Eric Schwegler - Publications

Affiliations: 
Lawrence Livermore National Laboratory, Livermore, CA, United States 

57 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Aydin F, Zhan C, Ritt C, Epsztein R, Elimelech M, Schwegler E, Pham TA. Similarities and differences between potassium and ammonium ions in liquid water: a first-principles study. Physical Chemistry Chemical Physics : Pccp. PMID 31942893 DOI: 10.1039/C9Cp06163K  0.368
2019 Faucher S, Aluru N, Bazant MZ, Blankschtein D, Brozena AH, Cumings J, Pedro de Souza J, Elimelech M, Epsztein R, Fourkas JT, Rajan AG, Kulik HJ, Levy A, Majumdar A, Martin C, ... ... Schwegler E, et al. Critical Knowledge Gaps in Mass Transport through Single-Digit Nanopores: A Review and Perspective The Journal of Physical Chemistry C. 123: 21309-21326. DOI: 10.1021/Acs.Jpcc.9B02178  0.56
2017 Pham TA, Govoni M, Seidel R, Bradforth SE, Schwegler E, Galli G. Electronic structure of aqueous solutions: Bridging the gap between theory and experiments. Science Advances. 3: e1603210. PMID 28691091 DOI: 10.1126/Sciadv.1603210  0.368
2016 Pham TA, Ogitsu T, Lau EY, Schwegler E. Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations. The Journal of Chemical Physics. 145: 154501. PMID 27782470 DOI: 10.1063/1.4964865  0.385
2016 Goliaei A, Lau EY, Adhikari U, Schwegler E, Berkowitz ML. Behavior of P85 and P188 Poloxamer Molecules: Computer Simulations Using United Atom Force Field. The Journal of Physical Chemistry. B. PMID 27232763 DOI: 10.1021/Acs.Jpcb.6B03030  0.308
2016 Samanta A, Morales MA, Schwegler E. Exploring the free energy surface using ab initio molecular dynamics. The Journal of Chemical Physics. 144: 164101. PMID 27131525 DOI: 10.1063/1.4945653  0.312
2016 Pham TA, Mortuza SMG, Wood BC, Lau EY, Ogitsu T, Buchsbaum SF, Siwy ZS, Fornasiero F, Schwegler E. Salt Solutions in Carbon Nanotubes: The Role of Cation-π Interactions Journal of Physical Chemistry C. 120: 7332-7338. DOI: 10.1021/Acs.Jpcc.5B12245  0.339
2015 Choi WI, Wood BC, Schwegler E, Ogitsu T. Combinatorial Search for High-Activity Hydrogen Catalysts Based on Transition-Metal-Embedded Graphitic Carbons Advanced Energy Materials. 5. DOI: 10.1002/Aenm.201501423  0.305
2014 Pham TA, Lee D, Schwegler E, Galli G. Interfacial effects on the band edges of functionalized si surfaces in liquid water. Journal of the American Chemical Society. 136: 17071-7. PMID 25402590 DOI: 10.1021/Ja5079865  0.405
2014 Benedict LX, Driver KP, Hamel S, Militzer B, Qi T, Correa AA, Saul A, Schwegler E. Multiphase equation of state for carbon addressing high pressures and temperatures Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.224109  0.339
2014 Pham TA, Zhang C, Schwegler E, Galli G. Probing the electronic structure of liquid water with many-body perturbation theory Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.060202  0.35
2014 Lee D, Schwegler E, Kanai Y. Dependence of water dynamics on molecular adsorbates near hydrophobic surfaces: First-principles molecular dynamics study Journal of Physical Chemistry C. 118: 8508-8513. DOI: 10.1021/Jp502850K  0.389
2014 Huang P, Pham TA, Galli G, Schwegler E. Alumina(0001)/water interface: Structural properties and infrared spectra from first-principles molecular dynamics simulations Journal of Physical Chemistry C. 118: 8944-8951. DOI: 10.1021/Jp4123002  0.445
2014 Wood BC, Schwegler E, Choi WI, Ogitsu T. Surface chemistry of GaP(001) and InP(001) in contact with water Journal of Physical Chemistry C. 118: 1062-1070. DOI: 10.1021/Jp4098843  0.382
2013 Wood BC, Schwegler E, Choi WI, Ogitsu T. Hydrogen-bond dynamics of water at the interface with InP/GaP(001) and the implications for photoelectrochemistry. Journal of the American Chemical Society. 135: 15774-83. PMID 24053479 DOI: 10.1021/Ja403850S  0.411
2013 Pape SL, Correa AA, Fortmann C, Neumayer P, Döppner T, Davis P, Ma T, Divol L, Plagemann KU, Schwegler E, Redmer R, Glenzer S. Structure measurements of compressed liquid boron at megabar pressures New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/8/085011  0.35
2013 Choi WI, Wood BC, Schwegler E, Ogitsu T. Site-dependent free energy barrier for proton reduction on MoS2 edges Journal of Physical Chemistry C. 117: 21772-21777. DOI: 10.1021/Jp405354U  0.317
2012 Kulik HJ, Schwegler E, Galli G. Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy. The Journal of Physical Chemistry Letters. 3: 2653-8. PMID 26295887 DOI: 10.1021/Jz300932P  0.64
2012 Pham TA, Huang P, Schwegler E, Galli G. First-principles study of the infrared spectra of the ice Ih (0001) surface. The Journal of Physical Chemistry. A. 116: 9255-60. PMID 22913799 DOI: 10.1021/Jp304249K  0.304
2012 Lee JRI, Whitley HD, Meulenberg RW, Wolcott A, Zhang JZ, Prendergast D, Lovingood DD, Strouse GF, Ogitsu T, Schwegler E, Terminello LJ, Van Buuren T. Ligand-mediated modification of the electronic structure of CdSe quantum dots Nano Letters. 12: 2763-2767. PMID 22594309 DOI: 10.1021/Nl300886H  0.656
2012 Wood BC, Ogitsu T, Schwegler E. Local structural models of complex oxygen- and hydroxyl-rich GaP/InP(001) surfaces. The Journal of Chemical Physics. 136: 064705. PMID 22360213 DOI: 10.1063/1.3682768  0.301
2012 Kulik HJ, Schwegler E, Galli G. Probing the structure of salt water under confinement with first-principles molecular dynamics and theoretical X-ray absorption spectroscopy Journal of Physical Chemistry Letters. 3: 2653-2658. DOI: 10.1021/jz300932p  0.581
2012 Morales MA, Benedict LX, Clark DS, Schwegler E, Tamblyn I, Bonev SA, Correa AA, Haan SW. Ab initio calculations of the equation of state of hydrogen in a regime relevant for inertial fusion applications High Energy Density Physics. 8: 5-12. DOI: 10.1016/J.Hedp.2011.09.002  0.396
2011 Sadigh B, Erhart P, Åberg D, Trave A, Schwegler E, Bude J. First-principles calculations of the Urbach tail in the optical absorption spectra of silica glass. Physical Review Letters. 106: 027401. PMID 21405249 DOI: 10.1103/Physrevlett.106.027401  0.319
2011 Boates B, Hamel S, Schwegler E, Bonev SA. Structural and optical properties of liquid CO2 for pressures up to 1 TPa Journal of Chemical Physics. 134. PMID 21322702 DOI: 10.1063/1.3549593  0.354
2011 Wood BC, Ogitsu T, Schwegler E. Ab initio modeling of water-semiconductor interfaces for photocatalytic water splitting: Role of surface oxygen and hydroxyl Journal of Photonics For Energy. 1. DOI: 10.1117/1.3625563  0.399
2011 Spanua L, Donadio D, Hohl D, Schwegler E, Galli G. Stability of hydrocarbons at deep Earth pressures and temperatures Proceedings of the National Academy of Sciences of the United States of America. 108: 6843-6846. DOI: 10.1073/Pnas.1014804108  0.319
2010 Kulik HJ, Marzari N, Correa AA, Prendergast D, Schwegler E, Galli G. Local effects in the X-ray absorption spectrum of salt water. The Journal of Physical Chemistry. B. 114: 9594-601. PMID 20604517 DOI: 10.1021/Jp103526Y  0.598
2010 Kulik HJ, Marzari N, Correa AA, Prendergast D, Schwegler E, Galli G. Local effects in the X-ray absorption spectrum of salt water. The Journal of Physical Chemistry. B. 114: 9594-601. PMID 20604517 DOI: 10.1021/Jp103526Y  0.598
2010 Ping Y, Correa AA, Ogitsu T, Draeger E, Schwegler E, Ao T, Widmann K, Price DF, Lee E, Tam H, Springer PT, Hanson D, Koslow I, Prendergast D, Collins G, et al. Warm dense matter created by isochoric laser heating High Energy Density Physics. 6: 246-257. DOI: 10.1016/J.Hedp.2009.12.009  0.312
2009 Fattebert JL, Law RJ, Bennion B, Lau EY, Schwegler E, Lightstone FC. Quantitative Assessment of Electrostatic Embedding in Density Functional Theory Calculations of Biomolecular Systems. Journal of Chemical Theory and Computation. 5: 2257-64. PMID 26616612 DOI: 10.1021/Ct900209Y  0.332
2009 Donadio D, Cicero G, Schwegler E, Sharma M, Galli G. Electronic effects in the IR spectrum of water under confinement. The Journal of Physical Chemistry. B. 113: 4170-5. PMID 19231886 DOI: 10.1021/Jp807709Z  0.308
2009 Donadio D, Cicero G, Schwegler E, Sharma M, Galli G. Electronic effects in the IR spectrum of water under confinement. The Journal of Physical Chemistry. B. 113: 4170-5. PMID 19231886 DOI: 10.1021/Jp807709Z  0.308
2009 Morales MA, Schwegler E, Ceperley D, Pierleoni C, Hamel S, Caspersen K. Phase separation in hydrogen-helium mixtures at Mbar pressures. Proceedings of the National Academy of Sciences of the United States of America. 106: 1324-9. PMID 19171896 DOI: 10.1073/Pnas.0812581106  0.352
2009 Benedict LX, Ogitsu T, Trave A, Wu CJ, Sterne PA, Schwegler E. Calculations of high-pressure properties of beryllium: Construction of a multiphase equation of state Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.064106  0.308
2009 Huang P, Schwegler E, Galli G. Water confined in carbon nanotubes: Magnetic response and proton chemical shieldings Journal of Physical Chemistry C. 113: 8696-8700. DOI: 10.1021/Jp811060Y  0.339
2008 Cicero G, Grossman JC, Schwegler E, Gygi F, Galli G. Water confined in nanotubes and between graphene sheets: a first principle study. Journal of the American Chemical Society. 130: 1871-8. PMID 18211065 DOI: 10.1021/Ja074418+  0.398
2008 Allesch M, Lightstone FC, Schwegler E, Galli G. First principles and classical molecular dynamics simulations of solvated benzene. The Journal of Chemical Physics. 128: 014501. PMID 18190198 DOI: 10.1063/1.2806288  0.405
2008 Correa AA, Benedict LX, Young DA, Schwegler E, Bonev SA. First-principles multiphase equation of state of carbon under extreme conditions Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.024101  0.343
2007 Raty JY, Schwegler E, Bonev SA. Electronic and structural transitions in dense liquid sodium. Nature. 449: 448-51. PMID 17898764 DOI: 10.1038/Nature06123  0.342
2005 Lightstone FC, Schwegler E, Allesch M, Gygi F, Galli G. A first-principles molecular dynamics study of calcium in water. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1745-9. PMID 16013079 DOI: 10.1002/Cphc.200500053  0.323
2004 Schwegler E, Grossman JC, Gygi F, Galli G. Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II. The Journal of Chemical Physics. 121: 5400-9. PMID 15352834 DOI: 10.1063/1.1782074  0.378
2004 Allesch M, Schwegler E, Gygi F, Galli G. A first principles simulation of rigid water. The Journal of Chemical Physics. 120: 5192-8. PMID 15267390 DOI: 10.1063/1.1647529  0.376
2004 Grossman JC, Schwegler E, Draeger EW, Gygi F, Galli G. Towards an assessment of the accuracy of density functional theory for first principles simulations of water. The Journal of Chemical Physics. 120: 300-11. PMID 15267290 DOI: 10.1063/1.1630560  0.302
2004 Grossman JC, Schwegler E, Draeger EW, Gygi F, Galli G. Towards an assessment of the accuracy of density functional theory for first principles simulations of water. The Journal of Chemical Physics. 120: 300-11. PMID 15267290 DOI: 10.1063/1.1630560  0.302
2003 Ogitsu T, Schwegler E, Gygi F, Galli G. Melting of lithium hydride under pressure. Physical Review Letters. 91: 175502. PMID 14611356 DOI: 10.1103/Physrevlett.91.175502  0.327
2001 Schwegler E, Galli G, Gygi F, Hood RQ. Dissociation of water under pressure. Physical Review Letters. 87: 265501. PMID 11800838 DOI: 10.1103/Physrevlett.87.265501  0.377
2001 Lightstone FC, Schwegler E, Hood RQ, Gygi F, Galli G. A first principles molecular dynamics simulation of the hydrated magnesium ion Chemical Physics Letters. 343: 549-555. DOI: 10.1016/S0009-2614(01)00735-7  0.402
2000 Schwegler E, Galli G, Gygi F. Water under pressure Physical Review Letters. 84: 2429-32. PMID 11018902 DOI: 10.1103/Physrevlett.84.2429  0.424
2000 White JA, Schwegler E, Galli G, Gygi F. The solvation of Na+ in water: First-principles simulations Journal of Chemical Physics. 113: 4668-4673. DOI: 10.1063/1.1288688  0.387
1999 Schwegler E, Challacombe M. Linear scaling computation of the Fock matrix. IV. Multipole accelerated formation of the exchange matrix Journal of Chemical Physics. 111: 6223-6229. DOI: 10.1063/1.479926  0.318
1998 Schwegler E, Challacombe M, Head-Gordon M. A multipole acceptability criterion for electronic structure theory Journal of Chemical Physics. 109: 8764-8769. DOI: 10.1063/1.477546  0.308
1997 Schwegler E, Challacombe M, Head-Gordon M. Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build The Journal of Chemical Physics. 106: 9708-9717. DOI: 10.1063/1.473833  0.302
1996 Schwegler E, Challacombe M. Linear scaling computation of the Hartree-Fock exchange matrix Journal of Chemical Physics. 105: 2726-2734. DOI: 10.1063/1.472135  0.312
1996 Challacombe M, Schwegler E, Almlöf J. Fast assembly of the Coulomb matrix: A quantum chemical tree code Journal of Chemical Physics. 104: 4685-4698. DOI: 10.1063/1.471163  0.573
1995 Challacombe M, Schwegler E, Almlöf J. Recurrence relations for calculation of the Cartesian multipole tensor Chemical Physics Letters. 241: 67-72. DOI: 10.1016/0009-2614(95)00597-W  0.513
1993 Schwegler E, Kozlowski PM, Adamowicz L. Application of explicitly correlated Gaussian functions for calculations of the ground state of the beryllium atom Journal of Computational Chemistry. 14: 566-570. DOI: 10.1002/Jcc.540140509  0.406
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