |
Lewis JP, Sankey OF. Geometry and energetics of DNA basepairs and triplets from first principles quantum molecular relaxations. Biophysical Journal. 69: 1068-76. PMID 8519960 DOI: 10.1016/S0006-3495(95)79980-5 |
0.489 |
|
| 1994 |
Ortega J, Lewis JP, Sankey OF. Simplified electronic-structure model for hydrogen-bonded systems: Water. Physical Review. B, Condensed Matter. 50: 10516-10530. PMID 9975149 DOI: 10.1103/Physrevb.50.10516 |
0.516 |
|
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