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(2024, April) Molecular Physics Vol. 122 (7) Informa UK Limited

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Reference TypeJournal (issue)
JournalMolecular PhysicsISSN0026-8976
Year2024 (April)Volume122
Issue<   7   >
PublisherInforma UK Limited
Mindat Ref. ID17383840Long-form Identifiermindat:1:5:17383840:4
GUID0
Full Reference(2024, April) Molecular Physics Vol. 122 (7) Informa UK Limited
Plain Text(2024, April) Molecular Physics Vol. 122 (7) Informa UK Limited
In(2024) Molecular Physics Vol. 122. Informa UK Limited

Contains

Bera, Partha P., Huang, Xinchuan, Fortenberry, Ryan C., Schaefer III, Henry F., Head-Gordon, Martin (2024) A scientific biography of Dr. Timothy J. Lee. Molecular Physics, 122 (7) doi:10.1080/00268976.2024.2313816
Shumberger, Brendan M., Fink, Ethan H., King, Rollin A., Crawford, T. Daniel (2024) On the use of property-oriented basis sets for the simulation of vibrational chiroptical spectroscopies. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2293232
Chen, Wenqi, Trabelsi, Tarek, Xu, Xuefei, Franciso, Joseph S. (2024) Spectroscopy of triatomic [Si, P, O] molecules. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2292166
Nikitin, Andrei V., Protasevich, Alexander E. (2024) Symmetry-based method for the derivation of the vibration–rotation kinetic energy operator and energy levels calculation of carbonyl fluoride from a new ab initio potential energy surface. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2285029
Gamache, Robert R., Orphanos, Nicholas, Vispoel, Bastien, Sung, Keeyoon, Toon, Geoffrey C. (2024) Measurements of H 2 O-O 2 line shape parameters and the determination of the intermolecular potential for modified complex Robert-Bonamy calculations. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2281592
Castellanos, Maria A., Motta, Mario, Rice, Julia E. (2024) Quantum computation of π → π* and n → π* excited states of aromatic heterocycles. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2282736
Inostroza-Pino, Natalia, Lattanzi, Valerio, Zachary Palmer, C., Fortenberry, Ryan C., Mardones, Diego, Caselli, Paola, Godwin, Oko E., Lee, Timothy J. (2024) Rotational spectroscopic characterisation of the [D 2 ,C,S] system: an update from the laboratory and theory. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2280762
(2024) Correction. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2278347
Van Hoomissen, Daniel, Papadimitriou, Vassileios C., Burkholder, James B. (2024) Low frequency (<500 cm −1 ) contribution to greenhouse gas radiative efficiency. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2273412
Sang, Mengqi, Field-Theodore, Terri E., Taylor, Peter R. (2024) Sweetness and light: computation of the rotational spectra of proto-saccharides. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2273976
Burns, Joseph E., Cheng, Qianyi, Fortenberry, Ryan C., Sun, Ming, Zack, Lindsay N., Zaveri, Trishal, DeYonker, Nathan J., Ziurys, Lucy M. (2024) A computational and spectroscopic study of MgCCH (X 2 Σ + ): towards characterizing MgCCH +. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2267135
Jin, Jincan, Mull, Henry F., Turney, Justin M., Schaefer III, Henry F. (2024) The heavy Carbene analogues SbH 2 + and BiH 2 + . Convergent quantum mechanical studies*. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2271579
Thompson, Keiran C., Martinez, Todd J. (2024) Sparse adaptive basis set methods for solution of the time dependent Schrodinger equation. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2268221
Semidalas, Emmanouil, Martin, Jan M. L. (2024) Can G4-like composite Ab Initio methods accurately predict vibrational harmonic frequencies?. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2263593
Qu, Chen, Yu, Qi, Houston, Paul L., Pandey, Priyanka, Conte, Riccardo, Nandi, Apurba, Bowman, Joel M. (2024) Diffusion Monte Carlo and PIMD calculations of radial distribution functions using an updated CCSD(T) potential for CH 5 +. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2262058
Müller, Holger S. P., Maeda, Atsuko, Lewen, Frank, Schlemmer, Stephan, Medvedev, Ivan R., Herbst, Eric (2024) Rotational spectroscopy of the thioformaldehyde isotopologues H 2 CS and H 2 C 34 S in four interacting excited vibrational states and an account on the rotational spectrum of thioketene, H 2 CCS. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2262057
Barlow, Kayleigh R., Tschumper, Gregory S. (2024) Fundamental vibrational frequencies of pnictogen ( Pn ) containing linear triatomic anions: OC Pn - and SC Pn - where Pn = N, P, As and Sb. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2262621
Illner, Dorothea, Lingam, Manasvi, Peverati, Roberto (2024) On the importance and challenges of modelling extraterrestrial photopigments via density-functional theory. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2261563
Esposito, Vincent J., Ferrari, Piero, Buma, Wybren Jan, Boersma, Christiaan, Mackie, Cameron J., Candian, Alessandra, Fortenberry, Ryan C., Tielens, Alexander G. G. M. (2024) Anharmonicity and deuteration in the IR absorption and emission spectrum of phenylacetylene. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2261570
Hendrix, Josie, Bera, Partha P., Lee, Timothy J., Head-Gordon, Martin (2024) Quantum chemical exploration of the binding motifs and binding energies of neutral molecules, radicals and ions with small water clusters: characterisation and astrochemical implications. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2252100
Esposito, Vincent J., Allamandola, Louis J., Boersma, Christiaan, Bregman, Jesse D., Fortenberry, Ryan C., Maragkoudakis, Alexandros, Temi, Pasquale (2024) Anharmonic IR absorption spectra of the prototypical interstellar PAHs phenanthrene, pyrene, and pentacene in their neutral and cation states. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2252936
Cacciani, P., Čermák, P., Votava, O., Vander Auwera, J., Campargue, A. (2024) The ammonia absorption spectrum revisited between 5650 and 6350 cm −1. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2256893
Bowesman, Charles A., Yurchenko, Sergei N., Tennyson, Jonathan (2024) A hyperfine-resolved spectroscopic model for vanadium monoxide ( 51 V 16 O) Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2255299
Henderson, Thomas M., Gao, Fei, Scuseria, Gustavo E. (2024) Restoring permutational invariance in the Jordan–Wigner transformation. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2254857
Woon, David E. (2024) Benchmarking Time-dependent Density Functional Theory for the prediction of electronic absorption spectra of amorphous ices for astrochemical applications. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2254419
Spiegel, Maciej, Semidalas, Emmanouil, Martin, Jan M. L., Bentley, Megan R., Stanton, John F. (2024) Post-CCSD(T) corrections to bond distances and vibrational frequencies: the power of Λ. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2252114
Karton, Amir (2024) Relative energies of increasingly large [ n ]helicenes by means of high-level quantum chemical methods. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2241927
Medvedkov, Iakov A., Nikolayev, Anatoliy A., He, Chao, Yang, Zhenghai, Mebel, Alexander M., Kaiser, Ralf I. (2024) A combined experimental and computational study on the reaction dynamics of the 1-propynyl (CH 3 CC, X 2 A 1 ) – propylene (CH 3 CHCH 2 , X 1 A′) system: formation of 1,3-dimethylvinylacetylene (CH 3 CCCHCHCH 3 , X 1 A′) under single collision conditions. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2234509
Huang(黄新川), Xinchuan, Schwenke, David W., Lee, Timothy J. (2024) Highly accurate potential energy surface and dipole moment surface for nitrous oxide and 296K infrared line lists for 14 N 2 16 O and minor isotopologues. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2232892
De Chavez, Danjo, Lindh, Roland (2024) One-centre corrected two-electron integrals in inner projection-based integral evaluations. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2228431
Amos, Roger D., Kobayashi, Rika (2024) Computational studies of HCCCCS isomers. Molecular Physics, 122 (7) doi:10.1080/00268976.2023.2203269

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