| 10393 - 10406 |
Isolating the Contributions of Specific Network Sites to the Diffuse Vibrational Spectrum of Interfacial Water with Isotopomer-Selective Spectroscopy of Cold Clusters
Yang N, Khuu T, Mitra S, Duong CH, Johnson MA, DiRisio RJ, McCoy AB, Miliordos E, Xantheas SS |
| 10407 - 10421 |
Negative Ion Resonance States: The Fock-Space Coupled-Cluster Way
Basumallick S, Sajeev Y, Pal S, Vaval N |
| 10422 - 10433 |
Intrastrand Photolesion Formation in Thio-Substituted DNA: A Case Study Including Single-Reference and Multireference Methods
Vos E, Scott TR, Gonzalez-Vazquez J, Corral I, Truhlar DG, Gagliardi L |
| 10434 - 10446 |
Experimental and Theoretical Investigations of the Radical-Radical Reaction: N2H3 + NO2
Vaghjiani GL, Sun HY, Chambreau SD |
| 10447 - 10456 |
Singlet Fission Dynamics in Tetracene Single Crystals Probed by Polarization-Dependent Two-Dimensional Electronic Spectroscopy
Wang GD, Zhang CF, Liu ZX, Wang R, Ma HB, Wang XY, Xiao M |
| 10457 - 10471 |
Conformational Control of the Photodynamics of a Bilirubin Dipyrrinone Subunit: Femtosecond Spectroscopy Combined with Nonadiabatic Simulations
Janos J, Madea D, Mahvidi S, Mujawar T, Svenda J, Suchan J, Slavicek P, Klan P |
| 10472 - 10481 |
Systematic Study of the Properties of CdS Clusters with Carboxylate Ligands Using a Deep Neural Network Potential Developed with Data from Density Functional Theory Calculations
Nguyen KA, Pachter R, Day PN |
| 10482 - 10494 |
Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn-Sham Density Functional Theory with Long-Range Corrected Functionals
Hirao K, Nakajima T, Chan B, Song JW, Bae HS |
| 10495 - 10506 |
Solid-State NMR Spectroscopy Study of Molecular Dynamics of Pyridine 1-Oxide Encapsulated in p-tert-Butylcalix[4]arene
Nobleman J |
| 10507 - 10516 |
Ionic Liquid Clusters Generated from Electrospray Thrusters: Cold Ion Spectroscopic Signatures of Size-Dependent Acid-Base Interactions
Zeng HJ, Khuu T, Chambreau SD, Boatz JA, Vaghjiani GL, Johnson MA |
| 10517 - 10526 |
Two-Color Resonant Two-Photon Mass-Analyzed Threshold Ionization of 2,4-Difluoroanisole and the Additivity Relation of Ionization Energy
Tzeng SY, Takahashi K, Tzeng WB |
| 10527 - 10539 |
Seed-Adsorbate Interactions as the Key of Heterogeneous Butanol and Diethylene Glycol Nucleation on Ammonium Bisulfate and Tetramethylammonium Bromide
Keshavarz F, Kurten T, Vehkamaki H, Kangasluoma J |
| 10540 - 10549 |
Energetics for Proton Reduction in FeFe Hydrogenase
Siegbahn PEM, Liao RZ |
| 10550 - 10564 |
Visible, Near-Infrared, and Dual-Range Luminescence Spanning the 4f Series Sensitized by a Gallium(III)/Lanthanide(III) Metallacrown Structure
Salerno EV, Eliseeva SV, Schneider BL, Kampf JW, Petoud S, Pecoraro VL |
| 10565 - 10579 |
Spectroscopic/Bond Property Relationship in Group 11 Dihydrides via Relativistic Four-Component Methods
Sorbelli D, De Santis M, Belanzoni P, Belpassi L |
| 10580 - 10591 |
High-Pressure Equation of State of 1,3,5-triamino-2,4,6-trinitrobenzene: Insights into the Monoclinic Phase Transition, Hydrogen Bonding, and Anharmonicity
Steele BA, Stavrou E, Prakapenka VB, Kroonblawd MP, Kuo IFW |
| 10592 - 10599 |
Impact of Adsorbed Water on the Interaction of Limonene with Hydroxylated SiO2: Implications of pi-Hydrogen Bonding for Surfaces in Humid Environments
Frank ES, Fan HY, Shrestha M, Riahi S, Tobias DJ, Grassian VH |
| 10600 - 10615 |
Predicting Total Electron-Ionization Cross Sections and GC-MS Calibration Factors Using Machine Learning
Bose A, Westmoreland PR |
| 10616 - 10623 |
Tuplewise Material Representation Based Machine Learning for Accurate Band Gap Prediction
Na GS, Jang S, Lee YL, Chang H |
| 10624 - 10634 |
FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors
Lin KH, Corminboeuf C |
| 10635 - 10635 |
The Role of Ozone Vibrational Resonances in the Isotope Exchange Reaction (OO)-O-16-O-16 + O-18 -> (OO)-O-16-O-18 + O-16: The Time-Dependent Picture (vol 123, pg 7733, 2019)
Yuen CH, Lapierre D, Gatti F, Kokoouline V, Tyuterev VG |
