S. Corcelli

发表

M. C. Sherman, S. Corcelli, 2016, The Journal of chemical physics.

Genomic and bioinformatic profiling of mutational neoepitopes reveals new rules to predict anticancer immunogenicity

J. Sidney, A. Sette, I. Măndoiu, 2014, The Journal of experimental medicine.

Ultrafast vibrational spectroscopy of water and aqueous N-methylacetamide: Comparison of different electronic structure/molecular dynamics approaches.

J. Skinner, S. Corcelli, J. R. Schmidt, 2004, The Journal of chemical physics.

Boundary integral methods for the Poisson equation of continuum dielectric solvation models

G. Hummer, L. Pratt, A. E. García, 1995 .

Synthesis of a Neutral Mixed-Valence Diferrocenyl Carborane for Molecular Quantum-Dot Cellular Automata Applications.

Natalie A. Wasio, Rebecca C. Quardokus, Yuhui Lu, 2015, Angewandte Chemie.

A bayesian approach to short-time quantum dynamics: quantum instantaneous normal modes

J. Doll, S. Corcelli, 1996 .

Thermal equilibrium properties of surface hopping with an implicit Langevin bath.

M. C. Sherman, S. Corcelli, 2015, The Journal of chemical physics.

Infrared and Raman line shapes of dilute HOD in liquid H2O and D2O from 10 to 90 °C

S. Corcelli, J. L. Skinner, 2005 .

Dynamics of water probed with vibrational echo correlation spectroscopy.

J. Skinner, K. Kwak, J. Asbury, 2004, The Journal of chemical physics.

Scanning Tunneling Microscopy Investigation of Two-Dimensional Polymorphism of Structural Isomers

S. Corcelli, S. Kandel, Ryan D. Brown, 2018, The Journal of Physical Chemistry C.

Cyclic Hydrogen Bonding in Indole Carboxylic Acid Clusters

Natalie A. Wasio, Rebecca C. Quardokus, C. Lent, 2015 .

DNA minor-groove binder Hoechst 33258 destabilizes base-pairing adjacent to its binding site

A. Tokmakoff, S. Corcelli, Xin-Xing Zhang, 2020, Communications biology.

Spectral diffusion in a fluctuating charge model of water.

J. Skinner, J. Asbury, M. Fayer, 2004, The Journal of chemical physics.

Bulk and Surface Properties of Rutile TiO2 from Self-Consistent-Charge Density Functional Tight Binding.

K. E. Newman, W. Schneider, S. Corcelli, 2010, Journal of chemical theory and computation.

Modeling Sequence-Dependent Peptide Fluctuations in Immunologic Recognition

Cory M. Ayres, B. Baker, S. Corcelli, 2017, J. Chem. Inf. Model..

The dynamics of water at DNA interfaces: computational studies of Hoechst 33258 bound to DNA.

S. Corcelli, K. E. Furse, 2008, Journal of the American Chemical Society.

SUNDAY MORNING

J. Asbury, M. Fayer, S. Corcelli, 2019, Rust Belt Burlesque.

Hydrogen-bonded clusters of 1, 1'-ferrocenedicarboxylic acid on Au(111) are initially formed in solution.

Natalie A. Wasio, Rebecca C. Quardokus, C. Lent, 2015, The Journal of chemical physics.

Mixed direct-iterative methods for boundary integral formulations of dielectric solvation models.

J. Kress, L. Pratt, G. Tawa, 1995, Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing.

Boundary integral methods for the Poisson equation of continuum dielectric solvation models

G. Hummer, L. Pratt, A. E. García, 1995, chem-ph/9510003.

DNA’s Chiral Spine of Hydration

S. Corcelli, H. Vanselous, P. B. Petersen, 2017, ACS central science.

Hydrogen Bond Exchange and Ca2+ Binding of Aqueous N-Methylacetamide Revealed by 2DIR Spectroscopy.

S. Corcelli, Olivia M. Cracchiolo, Arnaldo L. Serrano, 2020, The journal of physical chemistry. B.

Carbon-deuterium vibrational probes of amino acid protonation state.

S. Corcelli, C. Miller, 2009, The journal of physical chemistry. B.

Infrared Line Shape of an α-Carbon Deuterium-Labeled Amino Acid

F. Romesberg, S. Corcelli, M. E. Cremeens, 2006 .

Differential utilization of binding loop flexibility in T cell receptor ligand selection and cross-reactivity

Cory M. Ayres, B. Baker, D. Scott, 2016, Scientific Reports.

Decompositions of Solvent Response Functions in Ionic Liquids: A Direct Comparison of Equilibrium and Nonequilibrium Methodologies.

S. Corcelli, Z. Terranova, 2018, The journal of physical chemistry. B.

Machine Learning for Vibrational Spectroscopic Maps.

Alexei A Kananenka, Kun Yao, Steven A Corcelli, 2019, Journal of chemical theory and computation.

Non-intuitive clustering of 9,10-phenanthrenequinone on Au(111)

Natalie A. Wasio, Rebecca C. Quardokus, S. Corcelli, 2017, Beilstein journal of nanotechnology.

Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction.

Carlos R. Baiz, J. Straub, J. Hirst, 2020, Chemical reviews.

Adsorption of diferrocenylacetylene on Au(111) studied by scanning tunneling microscopy.

Natalie A. Wasio, Rebecca C. Quardokus, C. Lent, 2013, Physical chemistry chemical physics : PCCP.

C–H···O Hydrogen Bonding in Pentamers of Isatin

S. Corcelli, S. Kandel, J. Poutsma, 2017 .

Effect of pH and Salt on Surface pKa of Phosphatidic Acid Monolayers.

H. Allen, S. Corcelli, D. Verreault, 2018, Langmuir : the ACS journal of surfaces and colloids.

Methylisatin Structural Isomers Have Different Kinetic Pathways to Self-Assembly

S. Corcelli, S. Kandel, J. P. Petersen, 2020 .

Complex Structures Resulting from Carboxylic Acid Self-Assembly: Comparison of 2-Naphthoic Acid to Quinaldic Acid and 3-Quinoline Carboxylic Acid

S. Corcelli, S. Kandel, Angela Silski, 2019, The Journal of Physical Chemistry C.

Rate and Amplitude Heterogeneity in the Solvation Response of an Ionic Liquid.

S. Verma, S. Corcelli, M. Berg, 2016, The journal of physical chemistry letters.

Water dynamics: dependence on local structure probed with vibrational echo correlation spectroscopy

J. Skinner, J. Asbury, M. Fayer, 2004 .

Local Electric Fields in Aqueous Electrolytes.

P. Cremer, S. Corcelli, H. Okur, 2021, The journal of physical chemistry. B.

Nitrile groups as vibrational probes: calculations of the CN infrared absorption line shape of acetonitrile in water and tetrahydrofuran.

B. A. Lindquist, S. Corcelli, 2008, The journal of physical chemistry. B.

Computational Study of Phosphate Vibrations as Reporters of DNA Hydration.

S. Corcelli, D. Floisand, 2015, The journal of physical chemistry letters.

Nitrile groups as vibrational probes of biomolecular structure and dynamics: an overview.

B. A. Lindquist, Steven A. Corcelli, Beth A. Lindquist, 2009, Physical chemistry chemical physics : PCCP.

Pronounced non-Condon effects in the ultrafast infrared spectroscopy of water.

J. Skinner, S. Corcelli, J. R. Schmidt, 2005, The Journal of chemical physics.

Carbon-deuterium vibrational probes of peptide conformation: alanine dipeptide and glycine dipeptide.

S. Corcelli, C S Miller, S A Corcelli, 2009, The Journal of chemical physics.

Water Dynamics: Vibrational Echo Correlation Spectroscopy and Comparison to Molecular Dynamics Simulations

J. Skinner, J. Asbury, M. Fayer, 2004 .

Combined electronic structure/molecular dynamics approach for ultrafast infrared spectroscopy of dilute HOD in liquid H2O and D2O.

J. Skinner, S. Corcelli, S A Corcelli, 2004, The Journal of chemical physics.

On the mechanism of solvation dynamics in imidazolium-based ionic liquids.

S. Corcelli, Z. Terranova, 2013, The journal of physical chemistry. B.

Detection of DNA-ligand binding oscillations by Stokes-shift measurements.

S. Kovalenko, N. Ernsting, S. Corcelli, 2011, Angewandte Chemie.

Evidence of an unusual N-H···N hydrogen bond in proteins.

P. Dawson, F. Romesberg, Jian Liu, 2014, Journal of the American Chemical Society.

Infrared Characterization of the Icosahedral Shell Closing in Cl-·H2O·Arn(1 ≤n≤ 13) Clusters

Marvin Johnson, J. Tully, S. Corcelli, 2002 .

Approaches for the calculation of vibrational frequencies in liquids: comparison to benchmarks for azide/water clusters.

J. Skinner, Shuzhou Li, S. Corcelli, 2006, The Journal of chemical physics.

Vibrational energy pooling in CO on NaCl(100): Methods

J. Tully, S. Corcelli, 2002 .

Monitoring Intramolecular Proton Transfer with Two-Dimensional Infrared Spectroscopy: A Computational Prediction.

S. Corcelli, Z. Terranova, 2012, The journal of physical chemistry letters.

Collective hydrogen bond reorganization in water studied with temperature-dependent ultrafast infrared spectroscopy.

A. Tokmakoff, S. Corcelli, J. L. Skinner, 2011, The journal of physical chemistry. B.

Infrared and Raman line shapes of dilute HOD in liquid H2O and D2O from 10 to 90 degrees C.

S. Corcelli, J. L. Skinner, 2005, The journal of physical chemistry. A.

Peptide and Peptide-Dependent Motions in MHC Proteins: Immunological Implications and Biophysical Underpinnings

Cory M. Ayres, B. Baker, S. Corcelli, 2017, Front. Immunol..

Limitations of time-resolved fluorescence suggested by molecular simulations: assessing the dynamics of T cell receptor binding loops.

B. Baker, D. Scott, S. Corcelli, 2012, Biophysical journal.

Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: I. Ab Initio Calculations.

Clyde A. Daly, D. Lambrecht, S. Corcelli, 2017, The journal of physical chemistry. B.

Enthalpic Driving Force for the Selective Absorption of CO2 by an Ionic Liquid.

Clyde A. Daly, S. Corcelli, S. Garrett-Roe, 2018, Journal of Physical Chemistry Letters.

Dynamics and Vibrational Spectroscopy of Alcohols in Ionic Liquids: Methanol and Ethanol.

S. Corcelli, D. Floisand, T. Miller, 2019, The journal of physical chemistry. B.

Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: IV. Temperature Dependence.

Clyde A. Daly, S. Corcelli, Cecelia Allison, 2019, The journal of physical chemistry. B.

Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: III. Dynamics and Spectroscopy.

Clyde A. Daly, S. Corcelli, S. Garrett-Roe, 2018, The journal of physical chemistry. B.

Molecular dynamics investigation of the vibrational spectroscopy of isolated water in an ionic liquid.

S. Corcelli, Z. Terranova, 2014, The journal of physical chemistry. B.

Structural Polymorphism as the Result of Kinetically Controlled Self-Assembly.

S. Corcelli, S. Kandel, Ryan D Brown, 2018, Accounts of chemical research.

Evolution of Metastable Clusters into Ordered Structures for 1,1′-Ferrocenedicarboxylic Acid on the Au(111) Surface

C. Lent, S. Corcelli, S. Kandel, 2017 .

Counter Cations Affect Transport in Aqueous Hydroxide Solutions with Ion Specificity.

Clyde A. Daly, Bradley A. Rogers, P. Cremer, 2019, Journal of the American Chemical Society.

Counter Cations A ff ect Transport in Aqueous Hydroxide Solutions with Ion Speci fi city

Clyde A. Daly, Bradley A. Rogers, P. Cremer, 2019 .

Infrared absorption line shapes in the classical limit: a comparison of the classical dipole and fluctuating frequency approximations.

S. Corcelli, J. R. Schmidt, 2008, The Journal of chemical physics.

Nonlinear measurements of kinetics and generalized dynamical modes. II. Application to a simulation of solvation dynamics in an ionic liquid.

S. Corcelli, M. Berg, Stuart R Hodge, 2021, The Journal of chemical physics.

Self-assembly of hydrogen-bonded two-dimensional quasicrystals

Natalie A. Wasio, Rebecca C. Quardokus, C. Lent, 2014, Nature.

Vibrational Energy Pooling in CO on NaCl(100): Simulation and Isotope Effects†

J. Tully, S. Corcelli, 2002 .

STM Imaging of Three-Metal-Center Molecules: Comparison of Experiment and Theory For Two Mixed-Valence Oxidation States

Natalie A. Wasio, Rebecca C. Quardokus, C. Lent, 2012 .

Decomposition of the Experimental Raman and Infrared Spectra of Acidic Water into Proton, Special Pair, and Counterion Contributions.

Clyde A. Daly, D. Ben‐Amotz, Shannon R. Pattenaude, 2017, The journal of physical chemistry letters.

Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: II. Spectroscopic Map.

Clyde A. Daly, D. Lambrecht, S. Corcelli, 2016, The journal of physical chemistry. B.

Electric-field-driven electron-transfer in mixed-valence molecules.

C. Lent, E. Blair, S. Corcelli, 2016, The Journal of chemical physics.

Dynamically Driven Allostery in MHC Proteins: Peptide-Dependent Tuning of Class I MHC Global Flexibility

T. Elliott, F. Noé, L. Hellman, 2019, Front. Immunol..

Solvation dynamics of Hoechst 33258 in water: an equilibrium and nonequilibrium molecular dynamics study.

B. A. Lindquist, S. Corcelli, K. E. Furse, 2008, The journal of physical chemistry. B.

Molecular Dynamics Simulations of DNA Solvation Dynamics

Steven A. Corcelli, S. Corcelli, K. E. Furse, 2010 .

Dynamical signature of abasic damage in DNA.

S. Corcelli, K. E. Furse, 2011, Journal of the American Chemical Society.

Disparate degrees of hypervariable loop flexibility control T-cell receptor cross-reactivity, specificity, and binding mechanism.

B. Baker, D. Scott, S. Corcelli, 2011, Journal of molecular biology.

Hydrogen-bonded clusters of ferrocenecarboxylic acid on Au(111).

Natalie A. Wasio, Rebecca C. Quardokus, C. Lent, 2014, Chemical communications.

Coupled Local-Mode Approach for the Calculation of Vibrational Spectra: Application to Protonated Water Clusters.

A. Hassanali, S. Corcelli, M. Hanson, 2021, The journal of physical chemistry letters.

Molecular Mechanism of Ligand Binding to the Minor Groove of DNA.

S. Corcelli, E. Brossard, 2023, The journal of physical chemistry letters.

Molecular cellular networks: A non von Neumann architecture for molecular electronics

Michael T. Niemier, Peter M. Kogge, Ryan C. Brown, 2016, 2016 IEEE International Conference on Rebooting Computing (ICRC).

Predicting the Rate Constant of Electron Tunneling Reactions at the CdSe-TiO2 Interface.

P. Kamat, D. A. Hines, S. Corcelli, 2015, The journal of physical chemistry. B.

The Energetic Landscape of Catch Bonds in TCR Interfaces.

Cory M. Ayres, B. Baker, S. Corcelli, 2023, Journal of immunology.

Reaction Ensemble Monte Carlo Simulations of CO2 Absorption in the Reactive Ionic Liquid Triethyl(octyl)phosphonium 2-Cyanopyrrolide.

E. Maginn, S. Corcelli, R. Mullen, 2018, The journal of physical chemistry letters.

Phosphate vibrations probe local electric fields and hydration in biomolecules.

S. Boxer, N. Levinson, S. Corcelli, 2011, Journal of the American Chemical Society.

Efficient thermal rate constant calculation for rare event systems

J. Tully, S. Corcelli, J. A. Rahman, 2003 .

Nitrile groups as vibrational probes of biomolecular structure and dynamics: an overview.

B. A. Lindquist, S. Corcelli, K. E. Furse, 2009, Physical chemistry chemical physics : PCCP.

Equilibrium and Dynamical Path Integral Methods

J. Doll, M. Eleftheriou, S. Corcelli, 1999 .

Effects of Long-Range Electrostatics on Time-Dependent Stokes Shift Calculations.

Steven A Corcelli, S. Corcelli, Kristina E Furse, 2009, Journal of chemical theory and computation.