| 5407 - 5417 |
Prediction of Excited-State Properties of Oligoacene Crystals Using Fragment-Based Quantum Mechanical Method
Liu JF, Sun H, Glover WJ, He X |
| 5418 - 5427 |
Kinetics and Mechanism of the Concurrent Reactions of Hexathionate with S(IV) and Thiosulfate in a Slightly Acidic Medium
Pan CW, Lv FP, Kegl T, Horvath AK, Gao QY |
| 5428 - 5435 |
Revisiting the Recoherence Problem in the Fewest Switches Surface Hopping Algorithm
Miao GH, Subotnik J |
| 5436 - 5445 |
Systematic Application of the Principle of Detailed Balancing to Complex Homogeneous Chemical Reaction Mechanisms
Stanbury DM, Hoffman D |
| 5446 - 5462 |
Elucidating the Chemical Dynamics of the Elementary Reactions of the 1-Propynyl Radical (CH3CC; X(2)A(1)) with Methylacetylene (H3CCCH; X(1)A(1)) and Allene (H2CCCH2; X(1)A(1))
He C, Zhao L, Thomas AM, Morozov AN, Mebel AM, Kaiser RI |
| 5463 - 5471 |
Optically Induced Electron Transfer in Mixed-Valence States: A Model Study on Electronic Transitions, Relaxation Dynamics, and Transient Absorption Spectroscopy
Glaab F, Wehner JG, Lambert C, Engel V |
| 5472 - 5490 |
To Boldly Look Where No One Has Looked Before: Identifying the Primary Photoproducts of Acetylacetone
Antonov I, Voronova K, Chen MW, Sztaray B, Hemberger P, Bodi A, Osborn DL, Sheps L |
| 5491 - 5503 |
Vibronic Coupling and Excitation Transfer in Hydrogen-Bonded Molecular Dimers: A Quantum Dynamical Analysis
Goswami S, Kopec S, Koppel H |
| 5504 - 5516 |
Molecular Hydration of Carbonic Acid: Ab Initio Quantum Chemical and Density Functional Theory Investigation
Kulkarni AD |
| 5517 - 5524 |
Face-Sharing Homo- and Hetero-Bitetrahexahedral Superatomic Molecules M1M2@Li-20 (M-1/M-2 = Ti and W)
Yan LJ |
| 5525 - 5536 |
On the Charge-Transfer Excitations in Azobenzene Maleimide Compounds: A Theoretical Study
Isac DL, Airinei A, Maftei D, Humelnicu I, Mocci F, Laaksonen A, Pinteala M |
| 5537 - 5541 |
Tautomeric Hydrogen Bond in Dimers of Ibuprofen
Demkin AG, Kolesov BA |
| 5542 - 5554 |
Tris(butadiene) Metal Complexes of the First-Row Transition Metals versus Coupling of Butadiene to Eight- and Twelve-Carbon Hydrocarbon Chains
Fan QC, Li HD, Fu J, Fang ZX, Xu YG, Feng H, Xie YM, King RB, Schaefer HF |
| 5555 - 5565 |
Complexes of Zn(II)-Triazoles with CO2 and H2O: Structures, Energetics, and Applications
Dahmani R, Grubisic S, Ben Yaghlane S, Boughdiri S, Hochlaf M |
| 5566 - 5573 |
Theoretical Estimation of Donor Strength of Common Conjugated Units for Organic Electronics
Kose ME |
| 5574 - 5579 |
Remarkably Intricate Raman Spectra of Platinum(II)-Ligand Skeletal Modes in Diamminedihalido Complexes
Belanger-Desmarais N, Schutz M, Reber C |
| 5580 - 5589 |
Are Explicit Solvent Models More Accurate than Implicit Solvent Models? A Case Study on the Menschutkin Reaction
Chen JB, Shao YH, Ho JM |
| 5590 - 5599 |
Methane to Methanol Conversion Facilitated by Transition-Metal Methyl and Methoxy Units: The Cases of FeCH3+ and FeOCH3+
Khan SN, Miliordos E |
| 5600 - 5612 |
Equilibrium Structures of the Phosphorus Trihalides PF3 and PCl3, and the Phosphoranes PH3F2, PF5, PCl3F2, and PCl5
Breidung J, Thiel W |
| 5613 - 5620 |
Assignment of Infrared-Active Combination Bands in the Vibrational Spectra of Protonated Molecular Clusters Using Driven Classical Trajectories: Application to N4H+ and N4D+
Hooper R, Boutwell D, Kaledin M |
| 5621 - 5632 |
Organic Enrichment at Aqueous Interfaces: Cooperative Adsorption of Glucuronic Acid to DPPC Monolayers Studied with Vibrational Sum Frequency Generation
Link KA, Spurzem GN, Tuladhar A, Chase Z, Wang ZM, Wang HF, Walker RA |
| 5633 - 5639 |
First-Principles Study of the Reaction Mechanism of CHO plus H on Graphene Surface
Kayanuma M, Shoji M, Furuya K, Kamiya K, Aikawa Y, Umemura M, Shigeta Y |
| 5640 - 5648 |
An Experimental and Modeling Study of Nanoparticle Formation and Growth from Dimethylamine and Nitric Acid
Chee S, Myllys N, Barsanti KC, Wong BM, Smith JN |
| 5649 - 5659 |
Time-Dependent Long-Range-Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model
Nishimoto Y |
| 5660 - 5672 |
Density Functional Calculations of Electron Paramagnetic Resonance g- and Hyperfine-Coupling Tensors Using the Exact Two-Component (X2C) Transformation and Efficient Approximations to the Two-Electron Spin-Orbit Terms
Wodynski A, Kaupp M |
| 5673 - 5682 |
An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families
Welch BK, Dawes R, Bross DH, Ruscic B |
