Physical Chemistry Chemical Physics

1

Ring-puckering motion in cyclopentene studied by time-resolved rotational coherence spectroscopy and ab initio calculations

Kunitski, Maksim, Knippenberg, Stefan, Gelin, Maxim, Riehn, Christoph, Dreuw, Andreas, Brutschy, Bernhard

Journal:

Year:

2010

Language:

english

File:

PDF, 1.51 MB

english, 2010

2

Theoretical rotation–torsion spectra of HSOH

Yachmenev, Andrey, Yurchenko, Sergei N., Jensen, Per, Baum, Oliver, Giesen, Thomas F., Thiel, Walter

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.62 MB

english, 2010

3

Rotational spectra of o-, m-, and p-cyanophenol and internal rotation of p-cyanophenol

Conrad, Andrew R., Barefoot, Nathan Z., Tubergen, Michael J.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 651 KB

english, 2010

4

Large-amplitude vibrations of an N–H⋯π hydrogen bonded cis-amide–benzene complex

Pfaffen, Chantal, Frey, Hans-Martin, Ottiger, Philipp, Leutwyler, Samuel, Bachorz, Rafał A., Klopper, Wim

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.74 MB

english, 2010

5

Vibrational dynamics around the conical intersection: a study of methoxy vibrations on the X̃2E surface

Nagesh, Jayashree, Sibert, Edwin L.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.35 MB

english, 2010

6

Periodic bond breaking and making in the electronic ground state on a sub-picosecond timescale: OH bending spectroscopy of malonaldehyde in the frequency domain at low temperature

Lüttschwager, Nils O. B., Wassermann, Tobias N., Coussan, Stéphane, Suhm, Martin A.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.18 MB

english, 2010

7

Determination of precise relative energies of conformers of n-propanol by rotational spectroscopy

Kisiel, Zbigniew, Dorosh, Orest, Maeda, Atsuko, Medvedev, Ivan R., De Lucia, Frank C., Herbst, Eric, Drouin, Brian J., Pearson, John C., Shipman, Steven T.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.46 MB

english, 2010

8

Tunneling dynamics and spectroscopic parameters of monodeuterated hydronium, H2DO+, from a combined analysis of infrared and sub-millimeter spectra

Müller, Holger S. P., Dong, Feng, Nesbitt, David J., Furuya, Takashi, Saito, Shuji

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.15 MB

english, 2010

9

Ab initio anharmonic vibrational frequency predictions for linear proton-bound complexes OC–H+–CO and N2–H+–N2

Terrill, Kasia, Nesbitt, David J.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 2.31 MB

english, 2010

10

Inside front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2010

File:

PDF, 1.03 MB

2010

11

On the efficiency of treating singularities in triatomic variational vibrational computations. The vibrational states of H+3 up to dissociation

Szidarovszky, Tamás, Császár, Attila G., Czakó, Gábor

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.33 MB

english, 2010

12

Vibrational specificity of proton-transfer dynamics in ground-state tropolone

Murdock, Daniel, Burns, Lori A., Vaccaro, Patrick H.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.74 MB

english, 2010

13

Back matter

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 2.79 MB

english, 2010

14

Chemical dynamics of large amplitude motion

Nesbitt, David J., Suhm, Martin A.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 161 KB

english, 2010

15

Torsional energy levels of nitric acid in reduced and full dimensionality with ElVibRot and Tnum

Lauvergnat, David, Nauts, André

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.30 MB

english, 2010

16

Back cover

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.51 MB

english, 2010

17

Simulating ligand-induced conformational changes in proteins using a mechanical disassembly method

Cortés, Juan, Thanh Le, Duc, Iehl, Romain, Siméon, Thierry

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.64 MB

english, 2010

18

Chirality of and gear motion in isopropyl methyl sulfide: A Fourier transform microwave study

Hirota, Eizi, Sakieda, Keisuke, Kawashima, Yoshiyuki

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.03 MB

english, 2010

19

Dissociation of nitric acid at an aqueous surface: Large amplitude motions in the contact ion pair to solvent-separated ion pair conversion

Wang, Shuzhi, Bianco, Roberto, Hynes, James T.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.25 MB

english, 2010

20

Molecular dynamic simulations of OH-stretching overtone induced photodissociation of fluorosulfonic and chlorosulfonic acid

Gupta, Priyanka, Lane, Joseph R., Kjaergaard, Henrik G.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.26 MB

english, 2010

21

Analysis of the FASSST rotational spectrum of NCNCS in view of quantum monodromy

Winnewisser, Brenda P., Winnewisser, Manfred, Medvedev, Ivan R., De Lucia, Frank C., Ross, Stephen C., Koput, Jacek

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 4.72 MB

english, 2010

22

Front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2010

File:

PDF, 918 KB

2010

23

New insights into the photodynamics of acetylacetone: isomerization and fragmentation in low-temperature matrixes

Trivella, A., Wassermann, T. N., Mestdagh, J. M., Manca Tanner, C., Marinelli, F., Roubin, P., Coussan, S.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.51 MB

english, 2010

24

Hydrogen exchange in formic acid dimer: tunnelling above the barrier

Luckhaus, David

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.17 MB

english, 2010

25

Rotational study of carbon monoxide isotopologues in small 4He clusters

Raston, P. L., Xu, Y., Jäger, W., Potapov, A. V., Surin, L. A., Dumesh, B. S., Schlemmer, S.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.48 MB

english, 2010

26

Vibration–rotation-tunneling states of the benzene dimer: an ab initio study

van der Avoird, Ad, Podeszwa, Rafał, Szalewicz, Krzysztof, Leforestier, Claude, van Harrevelt, Rob, Bunker, P. R., Schnell, Melanie, von Helden, Gert, Meijer, Gerard

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 3.19 MB

english, 2010

27

The benefits of alternation and alkylation: large amplitude hydrogen bond librational modes of alcohol trimers and tetramers

Wugt Larsen, R., Suhm, M. A.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 2.18 MB

english, 2010

28

Microwave spectroscopy of the Ne–OH(2Πi) complex and three-dimensional intermolecular potentials

Sumiyoshi, Yoshihiro, Funahara, Ippei, Sato, Kazuya, Ohshima, Yasuhiro, Endo, Yasuki

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 727 KB

english, 2010

29

High resolution electronic spectroscopy of 4-methylanisole in the gas phase. Barrier height determinations for the methyl group torsional motion

Morgan, Philip J., Alvarez-Valtierra, Leonardo, Pratt, David W.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.30 MB

english, 2010

30

Volume 12; Issue 29

Ring-puckering motion in cyclopentene studied by time-resolved rotational coherence spectroscopy and ab initio calculations

Theoretical rotation–torsion spectra of HSOH

Rotational spectra of o-, m-, and p-cyanophenol and internal rotation of p-cyanophenol

Large-amplitude vibrations of an N–H⋯π hydrogen bonded cis-amide–benzene complex

Vibrational dynamics around the conical intersection: a study of methoxy vibrations on the X̃2E surface

Periodic bond breaking and making in the electronic ground state on a sub-picosecond timescale: OH bending spectroscopy of malonaldehyde in the frequency domain at low temperature

Determination of precise relative energies of conformers of n-propanol by rotational spectroscopy

Tunneling dynamics and spectroscopic parameters of monodeuterated hydronium, H2DO+, from a combined analysis of infrared and sub-millimeter spectra

Ab initio anharmonic vibrational frequency predictions for linear proton-bound complexes OC–H+–CO and N2–H+–N2

Inside front cover

On the efficiency of treating singularities in triatomic variational vibrational computations. The vibrational states of H+3 up to dissociation

Vibrational specificity of proton-transfer dynamics in ground-state tropolone

Back matter

Chemical dynamics of large amplitude motion

Torsional energy levels of nitric acid in reduced and full dimensionality with ElVibRot and Tnum

Back cover

Simulating ligand-induced conformational changes in proteins using a mechanical disassembly method

Chirality of and gear motion in isopropyl methyl sulfide: A Fourier transform microwave study

Dissociation of nitric acid at an aqueous surface: Large amplitude motions in the contact ion pair to solvent-separated ion pair conversion

Molecular dynamic simulations of OH-stretching overtone induced photodissociation of fluorosulfonic and chlorosulfonic acid

Analysis of the FASSST rotational spectrum of NCNCS in view of quantum monodromy

Front cover

New insights into the photodynamics of acetylacetone: isomerization and fragmentation in low-temperature matrixes

Hydrogen exchange in formic acid dimer: tunnelling above the barrier

Rotational study of carbon monoxide isotopologues in small 4He clusters

Vibration–rotation-tunneling states of the benzene dimer: an ab initio study

The benefits of alternation and alkylation: large amplitude hydrogen bond librational modes of alcohol trimers and tetramers

Microwave spectroscopy of the Ne–OH(2Πi) complex and three-dimensional intermolecular potentials

High resolution electronic spectroscopy of 4-methylanisole in the gas phase. Barrier height determinations for the methyl group torsional motion

Contents