Search Results - "Xantheas, Sotiris S."

Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21 by Liu, Jinfeng, Yang, Jinrong, Zeng, Xiao Cheng, Xantheas, Sotiris S., Yagi, Kiyoshi, He, Xiao

“…The spectroscopic features of protonated water species in dilute acid solutions have been long sought after for understanding the microscopic behavior of the…”
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The Origin of the Reactivity of the Criegee Intermediate: Implications for Atmospheric Particle Growth by Miliordos, Evangelos, Xantheas, Sotiris S.

“…The electronic structure of the simplest Criegee intermediate, H2COO, is practically that of a closed shell. On the biradical scale (β), where 0 corresponds to…”
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Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O) n=2–28 Clusters by Fournier, Joseph A, Wolke, Conrad T, Johnson, Mark A, Odbadrakh, Tuguldur T, Jordan, Kenneth D, Kathmann, Shawn M, Xantheas, Sotiris S

“…We review the role that gas-phase, size-selected protonated water clusters, H+(H2O) n , have played in unraveling the microscopic mechanics responsible for the…”
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Ultrafast Dynamics of Liquid Water: Energy Relaxation and Transfer Processes of the OH Stretch and the HOH Bend by Imoto, Sho, Xantheas, Sotiris S, Saito, Shinji

“…The vibrational energy relaxation and transfer processes of the OH stretching and HOH bending vibrations in liquid water are investigated via the theoretical…”
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Structure of Gas Phase Monohydrated Nicotine: Implications for Nicotine’s Native Structure in the Acetylcholine Binding Protein by Santis, Garrett D., Takeda, Naoya, Hirata, Keisuke, Tsuruta, Kazuya, Ishiuchi, Shun-ichi, Xantheas, Sotiris S., Fujii, Masaaki

“…We report a joint experimental–theoretical study of the never reported before structure and infrared spectra of gas phase monohydrated nicotine (NIC) and…”
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Beyond Badger’s Rule: The Origins and Generality of the Structure–Spectra Relationship of Aqueous Hydrogen Bonds by Boyer, Mark A, Marsalek, Ondrej, Heindel, Joseph P, Markland, Thomas E, McCoy, Anne B, Xantheas, Sotiris S

“…The structure of hydrogen bonded networks is intimately intertwined with their dynamics. Despite the incredibly wide range of hydrogen bond strengths…”
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Gas phase protonated nicotine is a mixture of pyridine- and pyrrolidine-protonated conformers: implications for its native structure in the nicotinic acetylcholine receptor by Takeda, Naoya, Hirata, Keisuke, Tsuruta, Kazuya, Santis, Garrett D, Xantheas, Sotiris S, Ishiuchi, Shun-Ichi, Fujii, Masaaki

“…The infrared (IR) spectra of gas phase protonated nicotine has been measured in the never-before probed N-H "fingerprint region" (3200-3500 cm ). The…”
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Spying on the neighbors' pool by Xantheas, Sotiris S.

“…Spectral signatures are obtained for the movement of protons in cold water clusters The structure and properties of the proton in water are of fundamental…”
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Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice by Imoto, Sho, Xantheas, Sotiris S, Saito, Shinji

“…The intensity of the HOH bend in the infrared (IR) spectrum of ice is significantly smaller than the corresponding one in liquid water. This difference in the…”
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Isotope Effects in the Zundel–Eigen Isomerization of H+(H2O)6 by Finney, Jacob M., Choi, Tae Hoon, Huchmala, Rachel M., Heindel, Joseph P., Xantheas, Sotiris S., Jordan, Kenneth D., McCoy, Anne B.

“…The isomerization pathway between the energetically low-lying Zundel and Eigen isomers of the protonated water hexamer was investigated using high-level ab…”
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High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16 by Yoo, Soohaeng, Aprà, Edoardo, Zeng, Xiao Cheng, Xantheas, Sotiris S

“…The lowest-energy structures of water clusters (H2O)16 and (H2O)17 were revisited at the MP2 and CCSD(T) levels of theory. A new global minimum structure for…”
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The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes by Mejuto-Zaera, Carlos, Tzeli, Demeter, Williams-Young, David, Tubman, Norm M, Matoušek, Mikuláš, Brabec, Jiri, Veis, Libor, Xantheas, Sotiris S, de Jong, Wibe A

“…Iron–sulfur clusters comprise an important functional motif in the catalytic centers of biological systems, capable of enabling important chemical…”
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Why Is MP2-Water “Cooler” and “Denser” than DFT-Water? by Willow, Soohaeng Yoo, Zeng, Xiao Cheng, Xantheas, Sotiris S, Kim, Kwang S, Hirata, So

“…Density functional theory (DFT) with a dispersionless generalized gradient approximation (GGA) needs much higher temperature and pressure than the ambient…”
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The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited by Fanourgakis, George S, Xantheas, Sotiris S

“…We present a revision of the flexible, polarizable, Thole-type interaction potential for water [J. Chem. Phys. 2002, 116, 5115], which allows for…”
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Probing the selectivity of Li + and Na + cations on noradrenaline at the molecular level by Ishiuchi, Shun-Ichi, Wako, Hiromichi, Xantheas, Sotiris S, Fujii, Masaaki

“…Although several mechanisms concerning the biological function of lithium salts, drugs having tranquilizing abilities, have been proposed so far, the key…”
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Cooperative Roles of Charge Transfer and Dispersion Terms in Hydrogen-Bonded Networks of (H2O) n , n = 6, 11, and 16 by Iwata, Suehiro, Bandyopadhyay, Pradipta, Xantheas, Sotiris S

“…The perturbation expansion based on the locally-projected molecular orbital (LPMO PT) was applied to the study of the hydrogen-bonded networks of water…”
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Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals by Hammond, Jeff R, Govind, Niranjan, Kowalski, Karol, Autschbach, Jochen, Xantheas, Sotiris S

“…The static dipole polarizabilities of water clusters (2<or=N<or=12) are determined at the coupled-cluster level of theory (CCSD). For the dipole polarizability…”
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Infrared detection of (H2O)20 isomers of exceptional stability: a drop-like and a face-sharing pentagonal prism cluster by Pradzynski, Christoph C, Dierking, Christoph W, Zurheide, Florian, Forck, Richard M, Buck, Udo, Zeuch, Thomas, Xantheas, Sotiris S

“…Water clusters with internally solvated water molecules are widespread models that mimic the local environment of the condensed phase. The appearance of stable…”
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Is Electronegativity a Useful Descriptor for the Pseudo-Alkali Metal NH4? by Whiteside, Alexander, Xantheas, Sotiris S., Gutowski, Maciej

“…Molecular ions in the form of “pseudo‐atoms” are common structural motifs in chemistry, with properties that are transferrable between different compounds. We…”
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The water dimer II: Theoretical investigations by Mukhopadhyay, Anamika, Xantheas, Sotiris S., Saykally, Richard J.

“…[Display omitted] •Detailed structure of the water hydrogen bond.•Universal water potential model.•Hydrogen bond tunneling dynamics.•12 dimensional VRT…”
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