| 6745 - 6763 |
A Perspective on Deep Learning for Molecular Modeling and Simulations
Zhang J, Lei YK, hZang Z, Chang JH, Li MD, Han X, Yang LJ, Yang YI, Gao YQ |
| 6764 - 6777 |
Quantum Trajectories for the Dynamics in the Exact Factorization Framework: A Proof-of-Principle Test
Talotta F, Agostini F, Ciccotti G |
| 6778 - 6789 |
Theoretical Molecular Design of Phenanthrenes for Singlet Fission by Diazadibora-Substitution
Nagami T, Miyamoto H, Yoshida W, Okada K, Tonami T, Nakano M |
| 6790 - 6793 |
Low-Energy-Positron Scattering by Acetone
Lima RO, Moreira GM, Bettega MHF, Sanchez SD |
| 6794 - 6800 |
Final-State-Resolved Dynamics of the H-3(+) + CO -> H-2 +HCO+/HOC+ Reaction: A Quasi-Classical Trajectory Study
Zhu YF, Tian L, Song HW, Yang MH |
| 6801 - 6823 |
Investigating the Photochemical Decomposition of Solid 1,3,5-Trinitro-1,3,5-triazinane (RDX)
Singh SK, Vuppuluri V, Son SF, Kaiser RI |
| 6824 - 6833 |
Theoretical Study of the Anisotropy Spectra of the Valine Zwitterion and Glyceraldehyde
Su J, Suo BB, Cassam-Chena P |
| 6834 - 6844 |
Solvation Structures and Deactivation Pathways of Luminescent Isothiazole-Derived Nucleobases: (tz)A, (tz)G, and I-tz
de Araujo AVS, Valverde D, Canuto S, Borin AC |
| 6845 - 6855 |
Structure, Stability, and Spectroscopic Properties of Small Acetonitrile Cation Clusters
Cerqueira HBA, Santos JC, Fantuzzi F, Ribeiro FD, Rocco MLM, Oliveira RR, Rocha AB |
| 6856 - 6866 |
Spectral Signatures of Ground- and Excited-State Wavepacket Interference after Impulsive Excitation
Fitzpatrick C, Odhner JH, Levis RJ |
| 6867 - 6876 |
Comparative Study of the Thermal Stabilities of the Experimentally Known High-Valent Fe(IV) Compounds Fe(1-norbornyl)(4) and Fe(cyclohexyl)(4)
Li HD, Wang LS, Hu YC, Zhang Z, Wan D, Fan QC, King RB, Schaefer HF |
| 6877 - 6888 |
Vibrational Raman Shifts of Spin Isomer Combinations of Hydrogen Dimers and Isotopologues
Marr A, Halverson T, Tripp A, Roy PN |
| 6889 - 6898 |
Assessment of the Density-Fitted Second-Order Quasidegenerate Perturbation Theory for Transition Energies: Accurate Computations of Singlet-Triplet Gaps for Charge-Transfer Compounds
Servan SA, Unal A, Hamarat B, Bozkaya U |
| 6899 - 6902 |
Snakes on the Rungs of Jacob's Ladder: Anomalous Vibrational Spectra from Double-Hybrid DFT Methods
Simmie JM, Somers KP |
| 6903 - 6912 |
Diffusion Monte Carlo Studies on the Detection of Structural Changes in the Water Hexamer upon Isotopic Substitution
Lee VGM, Vetterli NJ, Boyer MA, McCoy AB |
| 6913 - 6919 |
Calculated Ionization Potentials of MO3 and MO2 for M = U, Mo, W, and Nd
Vasiliu M, Peterson KA, Dixon DA |
| 6920 - 6927 |
Sensing Mechanism of a Fluorescent Probe for Cysteine: Photoinduced Electron Transfer and Invalidity of Excited-State Intramolecular Proton Transfer
Tang Z, Bai TX, Zhou PW |
| 6928 - 6944 |
A Correlated Source-Sink-Potential Model Consistent with the Meir-Wingreen Formula
Pickup BT, Fowler PW |
| 6945 - 6953 |
Symmetrical Graph Neural Network for Quantum Chemistry with Dual Real and Momenta Space
Ye SQ, Liang JC, Liu RL, Zhu X |
| 6954 - 6967 |
Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations
Pattnaik P, Raghunathan S, Kalluri T, Bhimalapuram P, Jawahar CV, Priyakumar UD |
| 6968 - 6976 |
Effective Electron Temperature Measurement Using Time-Resolved Anti-Stokes Photoluminescence
Jollans T, Caldarola M, Sivan Y, Orrit M |
