화학공학소재연구정보센터

Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.124, No.34 Entire volume, number list
ISSN: 1089-5639 (Print) 

In this Issue (21 articles)

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