| 8875 - 8883 |
Viewpoints on the 2020 Virtual Conference on Theoretical Chemistry
DiRisio RJ, Jones CM, Ma H, Rousseau BJG |
| 8884 - 8896 |
Chemical Activation of Water Molecule by Collision with Spin-Orbit-State-Selected Vanadium Cation: Quantum-Electronic-State Control of Chemical Reactivity
Xu YT, Chang YC, Parziale M, Wannenmacher A, Ng CY |
| 8897 - 8906 |
The Mechanics of the Bicycle Pedal Photoisomerization in Crystalline cis,cis-1,4-Diphenyl-1,3-butadiene
Aldaz CR, Martinez TJ, Zimmerman PM |
| 8907 - 8917 |
Dynamics of Pyrene-Dimer Association and Ensuing Pyrene-Dimer Dissociation
Chakraborty D, Lischka H, Hase WL |
| 8918 - 8930 |
Steady-State Fluorescence Signatures of Intramolecular Singlet Fission from Stochastic Predictions
Walwark DJ, Grey JK |
| 8931 - 8942 |
Passivating Nucleobases Bring Charge Transfer Character to Optically Active Transitions in Small Silver Nanoclusters
Jabed MA, Dandu N, Tretiak S, Kilina S |
| 8943 - 8948 |
Rotational Mode Specificity in the F- + CH3I(v=0, JK) S(N)2 and Proton-Transfer Reactions
Papp P, Czako G |
| 8949 - 8958 |
Halogen-Doping Effect on the Delithiation and Charge Transfer of (Li2S)(10) Cluster
Torres AE, Fomine S |
| 8959 - 8977 |
Conformations in Solution and in Solid-State Polymorphs: Correlating Experimental and Calculated Nuclear Magnetic Resonance Chemical Shifts for Tolfenamic Acid
Blade H, Blundell CD, Brown SP, Carson J, Dannatt HRW, Hughes LP, Menakath AK |
| 8978 - 8993 |
Modeling Hydrogen Release from Water with Borane and Alane Catalysts: A Unified Reaction Valley Approach
Nanayakkara S, Freindorf M, Tao YW, Kraka E |
| 8994 - 9003 |
Protonation of Planar and Nonplanar Porphyrins: A Calorimetric and Computational Study
Ballester M, Ravotto L, Quirke JME, de la Vega RL, Shelnutt JA, Cheprakov AV, Vinogradov SA, Medforth CJ |
| 9004 - 9010 |
Not Completely Innocent: How Argon Binding Perturbs Cationic Copper Clusters
Jamshidi Z, Lushchikova OV, Bakker JM, Visscher L |
| 9011 - 9020 |
Description of Two-Particle One-Hole Electronic Resonances Using Orbital Stabilization Methods
Thodika M, Mackouse N, Matsika S |
| 9021 - 9034 |
Neutral and Multicharged Ions of Small Aluminum Oxides: Structures, Spectroscopy, and Energetics
Terzi N, Ben Yaghlane S, Jaidane NE, Chambaud G, Hochlaf M |
| 9035 - 9043 |
Optical Trapping-Microspectroscopy of Single Aerosol Microdroplets in Air: Supercooling of Dimethylsulfoxide Microdroplets
Miura A, Nakajima R, Abe S, Kitamura N |
| 9044 - 9060 |
Heuristic Global Optimization in Chemical Compound Space
Rinderspacher BC |
| 9061 - 9074 |
pK-Yay: A Black-Box Method Using Density Functional Theory and Implicit Solvation Models to Compute Aqueous pK(a) Values of Weak and Strong Acids
Pereira RW, Ramabhadran RO |
| 9075 - 9087 |
Natural Orbital Branching Scheme for Time-Dependent Density Functional Theory Nonadiabatic Simulations
Wang LW |
| 9088 - 9104 |
Semicontinuum (Cluster-Continuum) Modeling of Acid-Catalyzed Aqueous Reactions: Alkene Hydration
Patel DH, East ALL |
| 9105 - 9112 |
Multiagent Consensus Equilibrium in Molecular Structure Determination
Ulcickas JRW, Cao ZY, Rong JY, Bouman CA, Slipchenko LV, Buzzard GT, Simpson GJ |
