Volume 111; Issue 16-17

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Molecular Physics
Volume 111; Issue 16-17

Molecular Physics

Volume 111; Issue 16-17

1

Tensor representation techniques in post-Hartree–Fock methods: matrix product state tensor format

Benedikt, Udo, Auer, Henry, Espig, Mike, Hackbusch, Wolfgang, Auer, Alexander A.

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 3.76 MB

english, 2013

2

Proposal of multi-root multi-reference coupled cluster formalisms

Malrieu, Jean-Paul

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 232 KB

english, 2013

3

Does the metal–metal sextuple bond exist in the bimetallic sandwich compounds Cr 2 (C 6 H 6 ) 2 , Mo 2 (C 6 H 6 ) 2 , and W 2 (C 6 H 6 ) 2 ? †

Sun, Zhi, Schaefer, Henry F., Xie, Yaoming, Liu, Yongdong, Zhong, Rugang

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 935 KB

english, 2013

4

Structure and bonding of tetrylone complexes [(CO) 4 W{E(PPh 3 ) 2 }] (E = C–Pb)

Nguyen, Thi Ai Nhung, Frenking, Gernot

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 1.03 MB

english, 2013

5

Interaction-induced localisation of protons in hydrogen bonds at superfluid helium temperatures

Walewski, Łukasz, Forbert, Harald, Marx, Dominik

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 1.12 MB

english, 2013

6

Editorial

Staemmler, Volker, Hättig, Christof, Marx, Dominik

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 57 KB

english, 2013

7

Parity violation energies of C 4 H 4 X 2 molecules for X = O, S, Se, Te and Po †

Pelloni, Stefano, Faglioni, Francesco, Lazzeretti, Paolo

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 163 KB

english, 2013

8

Single-determinant-based symmetry-adapted perturbation theory without single-exchange approximation

Schäffer, Rainer, Jansen, Georg

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 634 KB

english, 2013

9

Investigation of the highest bound ro-vibrational states of H +3 , DH +2 , HD +2 , D +3 , and T +3 : use of a non-direct product basis to compute the highest allowed J > 0 states

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 437 KB

english, 2013

10

Carbon nanotubes dressed by aromatic molecules

Glanzer, Simon, Sax, Alexander F.

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 936 KB

english, 2013

11

Feshbach resonances of the H −3 and D −3 anions

Jungen, Martin, Lehner, Martin

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 283 KB

english, 2013

12

Accurate bond dissociation energies ( D 0 ) for FHF − isotopologues

Stein, Christopher, Oswald, Rainer, Sebald, Peter, Botschwina, Peter, Stoll, Hermann, Peterson, Kirk A.

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 241 KB

english, 2013

13

Systematic construction of complementary auxiliary basis sets from and for atomic natural orbitals

Harding, Michael E., Klopper, Wim

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 312 KB

english, 2013

14

Magnetic anisotropy through cooperativity in multinuclear transition metal complexes: theoretical investigation of an anisotropic exchange mechanism

van Wüllen, Christoph

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 179 KB

english, 2013

15

An efficient algorithm to calculate three-electron integrals for Gaussian-type orbitals using numerical integration

Mehine, Mooses M., Losilla, Sergio A., Sundholm, Dage

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 263 KB

english, 2013

16

A scaling PNO–MP2 method using a hybrid OSV–PNO approach with an iterative direct generation of OSVs †

Schmitz, Gunnar, Helmich, Benjamin, Hättig, Christof

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 857 KB

english, 2013

17

What is the most efficient way to reach the canonical MP2 basis set limit?

Liakos, Dimitrios G., Izsák, Róbert, Valeev, Edward F., Neese, Frank

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 593 KB

english, 2013

18

Force field-based conformational searches: efficiency and performance for peptide receptor complexes

Grebner, Christoph, Niebling, Stephan, Schmuck, Carsten, Schlücker, Sebastian, Engels, Bernd

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 775 KB

english, 2013

19

A modified CAS-CI approach for an efficient calculation of magnetic exchange coupling constants

Fink, Karin, Staemmler, Volker

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 313 KB

english, 2013

20

The role of the exchange-correlation response kernel and scaling corrections in relativistic density functional nuclear magnetic shielding calculations with the zeroth-order regular approximation

Autschbach, Jochen

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 247 KB

english, 2013

21

A study of the ionisation and excitation energies of core electrons using a unitary group adapted state universal approach

Sen, Sangita, Shee, Avijit, Mukherjee, Debashis

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 260 KB

english, 2013

22

A Surrogate Hamiltonian study of femtosecond photodesorption of CO from NiO(100)

Asplund, Erik, Klüner, Thorsten

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 1.28 MB

english, 2013

23

Distribution of r 12 · p 12 in quantum systems

Bernard, Yves A., Loos, Pierre-François, Gill, Peter M.W.

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 969 KB

english, 2013

24

Alternative formulation of explicitly correlated third-order Møller–Plesset perturbation theory

Ohnishi, Yu-ya, Ten-no, Seiichiro

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 337 KB

english, 2013

25

Rigorous treatment of strong electronic correlations in polydiacetylene chains

Barcza, Gergely, Gebhard, Florian, Legeza, Örs

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 680 KB

english, 2013

26

Ultrafast non-adiabatic dynamics of ethylene including Rydberg states

Sellner, Bernhard, Barbatti, Mario, Müller, Thomas, Domcke, Wolfgang, Lischka, Hans

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 699 KB

english, 2013

27

Perturbative triples correction for explicitly correlated Mukherjee’s state-specific coupled cluster method

Demel, Ondřej, Kedžuch, Stanislav, Noga, Jozef, Pittner, Jiří

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 453 KB

english, 2013

28

Efficient two-component self-consistent field procedures and gradients: implementation in TURBOMOLE and application to

Baldes, Alexander, Weigend, Florian

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 167 KB

english, 2013

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