Volume 3; Issue 5

Physical Chemistry Chemical Physics

Volume 3; Issue 5

1

High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density

Lischka, Hans, Shepard, Ron, Pitzer, Russell M., Shavitt, Isaiah, Dallos, Michal, Müller, Thomas, Szalay, Pe´ter G., Seth, Michael, Kedziora, Gary S., Yabushita, Satoshi, Zhang, Zhiyong

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 203 KB

english, 2001

2

Superparamagnetic behaviour of γ-Fe2O3 nanoparticles dispersed in a silica matrix

Cannas, C., Concas, G., Gatteschi, D., Falqui, A., Musinu, A., Piccaluga, G., Sangregorio, C., Spano, G.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 289 KB

english, 2001

3

Ligand field effect on the chemical shift in XANES spectra of Cu(II) compounds

Shimizu, Ken-ichi, Maeshima, Hajime, Yoshida, Hisao, Satsuma, Atsushi, Hattori, Tadashi

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 148 KB

english, 2001

4

IR-UV ion-depletion and fluorescence spectroscopy of 2-phenylacetamide clusters: hydration of a primary amide

Robertson, Evan G., Hockridge, Matthew R., Jelfs, Peter D., Simons, John P.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 246 KB

english, 2001

5

A comparison of copper(I) and silver(I) complexes of glycine, diglycine and triglycine

Shoeib, Tamer, Rodriquez, Christopher F., Michael Siu, K. W., Hopkinson, Alan C.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 254 KB

english, 2001

6

Absolute total electron impact ionization cross-sections for perfluorinated hydrocarbons and small halocarbons

Bart, Mark, Harland, Peter W., Hudson, James E., Vallance, Claire

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 458 KB

english, 2001

7

Conductance studies of 1-1 electrolytes in N,N-dimethylformamide at various temperatures

Safonova, Lubov P., Sakharov, Dmitrii V., Shmukler, Ludmila E., Kolker, Arkadii M.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 111 KB

english, 2001

8

Novel phase-transition behavior near liquid/liquid critical points of aqueous solutions: Formation of a third phase at the interface

Jacob, J., Anisimov, M. A., Sengers, J. V., Oleinikova, A., Weingärtner, H., Kumar, A.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 103 KB

english, 2001

9

EPR spectroscopic study of the reaction of ground-state aluminium atoms with cyclic alcohols in a rotating cryostat

Joly, Helen A., Howard, James A., Arteca, Gustavo A.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 137 KB

english, 2001

10

Variations in structure and acidity of silica–alumina during steaming process

Sato, Satoshi, Takahashi, Ryoji, Sodesawa, Toshiaki, Kobayashi, Chieko, Miura, Akira, Ogura, Katsuyuki

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 170 KB

english, 2001

11

Refined, in-situ EDXD structural analysis of the Li[Li1/3Ti5/3]O4 electrode under lithium insertion–extraction

Panero, S., Reale, P., Ronci, F., Scrosati, B., Perfetti, P., Rossi Albertini, V.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 171 KB

english, 2001

12

Theoretical study on clusters of magnesium

Köhn, Andreas, Weigend, Florian, Ahlrichs, Reinhart

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 212 KB

english, 2001

13

MCSCF response calculations of the excited states properties of the O2 molecule and a part of its spectrum

Minaev, Boris F., Minaeva, Valentina A.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 206 KB

english, 2001

14

Mechanistic causes of the hydrocarbon effect on the activity of Ag–Al2O3 catalyst for the selective reduction of NO

Shimizu, Ken-ichi, Shibata, Junji, Satsuma, Atsushi, Hattori, Tadashi

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 168 KB

english, 2001

15

Importance of interfacial phenomena in assisted ion extraction by supercritical CO2: a molecular dynamics investigation

Schurhammer, Rachel, Berny, Frederic, Wipff, Georges

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 927 KB

english, 2001

16

Photodissociation of HOBr. Part II. Calculation of photodissociation cross-sections and photofragment quantum state distributions for the first two UV absorption bands

Balint-Kurti, Gabriel G., Füsti-Molnár, László, Brown, Alex

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 221 KB

english, 2001

17

The microwave spectra and structure of the complex 7-oxabicyclo[2.2.1]heptane···HF

Antolínez, Sonia, Gerbi, Montserrat, López, Juan C., Alonso, Jose´ L.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 130 KB

english, 2001

18

Electron-impact ionization of hydrogen chloride

Harper, Sarah, Calandra, Pietro, Price, Stephen D.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 162 KB

english, 2001

19

On the “killer condition’' in the equation-of-motion method: ionization potentials from multi-reference wave functions

Szekeres, Zsolt, Szabados, Ágnes, Kállay, Mihály, Surján, Pe´ter R.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 113 KB

english, 2001

20

Dehydrogenation of cyclohexene over carbon deposited on alumina

Amano, Hidefumi, Sato, Satoshi, Takahashi, Ryoji, Sodesawa, Toshiaki

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 178 KB

english, 2001

21

Structure of the (101̄4) surfaces of calcite, dolomite and magnesite under wet and dry conditions

Wright, Kate, Cygan, Randall T., Slater, Ben

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 307 KB

english, 2001

22

Velocity dependence of the ionization cross section of methyl chloride molecules ionized by metastable argon atoms

Brunetti, B. G., Candori, P., Falcinelli, S., Kasai, T., Ohoyama, H., Vecchiocattivi, F.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 139 KB

english, 2001

23

Strange mass density behaviour of a micellar chiral nematic phase composed of an amphiphilic racemic mixture and its L-enantiomer

Akpinar, E., Acimiş, M., Ocak, Ç.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 82 KB

english, 2001

24

The mechanism of the reaction FH + H2C=CH2→H3C–CFH2. Investigation of hidden intermediates with the unified reaction valley approach

Cremer, Dieter, Wu, Anan, Kraka, Elfi

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 550 KB

english, 2001

25

Characterization of the acidity of Mu-14 by solid-state NMR and NH3-STD

Simon, Ange´lique, Gougeon, Re´gis D., Paillaud, Jean-Louis, Valtchev, Valentin, Kessler, Henri

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 172 KB

english, 2001

26

Distribution thermodynamics of 1,10-phenanthroline in non-ionic surfactant Triton X-100 micelles

Kanzaki, Ryo, Umebayashi, Yasuhiro, Uemura, Kenshi, Ishiguro, Shin-ichi

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 143 KB

english, 2001

27

EPR spectroscopic study of the reaction of ground-state aluminium atoms with acyclic alcohols in a rotating cryostat

Joly, Helen A., Howard, James A., Arteca, Gustavo A.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 193 KB

english, 2001

28

Infrared and Raman spectra, conformational stability, ab initio calculations of structure and vibrational assignment of 5-fluoropent-2-yne

Bell, Stephen, Zhu, Xiaodong, Guirgis, Gamil A., Durig, James R.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 219 KB

english, 2001

29

Ab initio study of the physical nature of interactions between enzyme active site fragments in vacuo

Andrzej Sokalski, W., Kedzierski, Paweł, Grembecka, Jolanta

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 291 KB

english, 2001

30

Molecular dynamics study of oxygenation reactions catalysed by the enzyme p-hydroxybenzoate hydroxylase

Billeter, Salomon R., Hanser, Christof F. W., Mordasini, Tiziana Z., Scholten, Mirjam, Thiel, Walter, van Gunsteren, Wilfred F.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 295 KB

english, 2001

31

Quantum–classical simulation of proton transport via a phospholipid bilayer

Zahn, Dirk, Brickmann, Jürgen

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 181 KB

english, 2001

32

Ab initio studies of the gas-phase thermodynamic properties and bond dissociation energies for haloethanes and halomethyl radicals

Olleta, Adriana C., Lane, Silvia I.

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 127 KB

english, 2001

33

Infrared and Raman spectra, conformational stability, ab initio calculations of structure and vibrational assignment of butyronitrile

Durig, James R., Drew, Barry R., Koomer, Ajoy, Bell, Stephen

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 261 KB

english, 2001

34

Electronic excitation energies of pyrimidine studied using coupled cluster response theory

Öhrn, Anders, Christiansen, Ove

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 164 KB

english, 2001

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