| 553 - 570 |
Global Sensitivity Analysis with Small Sample Sizes: Ordinary Least Squares Approach
Davis MJ, Liu W, Sivaramakrishnan R |
| 571 - 578 |
Dynamic Fluctuation of U3+ Coordination Structure in the Molten LiCl-KCl Eutectic via First Principles Molecular Dynamics Simulations
Li XJ, Song J, Shi SP, Yan LM, Zhang ZC, Jiang T, Peng SM |
| 579 - 586 |
Photodissociation Dynamics of the i-Methylvinoxy Radical at 308, 248, and 225 nm Using Fast Beam Photofragment Translational Spectroscopy
Nichols B, Sullivan EN, Ryazanov M, Neumark DM |
| 587 - 594 |
Surface Orientation and Temperature Effects on the Interaction of Silicon with Water: Molecular Dynamics Simulations Using ReaxFF Reactive Force Field
Wen JL, Ma TB, Zhang WW, van Duin ACT, Lu XC |
| 595 - 607 |
Kinetics and Mechanistic Investigations of Atmospheric Oxidation of HFO-1345fz by OH Radical: Insights from Theory
Rao PK, Gejji SP |
| 608 - 615 |
Dynamic Flexibility of Hydrogenase Active Site Models Studied with 2D-IR Spectroscopy
Eckert PA, Kubarych KJ |
| 616 - 622 |
Elucidating the H-Bonding Environment of Coumarin 102 in a Phenol-Cyclohexane Mixture by Molecular Dynamics Simulation: Implications for H-Bond-Guided Photoinduced Electron Transfer
Hossen T, Sahu K |
| 623 - 630 |
Atomic-Level Structure Characterization of Biomass Pre- and Post-Lignin Treatment by Dynamic Nuclear Polarization-Enhanced Solid-State NMR
Perras FA, Luo H, Zhang XM, Mosier NS, Pruski M, Abu-Omar MM |
| 631 - 637 |
Theoretical Study on Reaction Pathways Leading to CO and CO2 in the Pyrolysis of Resorcinol
Furutani Y, Kudo S, Hayashi J, Norinaga K |
| 638 - 647 |
Modeling of Extended N-H Solids at High Pressures
Batyrev IG |
| 648 - 660 |
Stationary Conditions of the Electron Density Along the Reaction Path: Connection with Conceptual DFT and Information Theory
Gonzalez CA, Squitieri E, Franco HJ, Rincon LC |
| 661 - 668 |
First-Principles Study of Molecular Clusters Formed by Nitric Acid and Ammonia
Ling JF, Ding XL, Li ZY, Yang JL |
| 669 - 679 |
High-Level ab Initio Predictions for the Ionization Energies, Bond Dissociation Energies, and Heats of Formation of Titanium Oxides and Their Cations (TiOn/TiOn+, n=1 and 2)
Pan Y, Luo ZH, Chang YC, Lau KC, Ng CY |
| 680 - 689 |
Theoretical Investigation of the Interfaces and Mechanisms of Induced Spin Polarization of 1D Narrow Zigzag Graphene- and h-BN Nanoribbons on a SrO-Terminated LSMO(001) Surface
Avramov P, Kuzubov AA, Kuklin AV, Lee H, Kovaleva EA, Sakai S, Entani S, Naramoto H, Sorokin PB |
| 690 - 698 |
Theoretical Studies of Photodeactivation Pathways of NHC-Chelate Pt(II) Compounds with Different Numbers of Triarylboron Units: Radiative and Nonradiative Decay Processes
Zhang FY, Xu YY, Zhang WT, Shen W, Li M, He RX |
| 699 - 707 |
Prediction of pK(a) Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods
Jensen JH, Swain CJ, Olsen L |
| 708 - 716 |
Frozen Virtual Natural Orbitals for Coupled-Cluster Linear-Response Theory
Kumar A, Crawford TD |
| 717 - 728 |
Efficient Implementation of Energy Decomposition Analysis for Second-Order Moller-Plesset Perturbation Theory and Application to Anion-pi Interactions
Thirman J, Head-Gordon M |
| 729 - 740 |
Combined Utilization of H-1 NMR, IR, and Theoretical Calculations To Elucidate the Conformational Preferences of Some L-Histidine Derivatives
Braga CB, Rittner R |
