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Theoretical and Computational Chemistry

Working Paper

Using collocation and solutions for a sum-of-product potential to compute vibrational energy levels for general potentials

Jesse Simmons, Tucker Carrington

138

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Theoretical and Computational Chemistry

Working Paper

Microsecond Timescale Simulations at the Transition State of PmHMGR Predict Remote Allosteric Residues

Taylor Quinn, Calvin N. Steussy, Brandon E. Haines, Jinping Lei, Wei Wang, Fu Kit Sheong, Cynthia V. Stauffacher, Xuhui Huang, Per-Ola Norrby, Paul Helquist, Olaf Wiest

615

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Physical Chemistry

Working Paper

An Iterative Ab Initio Non-Hermitian Floquet Method for Photoionization Resonances

sajeev Y

246

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Earth, Space, and Environmental Chemistry

Working Paper

Sulphur and Molybdenum Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics

Scott D. Midgley, Devis Di Tommaso, Dominik Fleitmann, Ricardo Grau-Crespo

299

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Physical Chemistry

Working Paper

BrHgO• + C2H4 and BrHgO• + HCHO in Atmospheric Oxidation of Mercury: Determining Rate Constants of Reactions with Pre-Reactive Complexes and a Bifurcation

Khoa T. Lam, Curtis J. Wilhelmsen, Theodore Dibble

621

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Nanoscience

Working Paper

Metalloporphyrins into Mesoporous Photonic Crystals: Towards Nanostructured Sensing Devices

Rolando M. Caraballo, Diego Onna, Nicolás López Abdala, Galo J.A.A. Soler-Illia, Mariana Hamer

402

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Theoretical and Computational Chemistry

Working Paper

Surface Chemical Trapping of Optical Cycling Centers

Han Guo, Claire E. Dickerson, Ashley Shin, Changling Zhao, Timothy Atallah, Justin Caram, Wesley C. Campbell, Anastassia N. Alexandrova

300

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Physical Chemistry

Working Paper

The Interaction of Chondroitin Sulfate with a Lipid Monolayer Observed by Using Nonlinear Vibrational Spectroscopy

Gergo Peter Szekeres, Szilvia Krekic, Rebecca L. Miller, Mark Mero, Kevin Pagel, Zsuzsanna Heiner

229

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Inorganic Chemistry

Working Paper

Patterning Polyelectrolyte Complexes with Alternating Monomer Sequence Distributions

Abraham Herzog-Arbeitman, Jeffrey Ting, Siqi Meng, Hao Wu, Matthew Tirrell

576

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1

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Inorganic Chemistry

Working Paper

Geometric Analysis and Formability of the Cubic A2BX6 Vacancy Ordered Double Perovskite Structure

Anjie Cheng, Chenyang Lyu, Tianyi Shi, Ziheng Wang, Robert Palgrave

413

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Using collocation and solutions for a sum-of-product potential to compute vibrational energy levels for general potentials

Microsecond Timescale Simulations at the Transition State of PmHMGR Predict Remote Allosteric Residues

An Iterative Ab Initio Non-Hermitian Floquet Method for Photoionization Resonances

Sulphur and Molybdenum Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics

BrHgO• + C2H4 and BrHgO• + HCHO in Atmospheric Oxidation of Mercury: Determining Rate Constants of Reactions with Pre-Reactive Complexes and a Bifurcation

Metalloporphyrins into Mesoporous Photonic Crystals: Towards Nanostructured Sensing Devices

Surface Chemical Trapping of Optical Cycling Centers

The Interaction of Chondroitin Sulfate with a Lipid Monolayer Observed by Using Nonlinear Vibrational Spectroscopy

Patterning Polyelectrolyte Complexes with Alternating Monomer Sequence Distributions

Geometric Analysis and Formability of the Cubic A2BX6 Vacancy Ordered Double Perovskite Structure