Molecular Physics

65th Birthday of Andrzej Sadlej—A Laudatio
pp. 1975-1976(2)

Molecular communication channels of model excited electron configurations†
pp. 1977-1988(12)
Author: Nalewajski, R. F.

Locally renormalized coupled-cluster equations for singly and doubly excited clusters†
pp. 1989-1997(9)
Author: Kowalski, Karol

Potential energy and transition dipole moment functions of †
pp. 1999-2005(7)
Authors: S˘edivcová, T.; S˘pirko, V.

Ring puckering of cyclooctatetraene and cyclohexane is induced by pseudo-Jahn-Teller coupling
pp. 2007-2010(4)
Authors: Blancafort, LluÍs; Bearpark, Michael J.; Robb, Michael A.

Basis set and electron correlation effects on static electric properties of 1,3-thiazoles and 1,3-benzothiazoles as potential fragments in push-pull NLO chromophores
pp. 2011-2026(16)
Authors: Benková, Z.; Černušák, I.; Zahradník, P.

Polarizabilities and second hyperpolarizabilities of Zn m Cd n clusters
pp. 2027-2036(10)
Authors: Papadopoulos, M. G.; Reis, H.; Avramopoulos, A.; Erkoç, Ş; Amirouche§, L.

The high-rank Hartree-Fock method as an averaging procedure†
pp. 2037-2046(10)
Authors: Surján, Péter R.; Tóth, Gábor

Diagonal perturbative triple corrections to the general-model-space state-universal coupled-cluster method: are they warranted and useful?
pp. 2047-2062(16)
Authors: Li, Xiangzhu; Paldus, Josef

Electroabsorption spectra of linear porphyrin arrays - a model study†
pp. 2063-2071(9)
Authors: Stradomska, A.; Petelenz, P.

On perturbative corrections to excitation energies from configuration interaction singles†
pp. 2073-2083(11)
Author: Meissner, Leszek

Kinetically balanced Dirac equation: properties and applications
pp. 2085-2092(8)
Authors: Stanke, Monika; Karwowski, Jacek; Tatewaki, Hiroshi

Model first principles molecular dynamics study on the fate of vibrationally excited states in liquid water
pp. 2093-2100(8)
Authors: Broclawik, E.; Shaikh, A. R.; Pei, Q.; Chiba, K.; Sasaki, Y.; Tsuboi, H.; Koyama, M.; Kubo, M.; Akutsu, K.; Hirota, M.; Kitada, M.; Hirata, H.; Miyamoto, A.

A new potential energy surface for the water dimer obtained from separate fits of ab initio electrostatic, induction, dispersion and exchange energy contributions†
pp. 2101-2138(38)
Authors: Torheyden, Martin; Jansen, Georg

Nuclear magnetic resonance shielding constants in XH 4 group XIV hydrides§
pp. 2139-2148(10)
Authors: Jaszuński, Michał; Ruud, Kenneth

Two new classes of non-iterative coupled-cluster methods derived from the method of moments of coupled-cluster equations
pp. 2149-2172(24)
Authors: Łoch, Marta W.; Lodriguito, Maricris D.; Piecuch†, Piotr; Gour, Jeffrey R.

Optically induced circular and axial birefringences in achiral fluids: an ab initio study of the optical Faraday effect
pp. 2173-2192(20)
Authors: Baranowska, Angelika; Rizzo, Antonio; Coriani, Sonia

Theoretical study of the A state of helium dimer†
pp. 2193-2202(10)
Author: Komasa, Jacek

Theoretical insights into catalysis by phosphonoacetaldehyde hydrolase§
pp. 2203-2211(9)
Authors: Szefczyk, Borys; Kedzierski, Paweł; Sokalski, W.Andrzej

Ab initio asymptotic-expansion coefficients for pair energies in MP2 perturbation theory for atoms
pp. 2213-2223(11)
Authors: Jankowski, Karol; SŁupski, Romuald; Flores, Jesus R.

Quasirelativistic theory I. Theory in terms of a quasi-relativistic operator
pp. 2225-2240(16)
Authors: Kutzelnigg, Werner; Liu, Wenjian

Portable parallel implementation of symmetry-adapted perturbation theory code
pp. 2241-2262(22)
Authors: Bukowski, Robert; Cencek, Wojciech; Patkowski, Konrad; Jankowski, Piotr; Jeziorska, MałGorzata; Kołaski¶, Maciej; Szalewicz, Krzysztof

On the weak intermolecular interactions and their influence on the optical properties of unsaturated hydrocarbons. Part 1: Two-body interactions†
pp. 2263-2271(9)
Authors: Skwara, B.; Bartkowiak, W.; Góra, R. W.; Niewodniczański, W.; Roszak, S.

Configuration interaction study of the positronic hydrogen cyanide molecule†
pp. 2273-2276(4)
Authors: Chojnacki, Henryk; Strasburger, Krzysztof

Optimized virtual orbitals for relativistic calculations: an alternative approach to the basis set construction for correlation calculations†
pp. 2277-2292(16)
Authors: Piton˘ák, Michal; Neogrády, Pavel; Kellö, VladimÍr; Urban, Miroslav

Fitting the derivative surfaces for full-dimensional interaction potentials†
pp. 2293-2302(10)
Authors: Jankowski, Piotr; Ziółkowski, Marcin

Time-independent coupled cluster theory of the polarization propagator. Implementation and application of the singles and doubles model to dynamic polarizabilities and van der Waals constants†
pp. 2303-2316(14)
Authors: Korona, Tatiana; Przybytek, Michał; Jeziorski, Bogumil

Cation-π complexes between alkali metal cation and para -halogenophenols. Structures, binding energies and thermodynamic properties: DFT study and CCSD(T) complete basis set limit calculations
pp. 2317-2325(9)
Authors: Zierkiewicz, W.; Michalska, D.; Černý, J.; Hobza, P.

Proton bound open shell systems - theoretical studies on O 2 H + (O 2 ) n (n=1-6) complexes¶
pp. 2327-2336(10)
Authors: Szymczak, J. J.; Gora, R. W.; Roszak, S.; Majumdar, D.; Wang, J.; Grabowski, S. J.; Leszczynski, J.

On the role of high excitations in the intermolecular potential of H 2 -CO
pp. 2337-2345(9)
Authors: Noga, Jozef; Kállay, Mihály; Valiron, Pierre

Addition of hydrogen atom/hydride anion to the double bonds of cytosine tautomers: radical and anion structures and energetics
pp. 2347-2366(20)
Authors: Zhang, J. D.; Xie, Y.; Schaefer, H. F.; Luo, Q.; Li, Q.-S.

Many-body Brillouin-Wigner second-order perturbation theory using a multireference formulation: an application to bond breaking in the diatomic hydrides BH and FH
pp. 2367-2386(20)
Authors: Papp, P.; Mach, P.; Pittner, J.; Hubac˘, I.; Wilson, S.

Ab initio potential energy curves, transition dipole moments and spin-orbit coupling matrix elements for the first twenty states of the calcium dimer§
pp. 2387-2402(16)
Authors: Bussery-Honvault, Béatrice; Moszynski, Robert

Hidden symmetry in Fermi-contact NMR spin-spin coupling constants
pp. 2403-2411(9)
Authors: Perera, S. Ajith; Bartlett, Rodney J.