2021
M. D. Hanson, J. A. Readnour, A. A. Hassanali, S. A. Corcelli, “Coupled Local Mode Approach for the Calculation of Vibrational Spectra: Application to Protonated Water Clusters,” Journal of Physical Chemistry Letters 12, 9226 (2021). https://doi.org/10.1021/acs.jpclett.1c02254
C. I. Drexler, O. M. Cracchiolo, R. L. Myers, H. I. Okur, A. L. Serrano, S. A. Corcelli, and P. S. Cremer, “Local Electric Fields in Aqueous Electrolytes,” (Dor Ben Amotz Festschrift) Journal of Physical Chemistry B 125, 8484 (2021). https://doi.org/10.1021/acs.jpcb.1c03257
S. R. Hodge, S. A. Corcelli, and M. A. Berg, “Nonlinear Kinetics and Generalized Dynamical Modes: II. Application to a Simulation of Solvation Dynamics in an Ionic Liquid,” Journal of Chemical Physics 155, 024123 (2021). https://doi.org/10.1063/5.0053424
D. Mendes de Oliveira, A. J. Brendt, T. C. Miller, S. A. Corcelli, and D. Ben-Amotz, “Spectroscopic and Structural Characterization of Water-Shared Ion-Pairs in Aqueous Sodium and Lithium Hydroxide,” (Lawrence R Pratt Festschrift) Journal of Physical Chemistry B 125, 1439 (2021). https://doi.org/10.1021/acs.jpcb.0c10564
2020
X.-X. Zhang, S. L. Brantley, S. A. Corcelli, and A. Tokmakoff, “DNA Minor-Groove Binder Hoechst 33258 Destabilizes Base-Pairing Adjacent to its Binding Site,” Communications Biology 3, 525 (2020). https://doi.org/10.1038/s42003-020-01241-4
O. M. Cracchiolo, D. K. Geremia, S. A. Corcelli, and A. L. Serrano, “Hydrogen Bond Exchange and Ca2+ Binding of Aqueous N-Methylacetamide Revealed by 2DIR Spectroscopy,” Journal of Physical Chemistry B 124, 6947 (2020). https://doi.org/10.1021/acs.jpcb.0c02444
A. M. Silsky-Devlin, J. P. Petersen, J. Liu, S. A, Corcelli, S. A. Kandel, “Methylisatin Structural Isomers Have Different Kinetic Pathways to Self-Assembly,” Journal of Physical Chemistry C 124, 17717 (2020). https://doi.org/10.1021/acs.jpcc.0c05456
C. R. Baiz, B. Błasiak, J. Bredenbeck, M. Cho, J.-H. Choi, S. A. Corcelli, A. G. Dijkstra, C.-J. Feng, S. Garrett- Roe, N.-H. Ge, M. W. D. Hanson-Heine, J. D. Hirst, T. L. C. Jansen, K. Kwac, K. J. Kubarych, C. H. Londergan, H. Maekawa, M. Reppert, S. Saito, S. Roy, J. L. Skinner, G. Stock, J. E. Straub, M. C. Thielges, K. Tominaga, A. Tokmakoff, H. Torii, L. Wang, L. J. Webb, and M. T. Zanni, “Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction,” (featured on the cover) Chemical Reviews 120, 7152 (2020). https://doi.org/10.1021/acs.chemrev.9b00813
2019
D. J. Floisand, T. C. Miller, and S. A. Corcelli, “Dynamics and Vibrational Spectroscopy of Alcohols in Ionic Liquids: Methanol and Ethanol,” Journal of Physical Chemistry B 123, 8113 (2019). https://doi.org/10.1021/acs.jpcb.9b07122
A. A. Kananenka, K. Yao, S. A. Corcelli, and J. L. Skinner, “Machine Learning for Vibrational Spectroscopic Maps” Journal of Chemical Theory and Computation 15, 6850 (2019). https://doi.org/10.1021/acs.jctc.9b00698
C. A. Daly Jr., C. Allison, and S. A. Corcelli, “Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: IV. Temperature Dependence,” (Pacific Conference on Spectroscopy and Dynamics Virtual Special Issue) Journal of Physical Chemistry B 123, 3797 (2019). https://doi.org/10.1021/acs.jpcb.9b01863
J. P. Petersen, R. D. Brown, A. M. Silski, S. A. Corcelli, and S. A. Kandel, “Complex Structures Resulting from Carboxylic Acid Self-Assembly: Comparison of 2-Naphthoic Acid to Quinaldic Acid and 3-Quinoline Carboxylic Acid,” Journal of Physical Chemistry C 123, 13610 (2019). https://doi.org/10.1021/acs.jpcc.9b01817
C. M. Ayres, E. T. Abualrous, A. Bailey, C. Abraham, L. M. Hellman, S. A. Corcelli, F. Noé, T. Elliott, and B. M. Baker, “Dynamically Driven Allostery in MHC Proteins: Peptide-Dependent Tuning of Class I MHC Global Flexibility,” Frontiers in Immunology 10, 966 (2019). https://doi.org/10.3389/fimmu.2019.00966
C. I. Drexler, T. C. Miller, B. A. Rogers, Y. C. Li, C. A. Daly Jr., T. Yang, S. A. Corcelli, and P. S. Cremer, “Counter Cations Affect Transport in Aqueous Hydroxide Solutions with Ion Specificity,” Journal of the American Chemical Society 141, 6930 (2019). https://doi.org/10.1021/jacs.8b13458
2018
A. M. Silski, J. P. Petersen, R. D. Brown, S. A. Corcelli, and S. A. Kandel, “STM Investigation of 2D Polymorphism of Structural Isomers,” Journal of Physical Chemistry C 122, 25467 (2018). https://doi.org/10.1021/acs.jpcc.8b08221
R. G. Mullen, S. A. Corcelli, and E. J. Maginn, “Reaction Ensemble Monte Carlo Simulations of CO2 Absorption in the Reactive Ionic Liquid Triethyl(octyl)phosphonium 2-Cyanopyrrolide,” Journal of Physical Chemistry Letters 9, 5213 (2018). https://doi.org/10.1021/acs.jpclett.8b02304
T. Brinzer, C. A. Daly Jr., C. Allison, S. Garrett-Roe, and S. A. Corcelli, “Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: III. Dynamics and Spectroscopy,” Journal of Physical Chemistry B 122, 8931 (2018). https://doi.org/10.1021/acs.jpcb.8b05659
Z. L. Terranova and S. A. Corcelli, “Decompositions of Solvent Response Functions in Ionic Liquids: A Direct Comparison of Equilibrium and Nonequilibrium Methodologies,” Journal of Physical Chemistry B 122, 6823 (2018). https://doi.org/10.1021/acs.jpcb.8b04235
C. A. Daly Jr., T. Brinzer, C. Allison, S. Garrett-Roe, and S. A. Corcelli, “Enthalpic Driving Force for the Selective Absorption of CO2 by an Ionic Liquid,” Journal of Physical Chemistry Letters 9, 1393 (2018). https://doi.org/10.1021/acs.jpclett.8b00347
R. D. Brown, S. A. Corcelli, and S. Alex Kandel, “Structural Polymorphism as the Result of Kinetically Controlled Self-Assembly,” Accounts of Chemical Research 51, 465 (2018). https://doi.org/10.1021/acs.accounts.7b00522
T. Zhang, S. L. Brantley, D. Verreault, R. Dhankani, Steven A. Corcelli, and Heather C. Allen, “pH and Salt Effects on the Speciation and Surface-pKa of Phosphatidic Acid Monolayers at the Air-Aqueous Interface,” Langmuir 34, 530 (2018). http://dx.doi.org/10.1021/acs.langmuir.7b03579
2017
C. A. Daly Jr., L. M. Streacker, Y. Sun, S. R. Pattenaude, A. Hassanali, P. B. Petersen, S. A. Corcelli, and D. Ben-Amotz, “Decomposition of the Experimental Raman and Infrared Spectra of Acidic Water into Proton, Special Pair, and Counterion Contributions,” Journal of Physical Chemistry Letters 8, 5246 (2017). https://doi.org/10.1021/acs.jpclett.7b02435
R. D. Brown, R. C. Quardokus, N. A. Wasio, J. P. Petersen, A. M. Silski, S. A. Corcelli, and S. A. Kandel, “Non-intuitive Clustering of 9,10-Phenanthrenequinone on Au(111),” Beilstein Journal of Nanotechnology 8, 1801 (2017). https://doi.org/10.3762/bjnano.8.181
A. M. Silski, R. D. Brown, J. P. Petersen, J. M. Coman, D. A. Turner, S. A. Corcelli, and S. Alex Kandel, “CH … O Hydrogen Bonding in Pentamers of Isatin” Journal of Physical Chemistry C 121, 21520 (2017). https://doi.org/10.1021/ACS.JPCC.7B07444
C. M. Ayres, S. A. Corcelli, and B. M. Baker, “Peptide and Peptide-Dependent Motions in MHC Proteins: Biophysical Underpinnings and Immunological Implications,” Frontiers in Immunology 8, 935 (2017). https://doi.org/10.3389/fimmu.2017.00935
R. D. Brown, J. M. Coman, J. A. Christie, R. P. Forrest, C. S. Lent, S. A. Corcelli, K. W. Henderson, and S. A. Kandel, “Evolution of Metastable Clusters into Ordered Structures for 1-1′-Ferrocenedicarboxylic Acid on the Au(111) Surface,” Journal of Physical Chemistry C 121, 6191 (2017). https://doi.org/10.1021/acs.jpcc.7b00996
C. M. Ayres, T. P. Riley, S. A. Corcelli, and B. M. Baker, “Modeling Sequence-Dependent Peptide Fluctuations in Immunologic Recognition,” Journal of Chemical Information and Modeling 57, 1990 (2017). https://doi.org/10.1021/acs.jcim.7b00118
M. L. McDermott, H. Vanselous, S. A. Corcelli, and P. B. Petersen, “DNA’s Chiral Spine of Hydration,” ACS Central Science 3, 708 (2017). https://doi.org/10.1021/acscentsci.7b00100
E. J. Berquist, C. A. Daly Jr., T. Brinzer, K. K. Bullard, Z. M. Campbell, S. A. Corcelli, S. Garrett-Roe, and D. S. Lambrecht, “Modelling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: I. Ab Initio Calculations,” Journal of Physical Chemistry B 121, 208 (2017). https://doi.org/10.1021/acs.jpcb.6b09489
2016
C. A. Daly Jr., E. J. Berquist, T. Brinzer, S. Garrett-Roe, D. S. Lambrecht, and S. A. Corcelli, “Modelling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: II. Spectroscopic Map,” Journal of Physical Chemistry B 120, 12633 (2016). https://doi.org/10.1021/acs.jpcb.6b09509
M. C. Sherman and S. A. Corcelli, “Nonadiabatic Transition Path Sampling,” Journal of Chemical Physics 145, 034110 (2016). https://doi.org/10.1063/1.4959038
E. P. Blair, S. A. Corcelli, and C. S. Lent, “Electric-Field-Driven Electron-Transfer in Mixed-Valence Molecules,” Journal of Chemical Physics 145, 014307 (2016). https://doi.org/10.1063/1.4955113
C. M. Ayres, D. R. Scott, S. A. Corcelli, and B. M. Baker, “Differential Utilization of Binding Loop Flexibility in T Cell Receptor Ligand Selection and Cross-Reactivity,” Scientific Reports 6, 25070 (2016). https://doi.org/10.1038/srep25070
S. D. Verma, S. A. Corcelli, and M. A. Berg, “Rate and Amplitude Heterogeneity in the Solvation Response of an Ionic Liquid,” Journal of Physical Chemistry Letters 7, 504 (2016). https://doi.org/10.1021/acs.jpclett.5b02835
2015
J. A. Christie, R. P. Forrest, S. A. Corcelli, N. A. Wasio, R. C. Quardokus, R. D. Brown, S. A. Kandel, Y. Lu, C. S. Lent, K. W. Henderson, “Synthesis of a Neutral Mixed-Valence Diferrocenyl Carborane for Molecular Quantum-Dot Cellular Automata Applications,” (communication) Angewandte Chemie International Edition 54, 15448 (2015). https://doi.org/10.1002/anie.201507688
D. J. Floisand and S. A. Corcelli, “Computational Study of Phosphate Vibrations as Reporters of DNA Hydration” Journal of Physical Chemistry Letters 6, 4012 (2015). https://doi.org/10.1021/acs.jpclett.5b01973
N. A. Wasio, R. C. Quardokus, R. D. Brown, R. P. Forrest, C. S. Lent, S. A. Corcelli, J. A. Christie, K. W. Henderson, and S. A. Kandel, “Cyclic Hydrogen Bonding in Indole Carboxylic Acid Clusters,” Journal of Physical Chemistry C 119, 21011 (2015). http://dx.doi.org/10.1021/acs.jpcc.5b06634
R. C. Quardokus, N. A. Wasio, R. D. Brown, J. A. Christie, K. W. Henderson, R. P. Forrest, C. S. Lent, S. A. Corcelli, and S. A. Kandel, “Hydrogen-Bonded Clusters of 1,1’-Ferrocenedicarboxylic Acid on Au(111) Are Initially Formed in Solution,” Journal of Chemical Physics 142, 101927 (2015). https://doi.org/10.1063/1.4909517
M. C. Sherman and S. A. Corcelli, “Thermal Equilibrium Properties of Surface Hopping with an Implicit Langevin Bath,” Journal of Chemical Physics 142, 024110 (2015). https://doi.org/10.1063/1.4905253
D. A. Hines, R. P. Forrest, S. A. Corcelli, and P. V. Kamat, “Predicting the Rate Constant of Electron Tunneling Reactions at the CdSe-TiO2 Interface,” (John R. Miller and Marshall D. Newton Festschrift) Journal of Physical Chemistry B 119, 7439 (2015). https://doi.org/10.1021/jp5111295
2014
R. Adhikary, J. Zimmermann, J. Liu, R. P. Forrest, T. D. Janicki, P. E. Dawson, S. A. Corcelli, and F. E. Romesberg, “Evidence of an Unusual N-H … N Hydrogen Bond in Proteins” (communication) Journal of the American Chemical Society 136, 13474 (2014). https://doi.org/10.1021/ja503107h
F. Duan, J. Duitama, S. Al Seesi, C. M. Ayres, S. A. Corcelli, A. P. Pawashe, T. Blanchard, D. McMahon, J. Sidney, A. Sette, B. M. Baker, I. I. Mandoiu, and P. K. Srivastava, “Genomic and Bio-Informatic Profiling of Mutational Neo-Epitopes Reveals New Rules to Predict Anti-Cancer Immunogenicity,” Journal of Experimental Medicine 211, 2231 (2014). https://doi.org/10.1084/jem.20141308
R. C. Quardokus, N. A. Wasio, J. A Christie, K. W. Henderson, R. P. Forrest, C. S. Lent, S. A. Corcelli, and S. A. Kandel, “Hydrogen-Bonded Clusters of Ferrocenecarboxylic Acid on Au (111)” (communication) Chemical Communications 50, 10229 (2014). https://doi.org/10.1039/C4CC03664F
S. A. Corcelli, B. B. Laird, J. G. Saven, and J. R. Schmidt, “Tribute to James L. Skinner,” (James L. Skinner Festschrift) Journal of Physical Chemistry B 118, 7669 (2014). https://doi.org/10.1021/jp5035486
Z. L. Terranova and S. A. Corcelli, “A Molecular Dynamics Investigation of the Vibrational Spectroscopy of Isolated Water in an Ionic Liquid,” (James L. Skinner Festschrift) Journal of Physical Chemistry B 118, 8264 (2014). https://doi.org/10.1021/jp501631m
N. A. Wasio, R. C. Quardokus, R. P. Forrest, C. S. Lent, S. A. Corcelli, J. A. Christie, K. W. Henderson, and S. A. Kandel, “Self-Assembly of Hydrogen-Bonded Two-Dimensional Quasicrystals,” Nature 507, 86 (2014). https://doi.org/10.1038/nature12993
2013
Z. L. Terranova and S. A. Corcelli, “On the Mechanism of Solvation Dynamics in Imidazolium-Based Ionic Liquids,” (Michael D. Fayer Festschrift) Journal of Physical Chemistry B 117, 15659 (2013). https://doi.org/10.1021/jp406419y
R. C. Quardokus, N. A. Wasio, R. P. Forrest, C. S. Lent, S. A. Corcelli, J. A. Christie, K. W. Henderson, and S. A. Kandel, “Adsorption of Diferrocenylacetylene on Au(111) Studied by Scanning Tunneling Microscopy,” Physical Chemistry Chemical Physics 15, 6973 (2013). https://doi.org/10.1039/C3CP50225B
2012
D. R. Scott, C. F. Vardeman II, S. A. Corcelli, and B. M. Baker, “Limitations of Time-Resolved Fluorescence Suggested by Molecular Simulations: Assessing the Dynamics of T Cell Receptor Binding Loops,” Biophysical Journal 103, 2532 (2012). https://dx.doi.org/10.1016%2Fj.bpj.2012.10.037
N. A. Wasio, R. C. Quardokus, R. P. Forrest, S. A. Corcelli, Y. Lu, C. S. Lent, F. Justaud, C. Lapinte, S. A. Kandel, “STM Imaging of Three-Metal-Center Molecules: Comparison of Experiment and Theory for Two Mixed-Valence Oxidation States,” Journal of Physical Chemistry C 116, 25486 (2012). https://dx.doi.org/10.1021/jp311203u
Z. L. Terranova and S. A. Corcelli, “Monitoring Intramolecular Proton Transfer with Two-Dimensional Infrared Spectroscopy,” Journal Physical Chemistry Letters 3, 1842 (2012). https://doi.org/10.1021/jz300714t
2011
D. R. Scott, O. Y. Borbulevych, K. H. Piepenbrink, S. A. Corcelli, and B. M. Baker, “Disparate Degrees of Hypervariable Loop Flexibility Control T-Cell Receptor Cross-Reactivity, Specificity, and Binding Mechanisms” (featured on the cover) Journal of Molecular Biology 414, 385-400 (2011). https://doi.org/10.1016/j.jmb.2011.10.006
N. M. Levinson, E. E. Bolte, C. S. Miller, S. A. Corcelli, and S. G. Boxer, “Phosphate Vibrations Probe Local Electric Fields and Hydration in Biomolecules,” (communication) Journal of the American Chemical Society 133, 13236 (2011). https://doi.org/10.1021/ja2042589
M. Sajadi, K. E. Furse, X.-X. Zhang, L. Dehmel, S. A. Kovalenko, S. A. Corcelli, and N. P. Ernsting, “Detection of DNA-Ligand Binding Oscillations by Stokes-Shift Measurements” (communication) Angewandte Chemie International Edition 50, 9501 (2011). https://doi.org/10.1002/anie.201102942
R. A. Nicodemus, S. A. Corcelli, J. L. Skinner, and A. Tokmakoff, “Collective Hydrogen Bond Reorganization in Water Studied with Temperature-Dependent Ultrafast Infrared Spectroscopy,” Journal of Physical Chemistry B 115, 5604 (2011). https://doi.org/10.1021/jp111434u
K. E. Furse and S. A. Corcelli, “Dynamical Signature of Abasic Damage in DNA,” (communication) Journal of the American Chemical Society 133, 720 (2011). https://doi.org/10.1021/ja109714v
2010
K. E. Furse and S. A. Corcelli, “Effects of an Unnatural Base Pair Replacement on the Structure and Dynamics of DNA and Neighboring Water and Ions,” Journal of Physical Chemistry B 114, 9934 (2010). https://doi.org/10.1021/jp105761b
C. S. Miller and S. A. Corcelli, “Carbon-Deuterium Vibrational Probes of the Protonation State of Histidine in the Gas-Phase and in Aqueous Solution,” Journal of Physical Chemistry B 114, 8565 (2010). https://doi.org/10.1021/jp1028596
K. E. Furse and S. A. Corcelli, “Molecular Dynamics Simulations of DNA Solvation Dynamics,” (perspective featured on the cover) Journal of Physical Chemistry Letters 1, 1813 (2010). https://doi.org/10.1021/jz100485e
H. A. Fox, K. E. Newman, W. F. Schneider, and S. A. Corcelli, “Bulk and Surface Properties of Rutile TiO2 from Self-Consistent-Charge Density Functional Tight Binding,” Journal of Chemical Theory and Computation 6, 499 (2010). https://doi.org/10.1021/ct900665a
2009
K. E. Furse and S. A. Corcelli, “Effects of Long-Ranged Electrostatics on Time-Dependent Stokes Shift Calculations,” Journal of Chemical Theory and Computation 5, 1959 (2009). https://doi.org/10.1021/ct9001416
B. A. Lindquist, K. E. Furse, and S. A. Corcelli, “Nitrile Groups As Vibrational Probes of Biomolecular Structure and Dynamics: An Overview,” (perspective featured on the cover) Physical Chemistry Chemical Physics 11, 8119 (2009). https://doi.org/10.1039/B908588B
C. S. Miller and S. A. Corcelli, “Carbon-Deuterium Vibrational Probes of Amino Acid Protonation State,” (letter) Journal of Physical Chemistry B 113, 8218 (2009). https://doi.org/10.1021/jp903520s
C. S. Miller, E. A. Ploetz, M. E. Cremeens, and S. A. Corcelli, “Carbon-Deuterium Vibrational Probes of Peptide Conformation: Alanine Dipeptide and Glycine Dipeptide,” Journal of Chemical Physics 130, 125103 (2009). https://doi.org/10.1063/1.3100185
2008
B. A. Lindquist, R. T. Haws, and S. A. Corcelli, “Optimized Quantum Mechanics/Molecular Mechanics Strategies for Nitrile Vibrational Probes: Acetonitrile and para-Tolunitrile in Water and Tetrahydrofuran,” Journal of Physical Chemistry B 112, 13991 (2008). https://doi.org/10.1021/jp804900u
K. E. Furse and S. A. Corcelli, “The Dynamics of Water at DNA Interfaces: Computational Studies of Hoechst 33258 Bound to DNA,” Journal of the American Chemical Society 130, 13103 (2008). https://doi.org/10.1021/ja803728g
B. A. Lindquist and S. A. Corcelli, “Nitrile Groups as Vibrational Probes: Calculations of the C≡N Infrared Absorption Line Shape of Acetonitrile in Water and Tetrahydrofuran,” (letter) Journal of Physical Chemistry B 112, 6301 (2008). https://doi.org/10.1021/jp802039e
J. R. Schmidt and S. A. Corcelli, “Infrared Absorption Line Shapes in the Classical Limit: A Comparison of the Classical Dipole and Fluctuating Frequency Approximations,” Journal of Chemical Physics 128, 184504 (2008). https://doi.org/10.1063/1.2917349
K. E. Furse, B. A. Lindquist, and S. A. Corcelli, “Solvation Dynamics of Hoechst 33258 in Water: An Equilibrium and Nonequilibrium Molecular Dynamics Study,” Journal of Physical Chemistry B 112, 3231 (2008). https://doi.org/10.1021/jp711100f
2006
C. S. Kinnaman, M. E. Cremeens, F. E. Romesberg, and S. A. Corcelli, “Infrared Line Shape of an α- Carbon Deuterium-Labeled Amino Acid,” (communication) Journal of the American Chemical Society 128, 13335 (2006). https://doi.org/10.1021/ja064468z