M. Baer

发表

Investigation of Interfacial and Bulk Dissociation of HBr, HCl, and HNO3 Using Density Functional Theory-Based Molecular Dynamics Simulations

D. Tobias, C. Mundy, M. Baer, 2014 .

Infrared Spectroscopy of Fluxional Molecules from (ab Initio) Molecular Dynamics: Resolving Large-Amplitude Motion, Multiple Conformations, and Permutational Symmetries.

S. D. Ivanov, D. Marx, G. Mathias, 2012, Journal of chemical theory and computation.

Solvent reaction coordinate for an SN2 reaction.

B. Peters, G. Schenter, C. Mundy, 2020, The Journal of chemical physics.

Heterogeneity in Single-Molecule Observables in the Study of Supercooled Liquids

Thomas F. Miller, Thomas E. Markland, Y. Levin, 2013 .

Real single ion solvation free energies with quantum mechanical simulation† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc02138k Click here for additional data file.

G. Schenter, C. Mundy, M. Baer, 2017, Chemical science.

Detecting the undetectable: The role of trace surfactant in the Jones-Ray effect.

X. Zhao, A. Nguyen, X. Zhao, 2018, The Journal of chemical physics.

The Role of Broken Symmetry in Solvation of a Spherical Cavity in Classical and Quantum Water Models.

Christopher J Mundy, J. Weeks, G. Schenter, 2014, The journal of physical chemistry letters.

The Diverse Nature of Ion Speciation at the Nanoscale Hydrophobic/Water Interface.

C. Mundy, M. Baer, S. Roke, 2019, The journal of physical chemistry. B.

Direct Observation of the Orientational Anisotropy of Buried Hydroxyl Groups inside Muscovite Mica.

Jinhui Tao, Shuai Zhang, J. D. De Yoreo, 2019, Journal of the American Chemical Society.

Ions interacting in solution: Moving from intrinsic to collective properties

C. Mundy, M. Baer, Timothy T. Duignan, 2016 .

Local Aqueous Solvation Structure Around Ca(2+) During Ca(2+)···Cl(-) Pair Formation.

C. Mundy, M. Baer, 2016, The journal of physical chemistry. B.

Probing the hydration structure of polarizable halides: a multiedge XAFS and molecular dynamics study of the iodide anion.

M. Balasubramanian, G. Schenter, J. Fulton, 2010, The journal of physical chemistry. B.

Thermodynamics of iodide adsorption at the instantaneous air-water interface.

D. Tobias, A. C. Stern, C. Mundy, 2013, The Journal of chemical physics.

Role of Hydration in Magnesium versus Calcium Ion Pairing with Carboxylate: Solution and the Aqueous Interface.

H. Allen, M. Baer, Maria G. Vazquez de Vasquez, 2021, The journal of physical chemistry. B.

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder.

M. Balasubramanian, J. Hutter, G. Schenter, 2019, Physical chemistry chemical physics : PCCP.

Lawrence Berkeley National Laboratory Recent Work Title Supersaturated calcium carbonate solutions are classical

N. Govind, G. Schenter, J. Fulton, 2018 .

Interfacial behavior of perchlorate versus chloride ions in aqueous solutions.

H. Bluhm, I. W. Kuo, M. Baer, 2009, The journal of physical chemistry. B.

Theoretical messenger spectroscopy of microsolvated hydronium and Zundel cations.

D. Marx, G. Mathias, M. Baer, 2010, Angewandte Chemie.

Dissociation of strong acid revisited: X-ray photoelectron spectroscopy and molecular dynamics simulations of HNO3 in water.

D. Tobias, T. Lewis, B. Winter, 2011, The journal of physical chemistry. B.

Conformational dynamics of minimal elastin-like polypeptides: the role of proline revealed by molecular dynamics and nuclear magnetic resonance.

Dominik Marx, Raphael Stoll, Eduard Schreiner, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Divalent Ion Parameterization Strongly Affects Conformation and Interactions of an Anionic Biomimetic Polymer.

Michael D. Daily, C. Mundy, M. Baer, 2016, The journal of physical chemistry. B.

Peptoid Backbone Flexibilility Dictates Its Interaction with Water and Surfaces: A Molecular Dynamics Investigation.

J. Pfaendtner, C. Mundy, M. Baer, 2018, Biomacromolecules.

Toward a unified picture of the water self-ions at the air-water interface: a density functional theory perspective.

D. Tobias, C. Mundy, I. W. Kuo, 2014, The journal of physical chemistry. B.

Molecular-level origin of the carboxylate head group response to divalent metal ion complexation at the air–water interface

Tae Hoon Choi, Mark A. Johnson, H. Allen, 2019, Proceedings of the National Academy of Sciences.

Is Iodate a Strongly Hydrated Cation

M. Balasubramanian, G. Schenter, J. Fulton, 2011 .

Toward an Understanding of the Specific Ion Effect Using Density Functional Theory

C. Mundy, M. Baer, 2011 .

Identifying residual structure in intrinsically disordered systems: a 2D IR spectroscopic study of the GVGXPGVG peptide.

J. Lessing, D. Marx, A. Tokmakoff, 2012, Journal of the American Chemical Society.

Visualization of aluminum ions at the mica water interface links hydrolysis state to surface potential and particle adhesion.

Shi-feng Huang, J. Chun, G. Schenter, 2020, Journal of the American Chemical Society.

Interpreting vibrational sum-frequency spectra of sulfur dioxide at the air/water interface: a comprehensive molecular dynamics study.

Fu-Ming Tao, Christopher J Mundy, F. Tao, 2010, The journal of physical chemistry. B.

Revisiting the hydration structure of aqueous Na.

N. Govind, L. Skinner, C. Benmore, 2017, The Journal of chemical physics.

Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics.

B. Schmidt, P. Jungwirth, C. Mundy, 2014, The journal of physical chemistry letters.

Experimental and DFT Calculated IR Spectra of Guests in Zeolites: Acyclic Olefins and Host–Guest Interactions

S. Auerbach, C. Mundy, M. Baer, 2020 .

Protonation of Serine in Gas and Condensed and Microsolvated States in Aqueous Solution.

S. Raugei, Samantha I. Johnson, M. Baer, 2021, The journal of physical chemistry. A.

Simulation and theory of ions at atmospherically relevant aqueous liquid-air interfaces.

Y. Levin, D. Tobias, A. C. Stern, 2013, Annual review of physical chemistry.

Does Nitric Acid Dissociate at the Aqueous Solution Surface

Douglas J. Tobias, John C. Hemminger, Bernd Winter, 2011 .

Assigning predissociation infrared spectra of microsolvated hydronium cations H3O(+)⋅(H2)n (n=0, 1, 2, 3) by ab initio molecular dynamics.

D. Marx, G. Mathias, M. Baer, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Persistent ion pairing in aqueous hydrochloric acid.

M. Balasubramanian, G. Schenter, J. Fulton, 2014, The journal of physical chemistry. B.

Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory.

Christopher J Mundy, J Ilja Siepmann, D. Tobias, 2011, The Journal of chemical physics.

Hydration Structure of Sodium and Potassium Ions with DFT-MD

M. D. Ben, J. Hutter, G. Schenter, 2018 .

Marcus Theory of Ion-Pairing.

G. Schenter, C. Mundy, Santanu Roy, 2017, Journal of chemical theory and computation.

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions.

G. Schenter, M. Baer, Timothy T. Duignan, 2017, The Journal of chemical physics.

An ab initio approach to understanding the specific ion effect.

C. Mundy, M. Baer, Marcel D. Baer, 2013, Faraday discussions.

No confinement needed: observation of a metastable hydrophobic wetting two-layer ice on graphene.

B. D. Kay, Z. Dohnálek, J. Matthiesen, 2009, Journal of the American Chemical Society.

The Statistical Mechanics of Solution-Phase Nucleation: CaCO$$_3$$ Revisited

G. Schenter, C. Mundy, J. I. Siepmann, 2021 .

Supersaturated calcium carbonate solutions are classical

N. Govind, G. Schenter, J. D. De Yoreo, 2018, Science Advances.

Lawrence Berkeley National Laboratory Recent Work Title Supersaturated calcium carbonate solutions are classical Permalink

N. Govind, G. Schenter, J. Fulton, 2018 .

Ab initio molecular dynamics simulation of proton hopping in a model polymer membrane.

M. Dupuis, C. Mundy, R. Devanathan, 2013, The journal of physical chemistry. B.

Highly Bright and Photostable Two-Dimensional Nanomaterials Assembled from Sequence-Defined Peptoids

Yang Song, Yuehe Lin, Dan Du, 2021 .

Highly stable and self-repairing membrane-mimetic 2D nanomaterials assembled from lipid-like peptoids

Michael D. Daily, Haibao Jin, Xin Zhang, 2016, Nature Communications.

Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics Simulations.

G. Mathias, M. Baer, Marcel D. Baer, 2011, Journal of chemical theory and computation.

Mass density fluctuations in quantum and classical descriptions of liquid water.

J. Hutter, G. Schenter, Yannick Misteli, 2017, The Journal of chemical physics.

Reaction Rate Theory in Coordination Number Space: An Application to Ion Solvation

G. Schenter, C. Mundy, Santanu Roy, 2016 .

Water Lone Pair Delocalization in Classical and Quantum Descriptions of the Hydration of Model Ions.

J. Weeks, G. Schenter, C. Mundy, 2018, The journal of physical chemistry. B.

Electrochemical Surface Potential Due to Classical Point Charge Models Drives Anion Adsorption to the Air-Water Interface.

Y. Levin, D. Tobias, A. C. Stern, 2013, The journal of physical chemistry letters.

Spectral signatures of the pentagonal water cluster in bacteriorhodopsin.

D. Tobias, D. Marx, G. Mathias, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Tuning crystallization pathways through sequence engineering of biomimetic polymers.

Xiang Ma, Shuai Zhang, Chun-Long Chen, 2017, Nature materials.

Understanding the scale of the single ion free energy: A critical test of the tetra-phenyl arsonium and tetra-phenyl borate assumption.

C. Mundy, M. Baer, Timothy T. Duignan, 2018, The Journal of chemical physics.

Potential proton-release channels in bacteriorhodopsin.

D. Marx, G. Mathias, M. Baer, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Resolving Heterogeneous Dynamics of Excess Protons in Aqueous Solution with Rate Theory.

G. Schenter, C. Mundy, Santanu Roy, 2020, The journal of physical chemistry. B.

Co-Assembly of Carbon Nanotube Porins into Biomimetic Peptoid Membranes.

A. Noy, Chun-Yuan Chen, Jinhui Tao, 2023, Small.

Mixed Molecular and Dissociative Water Adsorption on Hydroxylated TiO2(110): An Infrared Spectroscopy and Ab Initio Molecular Dynamics Study

C. Mundy, M. Baer, Marcel D. Baer, 2022, The Journal of Physical Chemistry C.

Polarization- and Azimuth-Resolved Infrared Spectroscopy of Water on TiO2(110): Anisotropy and the Hydrogen-Bonding Network.

J. VandeVondele, R. Rousseau, C. Mundy, 2012, The journal of physical chemistry letters.

Atomistic insight on structure and dynamics of spinach acyl carrier protein with substrate length

J. Shanklin, S. Raugei, M. Baer, 2021, Biophysical journal.

Inverse temperature transition of a biomimetic elastin model: reactive flux analysis of folding/unfolding and its coupling to solvent dielectric relaxation.

D. Marx, R. Rousseau, E. Schreiner, 2006, The journal of physical chemistry. B.

Toward a unified picture of the water self-ions at the air-water interface: a density functional theory perspective.

D. Tobias, C. Mundy, I. W. Kuo, 2014, The journal of physical chemistry. B.