| 5503 - 5512 |
Kinetic Investigations of the Reaction of Phenyl Radicals with Ethyl Acetate in the Gas Phase: An Experimental and Computational Study
Mondal K, Rajakumar B |
| 5513 - 5522 |
Investigation of Ferrocene Linkers in beta-Substituted Porphyrins
Mapley JI, Hayes P, Officer DL, Wagner P, Gordon KC |
| 5523 - 5533 |
Molecular Orbitals Support Energy-Stabilizing "Bonding" Nature of Bader's Bond Paths
Cukrowski I, de Lange JH, van Niekerk DME, Bates TG |
| 5534 - 5541 |
Resolution Enhancement in Wide-Field IR Imaging and Time-Domain Spectroscopy Using Dielectric Microspheres
Edun DN, Nelmark CE, Serrano AL |
| 5542 - 5554 |
Decomposition and Energy-Enhancement Mechanism of the Energetic Binder Glycidyl Azide Polymer at Explosive Detonation Temperatures
Liu DY, Geng DS, Yang K, Lu JY, Chan SHY, Chen C, Hng HH, Chen L |
| 5555 - 5562 |
Fragmentation Patterns of Radiosensitizers Metronidazole and Nimorazole upon Valence Ionization
Itala E, Niskanen J, Pihlava L, Kukk E |
| 5563 - 5569 |
Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Property and Molecular Nonlinearity
Liu ZY, Tian ZQ, Lu T, Hua SG |
| 5570 - 5579 |
Difficulties of Popular Density Functionals to Describe the Conformational Isomerism in Iodoacetic Acid
Wagner JP |
| 5580 - 5589 |
Electronic States and Nonradiative Decay of Cold Gas-Phase Cinnamic Acid Derivatives Studied by Laser Spectroscopy with a Laser-Ablation Technique
Iida Y, Kinoshita SN, Kenjo S, Muramatsu S, Inokuchi Y, Zhu CY, Ebata T |
| 5590 - 5598 |
Probing the Hydrogen Bonding in Microsolvated Clusters of Au-1,2(-)(Solv)(n) (Solv = C2H5OH, n-C3H7OH; n=1-3 for Au-; n=1 for Au-2(-))
Wang YT, Han CC, Fei ZJ, Dong CW, Liu HT |
| 5599 - 5605 |
Exploring the Absorption Spectrum of Simulated Water from MHz to Infrared
Carlson S, Brunig FN, Loche P, Bonthuis DJ, Netz RR |
| 5606 - 5614 |
Unveiling the Physics Behind Hybrid Functionals
Smiga S, Constantin LA |
| 5615 - 5620 |
Theoretical Study of the Role of a Catalytic Water Molecule in the Hydrolysis of Thionyl Tetrafluoride (SOF4)
Wang M, Hou H, Wang BS, Xu HJ, Zeng CY, Hu H, Gao YN |
| 5621 - 5630 |
Thermodynamic Signatures of the Origin of Anti-Hofmeister Selectivity for Phosphate at Aqueous Interfaces
Grooms AJ, Neal JF, Ng KC, Zhao W, Flood AH, Allen HC |
| 5631 - 5645 |
Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems
Bertels LW, Newcomb LB, Alaghemandi M, Green JR, Head-Gordon M |
| 5646 - 5656 |
A Systematic Theoretical Kinetics Analysis for the Waddington Mechanism in the Low-Temperature Oxidation of Butene and Butanol Isomers
Li Y, Zhao Q, Zhang YJ, Huang ZH, Sarathy SM |
| 5657 - 5663 |
Microscopic Analysis of Heterogeneous Nucleation of Nanoparticle Superstructures
Goppert AK, Gonzalez-Rubio G, Colfen H |
| 5664 - 5674 |
Interpolative Separable Density Fitting Decomposition for Accelerating Hartree-Fock Exchange Calculations within Numerical Atomic Orbitals
Qin XM, Liu J, Hu W, Yang JL |
| 5675 - 5683 |
Vibrational Sum-Frequency Generation Spectroscopy in the Energy Representation from Dual-Level Molecular Dynamics Simulations
Martins-Costa MTC, Ruiz-Lopez MF |
| 5684 - 5695 |
Efficient Construction of Excited-State Hessian Matrices with Machine Learning Accelerated Multilayer Energy-Based Fragment Method
Chen WK, Zhang YL, Jiang B, Fang WH, Cui GL |
