Molecular Physics

Foreword
pp. 1509-1510(2)
Authors: Helgaker, Trygve; Knowles, Peter J.; Lee, Timothy J.; Rice, Julia E.; Tozer, David J.

A theoretical investigation of the atmospherically important reaction between chlorine atoms and formic acid: determination of the reaction mechanism and calculation of the rate coefficient at different temperatures
pp. 1511-1533(23)
Authors: Ng, Maggie; Mok, Daniel K.W.; Lee, Edmond P.F.; Dyke, John M.

Are there stable excited triplet states of NCS⁻/CNS⁻ and NCO⁻/CNO⁻?
pp. 1534-1540(7)
Authors: Khiri, D.; Gritli, H.; Peterson, K.A.; Chambaud, G.

Addition–fragmentation reaction of thionoesters compounds in free-radical polymerisation (methyl, cyanomethyl and styryl): a theoretical interpretation
pp. 1541-1550(10)
Authors: Hannachi, Douniazed; Ouddai, Nadia; Arotçaréna, Michel; Chermette, Henry

The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations
pp. 1551-1558(8)
Authors: Peterson, Kirk A.; Kesharwani, Manoj K.; Martin, Jan M.L.

Hybrid variational–perturbation method for calculating ro-vibrational energy levels of polyatomic molecules
pp. 1559-1575(17)
Authors: Pavlyuchko, A.I.; Yurchenko, S.N.; Tennyson, Jonathan

NMR shielding and spin–rotation constants in XCO (X = Ni, Pd, Pt) molecules
pp. 1576-1584(9)
Authors: Demissie, Taye B.; Jaszuński, Michał; Malkin, Elena; Komorovský, Stanislav; Ruud, Kenneth

Long-range contributions for the use of truncated pair potentials of molecular systems – application to nitrogen N₂
pp. 1585-1589(5)
Authors: Senn, F.; Wiebke, J.; Schwerdtfeger, P.; Pahl, E.

Theoretical study of the photo-isomerisation reactions of 1,2-dihydro-1,2-phosphaborine and 1,2-dihydro-1,2-alumazaine
pp. 1590-1599(10)
Author: Su, Ming-Der

The quantum form of the reaction path Hamiltonian
pp. 1600-1607(8)
Author: Sutcliffe, Brian T.

Spectroscopy and heats of formation of CXI (X = Br, Cl, F) iodocarbenes: quantum chemical characterisation of the X(¹ A′), ã(³ A″) and ã(¹ A″) states
pp. 1608-1617(10)
Author: Bacskay, George B.

Basis set limit coupled-cluster studies of hydrogen-bonded systems
pp. 1618-1629(12)
Author: Boese, A. Daniel

Assessment of hybrid, meta-hybrid-GGA, and long-range corrected density functionals for the estimation of enthalpies of formation, barrier heights, and ionisation potentials of selected C1–C5 oxygenates
pp. 1630-1635(6)
Authors: El-Nahas, Ahmed M.; Simmie, John M.; Mangood, Ahmed H.; Hirao, Kimihiko; Song, Jong-Won; Watson, Mark A.; Taketsugu, Tetsuya; Koga, Nobuaki

On the relation between adiabatic time dependent density functional theory (TDDFT) and the ΔSCF-DFT method. Introducing a numerically stable ΔSCF-DFT scheme for local functionals based on constricted variational DFT
pp. 1636-1647(12)
Authors: Park, Young Choon; Krykunov, Mykhaylo; Ziegler, Tom

Free energies for the coordination of ligands to the magnesium of chlorophyll-a in solvents
pp. 1648-1654(7)
Authors: Kobayashi, Rika; Reimers, Jeffrey R.

Compressive sampling in configuration interaction wavefunctions
pp. 1655-1660(6)
Author: Knowles, Peter J.

Towards the computations of accurate spectroscopic parameters and vibrational spectra for organic compounds
pp. 1661-1673(13)
Authors: Hochlaf, M.; Puzzarini, C.; Senent, M.L.

Ab initio investigation of the structures and energies of spiropyran and merocyanine isomers
pp. 1674-1681(8)
Authors: Amos, Roger D; Kobayashi, Rika

Are orbital-resolved shared-electron distribution indices and Cioslowski covalent bond orders useful for molecules?
pp. 1682-1689(8)
Authors: Cooper, David L.; Ponec, Robert; Kohout, Miroslav

Combining symmetry-separated and bent-bond spin-coupled models of cylindrically symmetric multiple bonding
pp. 1690-1694(5)
Authors: Penotti, Fabio E.; Cooper, David L.

Simulation of the à ²Σ⁺–X ²Π absorption and emission spectra of the SiCCl radical
pp. 1695-1703(9)
Authors: Mitrushchenkov, Alexander O.; Brites, Vincent; Léonard, Céline

Critical evaluation of anharmonic corrections to the equilibrium isotope effect for methyl cation transfer from vacuum to dielectric continuum
pp. 1704-1711(8)
Authors: Wilson, Philippe B.; Williams, Ian H.

On exchange coupling and bonding in the Gd₂@C₈₀ and Gd₂@C₇₉N endohedral dimetallo-fullerenes
pp. 1712-1727(16)
Authors: Cimpoesu, Fanica; Frecus, Bogdan; Oprea, Corneliu I.; Ramanantoanina, Harry; Urland, Werner; Daul, Claude

Electronic excitation spectra of doublet anion radicals of cyanobenzene and nitrobenzene derivatives: SAC-CI theoretical studies
pp. 1728-1739(12)
Authors: Nakashima, Hiroyuki; Honda, Yasushi; Shida, Tadamasa; Nakatsuji, Hiroshi

Excited states from range-separated density-functional perturbation theory
pp. 1740-1749(10)
Authors: Rebolini, Elisa; Toulouse, Julien; Teale, Andrew M.; Helgaker, Trygve; Savin, Andreas

Molecular g-tensors from analytical response theory and quasi-degenerate perturbation theory in the framework of complete active space self-consistent field method
pp. 1750-1767(18)
Authors: Lan, Tran Nguyen; Chalupský, Jakub; Yanai, Takeshi

Computation of molecular parity violation using the coupled-cluster linear response approach
pp. 1768-1779(12)
Authors: Horný, Ľuboš; Quack, Martin

Chiral discrimination in NMR spectroscopy: computation of the relevant molecular pseudoscalars
pp. 1780-1785(6)
Authors: Buckingham, A. David; Lazzeretti, Paolo; Pelloni, Stefano

Applicability of medium-size basis sets in calculations of molecular dynamic polarisabilities
pp. 1786-1793(8)
Authors: Baranowska-Łączkowska, Angelika; Fernández, Berta; Rizzo, Antonio; Pawłowski, Filip

Electronic structures and mechanical properties of Al(111)/ZrB₂(0001) heterojunctions from first-principles calculation
pp. 1794-1801(8)
Authors: Luo, Kan; Deng, Qihuang; Zha, Xianhu; Huang, Qing; Francisco, Joseph S.; Yu, Xiaohui; Qiao, Yingjie; He, Jian; Du, Shiyu

Wavefunction stability analysis without analytical electronic Hessians: application to orbital-optimised second-order Møller–Plesset theory and VV10-containing density functionals
pp. 1802-1808(7)
Authors: Sharada, Shaama Mallikarjun; Stück, David; Sundstrom, Eric J.; Bell, Alexis T.; Head-Gordon, Martin

Free-radical copolymerisation of acrylamides, acrylates, and α-olefins
pp. 1809-1822(14)
Authors: Carlson, Rebecca K.; Lee, Rachel A.; Assam, Jed H.; King, Rollin A.; Nagel, Megan L.

Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations
pp. 1823-1833(11)
Authors: Majumder, Moumita; Hegger, Samuel E.; Dawes, Richard; Manzhos, Sergei; Wang, Xiao-Gang; Tucker, Carrington; Li, Jun; Guo, Hua

The growth of phenanthrene from naphthalene by C₂H₂ additions
pp. 1834-1838(5)
Author: Bauschlicher, Charles W.

Density scaling and virial theorem
pp. 1839-1842(4)
Author: Nagy, Á.

Chem1D: a software package for electronic structure calculations on one-dimensional systems
pp. 1843-1857(15)
Authors: Ball, Caleb J.; Gill, Peter M.W.

Computational study of adsorption of cobalt on benzene and coronene
pp. 1858-1864(7)
Authors: Stella, Martina; Bennie, Simon J.; Manby, Frederick R.

Reaction mechanism and rate constants of the CH+CH₄ reaction: a theoretical study
pp. 1865-1872(8)
Authors: Ribeiro, Joao Marcelo; Mebel, Alexander M.

Modelling rotations, vibrations, and rovibrational couplings in astructural molecules – a case study based on the H⁺ ₅ molecular ion
pp. 1873-1883(11)
Authors: Sarka, János; Fábri, Csaba; Szidarovszky, Tamás; Császár, Attila G.; Lin, Zhou; McCoy, Anne B.

Excited-state surfaces of ethylene from the B13 strong-correlation density functional
pp. 1884-1889(6)
Author: Becke, Axel D.

The polarisability of atoms and molecules: a comparison between a conceptual density functional theory approach and time-dependent density functional theory
pp. 1890-1898(9)
Authors: Boisdenghien, Zino; Fias, Stijn; Da Pieve, Fabiana; De Proft, Frank; Geerlings, Paul

The origin dependence of the material constants: the permittivity and the inverse permeability
pp. 1899-1913(15)
Authors: Anelli, Marco; Jonsson, Dan; Fliegl, Heike; Ruud, Kenneth

Theoretical rovibrational spectroscopy beyond fc-CCSD(T): the cation CNC⁺
pp. 1914-1923(10)
Authors: Schröder, Benjamin; Weser, Oskar; Sebald, Peter; Botschwina, Peter

Assessment of DFT functionals with fluorine–fluorine coupling constants
pp. 1924-1936(13)
Authors: de la Vega, J.M. García; Fabián, J. San

Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants
pp. 1937-1951(15)
Authors: Cheng, Chi Y.; Ryley, Matthew S.; Peach, Michael J.G.; Tozer, David J.; Helgaker, Trygve; Teale, Andrew M.

Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methods
pp. 1952-1960(9)
Authors: Krause, Katharina; Harding, Michael E.; Klopper, Wim

Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations
pp. 1961-1977(17)
Authors: Bykov, Dmytro; Petrenko, Taras; Izsák, Róbert; Kossmann, Simone; Becker, Ute; Valeev, Edward; Neese, Frank

Photochemical reaction paths of cis-dienes studied with RASSCF: the changing balance between ionic and covalent excited states
pp. 1978-1990(13)
Authors: Santolini, Valentina; Malhado, João Pedro; Robb, Michael A.; Garavelli, Marco; Bearpark, Michael J.

Cooperative effects of hydrogen, halogen and beryllium bonds on model halogen-bonded FCl … YZ (YZ = BF, CO, N₂) complexes in FX′ … FCl … YZ trimers (FX′ = FH, FCl, F₂Be)
pp. 1991-1997(7)
Authors: McDowell, Sean A.C.; Hamilton, Dania S.

The calculated rovibronic spectrum of scandium hydride, ScH
pp. 1998-2011(14)
Authors: Lodi, Lorenzo; Yurchenko, Sergei N.; Tennyson, Jonathan

Rovibrational and energetic analysis of the hydroxyethynyl anion (CCOH⁻)
pp. 2012-2017(6)
Authors: Fortenberry, Ryan C.; Lee, Timothy J.

Single-particle energies and density of states in density functional theory
pp. 2018-2025(8)
Authors: van Aggelen, H.; Chan, G.K.-L.

Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths
pp. 2026-2045(20)
Authors: Sauer, Stephan P.A.; Pitzner-Frydendahl, Henrik F.; Buse, Mogens; Jensen, Hans Jørgen Aa.; Thiel, Walter

Perturbative order analysis of the similarity transformed Hamiltonian in Fock-space coupled cluster theory: difference energy and electric response properties
pp. 2046-2060(15)
Authors: Bhattacharya, Debarati; Dutta, Achintya Kumar; Gupta, Jitendra; Pal, Sourav