nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
1 |
A biased grand canonical Monte Carlo method for simulating adsorption using all-atom and branched united atom models
|
MACEDONIA, MICHAEL D. |
|
1999 |
|
9 |
p. 1375-1390 |
artikel |
2 |
Ab initio anharmonic force field, spectroscopic parameters and equilibrium structure of trifluorosilane
|
DEMAISON, J. |
|
1999 |
|
9 |
p. 1053-1067 |
artikel |
3 |
Ab initio study of the C2O+ cation
|
Jutier, L. |
|
2007 |
|
9 |
p. 1105-1114 |
artikel |
4 |
Ab initio study of the spin-orbit coupling between the A[image omitted] and b3Πu electronic states of Na2
|
Soorkia, S. |
|
2007 |
|
9 |
p. 1095-1104 |
artikel |
5 |
Accurate computations of the rovibrational spectrum of the He-HF van der Waals complex
|
Fajin, Jose Luis Cagide |
|
2006 |
|
9 |
p. 1413-1420 |
artikel |
6 |
Accurately solving the electronic Schrodinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI IV. The helium dimer (He2)
|
GDANITZ, ROBERT J. |
|
1999 |
|
9 |
p. 1423-1434 |
artikel |
7 |
A complete list of symmetry adapted expressions to the fourth power for compact bending potentials in molecules with [image omitted] and [image omitted] symmetry from a general symbolic algebra program
|
Marquardt, Roberto |
|
2007 |
|
9 |
p. 1157-1169 |
artikel |
8 |
A correlation between the order parameters of rigid solutes dissolved in two nematic solvents and in a mixture of them
|
CELEBRE, GIORGIO |
|
2000 |
|
9 |
p. 559-565 |
artikel |
9 |
A DFT/TDDFT study of Group 4A metal porphyrins
|
LIAO, MENG-SHENG |
|
2003 |
|
9 |
p. 1227-1238 |
artikel |
10 |
Adsorption and the structure of a hard sphere fluid in disordered quenched microporous matrices of permeable species
|
BRACAMONTES, L.IBARRA |
|
1999 |
|
9 |
p. 1341-1348 |
artikel |
11 |
Alkali and alkaline earth metal compounds: core—valence basis sets and importance of subvalence correlation
|
IRON, MARK A. |
|
2003 |
|
9 |
p. 1345-1361 |
artikel |
12 |
Analysis of free energy functional density expansion theories
|
SWEATMAN, M.B. |
|
2000 |
|
9 |
p. 573-581 |
artikel |
13 |
Announcement
|
|
|
2005 |
|
9 |
p. 1327 |
artikel |
14 |
A quantitative analysis of recombination data in high magnetic fields
|
PEDERSEN, J.BOIDEN |
|
2002 |
|
9 |
p. 1349-1354 |
artikel |
15 |
Are HBO- and BOH- electronically stable?
|
SOBCZYK, MONIKA |
|
2003 |
|
9 |
p. 1259-1265 |
artikel |
16 |
A theoretical spectroscopy study of the X3Σ- and the A3Π states of the C2S radical
|
Tarroni, Riccardo |
|
2007 |
|
9 |
p. 1129-1137 |
artikel |
17 |
A theoretical study of potential energy curves and spectroscopic constants of VC
|
MAJUMDAR, D. |
|
2003 |
|
9 |
p. 1369-1376 |
artikel |
18 |
Atomic additivity of the correlation energy in molecules—an ab initio MP4 and G3 study
|
BARIC, DANIJELA |
|
2003 |
|
9 |
p. 1377-1387 |
artikel |
19 |
Bond-order correlation energies for small Si-containing molecules compared with ab initio results from low-order Møller-Plesset perturbation theory
|
Grassi, A. |
|
2006 |
|
9 |
p. 1447-1456 |
artikel |
20 |
B2P2 rings: through-space π bond or stable diradical? A theoretical study
|
CHENG, MU-JENG |
|
2003 |
|
9 |
p. 1319-1323 |
artikel |
21 |
Calculated spectroscopic properties of HgH2
|
Botschwina, P. |
|
2007 |
|
9 |
p. 1193-1205 |
artikel |
22 |
Calculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax
|
COOTE, MICHELLE L. |
|
2003 |
|
9 |
p. 1329-1338 |
artikel |
23 |
Calculation of transition moments between internally contracted MRCI wave functions with non-orthogonal orbitals
|
Mitrushchenkov, A. |
|
2007 |
|
9 |
p. 1239-1249 |
artikel |
24 |
Chain length dependence of high magnetic field effects on lifetimes of radical ion pairs linked by a methylene chain: interpretation by both spin—lattice and spin—spin relaxations
|
FUJIWARA, YOSHIHISA |
|
2002 |
|
9 |
p. 1405-1411 |
artikel |
25 |
Characterization of the X˜ 1Σ+ A 3Π and A 1Π electronic states of BBO
|
YAMAGUCHI, YUKIO |
|
2003 |
|
9 |
p. 1273-1283 |
artikel |
26 |
Cluster integrals of convex molecule systems
|
SINDELKA, MILAN |
|
1999 |
|
9 |
p. 1035-1051 |
artikel |
27 |
Coherence transfer between nuclear spins in paramagnetic systems: effects of nucleus—electron dipole—dipole cross-correlation
|
DESVAUX, HERVE |
|
1999 |
|
9 |
p. 1317-1333 |
artikel |
28 |
Coherent control of nuclear spin isomers of molecules: the role of molecular motion
|
CHAPOVSKY, P.L. |
|
2002 |
|
9 |
p. 1371-1377 |
artikel |
29 |
Comment on: An intermolecular potential for nitrogen from a multi-property analysis
|
WYSONG, INGRID J. |
|
1999 |
|
9 |
p. 1069-1071 |
artikel |
30 |
Comprehensive study of the vapour-liquid coexistence of the truncated and shifted Lennard-Jones fluid including planar and spherical interface properties
|
Vrabec, Jadran |
|
2006 |
|
9 |
p. 1509-1527 |
artikel |
31 |
Computational study of adsorption and the vibrational properties of water on the Cu(110) surface
|
SAlli, Elina |
|
2007 |
|
9 |
p. 1271-1282 |
artikel |
32 |
Corroding the chromium cation
|
BEYER, MARTIN K. |
|
2001 |
|
9 |
p. 699-702 |
artikel |
33 |
Coupled cluster study of NMR shielding constants and spin-rotation constants in SiH4, PH3 and H2S molecules
|
Antus˘ek, Andrej |
|
2006 |
|
9 |
p. 1463-1474 |
artikel |
34 |
Cross-orientational motion in liquid dichloromethane and trichloromethane (chloroform) by molecular dynamics simulation
|
Rothschild, W. G. |
|
2006 |
|
9 |
p. 1421-1427 |
artikel |
35 |
Depletion effects and gelation in a binary hard-sphere fluid
|
LUE, LEO |
|
1999 |
|
9 |
p. 1435-1443 |
artikel |
36 |
Depletion interactions between colloidal particles in polymer solutions: density functional approach
|
Kim, Soon-Chul |
|
2006 |
|
9 |
p. 1487-1495 |
artikel |
37 |
Determination of the kinetic parameters of radical pairs with heavy atom substitutions in micellar solution by optical detected × and Ku band ESR
|
KITAHAMA, YASUTAKA |
|
2002 |
|
9 |
p. 1451-1457 |
artikel |
38 |
Diffusion of a Brownian walker in a bidimensional disordered medium constituted by adsorbing spheres suspended in a solvent
|
Bujan-Nunez, M. C. |
|
2005 |
|
9 |
p. 1221-1229 |
artikel |
39 |
Editorial Board
|
|
|
2003 |
|
9 |
p. 1 |
artikel |
40 |
Editorial Board
|
|
|
2001 |
|
9 |
p. 1 |
artikel |
41 |
Editorial Board
|
|
|
2002 |
|
9 |
p. 1 |
artikel |
42 |
Effects of linking chain length and magnetic field on the kinetics of photoprocesses in covalently bonded porphyrin—viologen dyads
|
LEVIN, PETER P. |
|
2002 |
|
9 |
p. 1459-1468 |
artikel |
43 |
Electronic structures of trithiapentalene analogues
|
SAKAI, SHOGO |
|
2003 |
|
9 |
p. 1339-1343 |
artikel |
44 |
Equation of state for fused-hard-sphere fluid mixtures
|
LARGO, J. |
|
1999 |
|
9 |
p. 1367-1374 |
artikel |
45 |
Evaluation of an algebraic model for the vibrations of water, effects of a discrete symmetry
|
Rueda, J. |
|
2006 |
|
9 |
p. 1353-1369 |
artikel |
46 |
Excited high spin states of novel π conjugated verdazyl radicals: photoinduced spin alignment utilizing the excited molecular field
|
TEKI, Y. |
|
2002 |
|
9 |
p. 1385-1394 |
artikel |
47 |
Exploring complex CIDEP of p-benzosemiquinones with time resolved CW-EPR
|
JAGER, MARTIN |
|
2002 |
|
9 |
p. 1323-1331 |
artikel |
48 |
Fast quantum, semiclassical and classical dynamics near the conical intersection
|
ALIJAH, ALEXANDER |
|
1999 |
|
9 |
p. 1399-1410 |
artikel |
49 |
Fragile-strong transitions and polyamorphism in glass forming fluids
|
JAGLA, E.A. |
|
2001 |
|
9 |
p. 753-757 |
artikel |
50 |
Gas-phase reactivity of lactones: structure and stability of their Cu+ complexes
|
ESSEFFAR, M. |
|
2003 |
|
9 |
p. 1249-1258 |
artikel |
51 |
Ground state properties of S = 1 antiferromagnetic chain systems studied by ESR
|
HAGIWARA, MASAYUKI |
|
2002 |
|
9 |
p. 1489-1495 |
artikel |
52 |
High resolution FTIR spectra of AsD3 in the 20-1000 cm-1 region. The ground, 98, v2 = 1 and v4 = 1 states
|
BURGER, H. |
|
2000 |
|
9 |
p. 589-604 |
artikel |
53 |
High-resolution FTIR spectroscopy of the v11 and v2 + v7 bands of ethylene-d4
|
GOH, K.L. |
|
2000 |
|
9 |
p. 583-587 |
artikel |
54 |
Hydration-induced conformational changes in protonated 2,4-pentanedione in the gas phase
|
WU, C.-C. |
|
2003 |
|
9 |
p. 1285-1295 |
artikel |
55 |
Inelastic neutron scattering spectroscopy of C60@calix[8]arene
|
PACI, B. |
|
2000 |
|
9 |
p. 567-572 |
artikel |
56 |
Influence of the intermolecular electrostatic potential on properties of polar polarizable aprotic solvents
|
RICHARDI, JOHANNES |
|
1999 |
|
9 |
p. 1411-1422 |
artikel |
57 |
Integral equation theory of the exchange potential, HOMO-LUMO properties, and sum rules for the exchange-correlation force
|
Howard, I. A. |
|
2005 |
|
9 |
p. 1261-1270 |
artikel |
58 |
Interaction of colloidal molecules adsorbed on soft solid films
|
SCHILLER, P. |
|
2001 |
|
9 |
p. 727-734 |
artikel |
59 |
Ionic mobility and ionic association of singly charged ions in glycerol
|
Kameche, M. |
|
2005 |
|
9 |
p. 1231-1239 |
artikel |
60 |
Isomerization of C3H3NO isomers: ab initio study
|
Vijayakumar, S. |
|
2006 |
|
9 |
p. 1401-1411 |
artikel |
61 |
Key role of spin-orbit effects in the relaxation of CO2(010) by thermal collisions with O(3Pj)
|
De Lara-Castells, M. P. |
|
2007 |
|
9 |
p. 1171-1181 |
artikel |
62 |
Kinetic analysis of discrete path sampling stationary point databases
|
Trygubenko, Semen A. |
|
2006 |
|
9 |
p. 1497-1507 |
artikel |
63 |
Lekner summations and Ewald summations for quasi-two-dimensional systems
|
Mazars, Martial |
|
2005 |
|
9 |
p. 1241-1260 |
artikel |
64 |
Lennard-Jones chain mixtures: radial distribution functions from Monte Carlo simulation
|
VON SOLMS, N. |
|
1999 |
|
9 |
p. 997-1008 |
artikel |
65 |
Light induced radical pair intermediates in photosynthetic reaction centres in contact with an observer spin label: spin dynamics and effects on transient EPR spectra
|
SALIKHOV, KEV M. |
|
2002 |
|
9 |
p. 1311-1321 |
artikel |
66 |
Magnetic effects on the dynamics of organic triplets in the level anti-crossing region
|
YANG, TRAN-CHIN |
|
2002 |
|
9 |
p. 1333-1339 |
artikel |
67 |
Magnetic field effects on the hydrogen abstraction reaction of triplet 4-methoxybenzophenone with thiophenol as studied by a picosecond laser flash photolysis technique
|
MORINO, ISAMU |
|
2002 |
|
9 |
p. 1283-1289 |
artikel |
68 |
Magnetic field effects on the reaction of the photoexcited triplet of 2-methyl-1,4-naphthoquinone in SDS micellar solution containing the 4-(lauroylamino)-TEMPO radical
|
CHEN, JIAFU |
|
2002 |
|
9 |
p. 1355-1363 |
artikel |
69 |
Magnetic-field-induced deformation of lipid membranes
|
KURASHIMA, HUTOSHI |
|
2002 |
|
9 |
p. 1445-1450 |
artikel |
70 |
Magnetoresonant softening of solids
|
GOLOVIN, YURI |
|
2002 |
|
9 |
p. 1291-1296 |
artikel |
71 |
Microwave spectrum and structure of the (CO2)2N2O complex
|
PEEBLES, REBECCA A. |
|
1999 |
|
9 |
p. 1355-1365 |
artikel |
72 |
Molecular simulation and theory of liquid crystal surface anchoring
|
ALLEN, MICHAEL P. |
|
1999 |
|
9 |
p. 1391-1397 |
artikel |
73 |
Molecules as diagnostic tools in the interstellar medium
|
Spielfiedel, A. |
|
2007 |
|
9 |
p. 1263-1269 |
artikel |
74 |
Monte Carlo data of dilute solutions of large spheres in binary hard sphere mixtures
|
CAO, DAPENG |
|
2000 |
|
9 |
p. 619-624 |
artikel |
75 |
Monte Carlo simulations of primitive models for ionic systems using the Wolf method
|
Avendano, Carlos |
|
2006 |
|
9 |
p. 1475-1486 |
artikel |
76 |
Neurotransmitters in the gas phase: a computational and spectroscopic study of noradrenaline
|
SNOEK, LAVINA C. |
|
2003 |
|
9 |
p. 1239-1248 |
artikel |
77 |
New mean-field theories for the liquid-vapour transition of charged hard spheres
|
Caillol, Jean-Michel |
|
2005 |
|
9 |
p. 1271-1283 |
artikel |
78 |
14N Pulsed nuclear quadrupole resonance. 2. Effect of a single radio-frequency pulse in the general case
|
Canet, Daniel |
|
2006 |
|
9 |
p. 1391-1399 |
artikel |
79 |
N-salicylidene anilines and their copper complexes: comparative investigations of mesomorphic, morphologic, thermotropic and thermodynamical properties
|
Nesrullajev, Arif |
|
2006 |
|
9 |
p. 1371-1383 |
artikel |
80 |
Observation and reaction control of a singlet born radical pair formed photochemically in an SDS micelle by pulsed microwave irradiation
|
KAGEYAMA, ATSUSHI |
|
2002 |
|
9 |
p. 1341-1348 |
artikel |
81 |
On the applicability of the average exchange model for electron spin polarization phenomena
|
NEUFELD, ANATOLE A. |
|
2002 |
|
9 |
p. 1421-1430 |
artikel |
82 |
Optimal magnetization in liquids, generated by triplet—doublet interaction
|
BLANK, AHARON |
|
2002 |
|
9 |
p. 1477-1488 |
artikel |
83 |
31P and 13C chemical shielding tensors in the phosphoenolpyruvate moiety from rotary resonance recoupling 13C and 31P MAS and single crystal 31P NMR
|
BECHMANN, MATTHIAS |
|
2000 |
|
9 |
p. 605-617 |
artikel |
84 |
Pavel Rosmus
|
|
|
2007 |
|
9 |
p. 5-14 |
artikel |
85 |
Perturbation theory for mixtures of discrete potential fluids
|
VIDALES, ADOLFO |
|
2001 |
|
9 |
p. 703-710 |
artikel |
86 |
Photochemical sensitization and magnetic field effect on aerosol particle formation from a gaseous mixture of glyoxal and acrolein
|
MORITA, HIROSHI |
|
2002 |
|
9 |
p. 1365-1370 |
artikel |
87 |
Photocleavage reaction of bromine substituted aromatic acyl compounds studied by CIDEP and transient absorption spectroscopy
|
SUZUKI, TOSHIAKI |
|
2002 |
|
9 |
p. 1469-1476 |
artikel |
88 |
Photoinduced intramolecular electron transfer reactions in fullerene—phenothiazine linked compounds: effects of magnetic field and spacer chain length
|
YONEMURA, HIROAKI |
|
2002 |
|
9 |
p. 1395-1403 |
artikel |
89 |
Poisson's equation solution of Coulomb integrals in atoms and molecules
|
Weatherford, Charles A. |
|
2006 |
|
9 |
p. 1385-1389 |
artikel |
90 |
Polyyne bending frequencies: why they vary with the square of the harmonic in the infinite limit
|
SEITZ, CHRISTA |
|
2003 |
|
9 |
p. 1267-1271 |
artikel |
91 |
Potential energy curves of diatomic molecular ions from high-resolution photoelectron spectroscopy. III. The low-lying ungerade states of Kr2+
|
Wuest, A. |
|
2005 |
|
9 |
p. 1285-1300 |
artikel |
92 |
Prediction of vicinal proton-proton coupling constants 3JHH from density functional theory calculations
|
Diez, Ernesto |
|
2005 |
|
9 |
p. 1307-1326 |
artikel |
93 |
Prioritization of high throughput screening data of compound mixtures using molecular similarity
|
GLICK, MEIR |
|
2003 |
|
9 |
p. 1325-1328 |
artikel |
94 |
Quantum computing using molecular vibrational and rotational modes
|
Shioya, K. |
|
2007 |
|
9 |
p. 1283-1295 |
artikel |
95 |
Radical cations of n-alkanes in irradiated solutions as studied by time-resolved magnetic field effects
|
BOROVKOV, V.I. |
|
2002 |
|
9 |
p. 1379-1384 |
artikel |
96 |
Reagent orbital alignment effect in chemiluminescence reactions Ca(1P1) + CH3X (X = Cl, I)
|
DING, GUOWEN |
|
1999 |
|
9 |
p. 1349-1354 |
artikel |
97 |
Rovibrational matrix elements of multipole moments of the HD, HT and DT molecules
|
MISHRA, ADYA PRASAD |
|
2001 |
|
9 |
p. 721-725 |
artikel |
98 |
Rydberg excitations in rare gas clusters: structure and electronic spectra of Ar*n (3 ≤ n ≤ 25)
|
NAUMKIN, F.Y. |
|
1999 |
|
9 |
p. 1295-1304 |
artikel |
99 |
Second virial coefficient in one dimension as a function of asymptotic quantities
|
Amaya-Tapia, A. |
|
2005 |
|
9 |
p. 1301-1306 |
artikel |
100 |
Solvent effects on the intrinsic enhancement factors of the triplet exciplex generated by photoinduced electron transfer reaction between eosin Y and duroquinone
|
TACHIKAWA, TAKASHI |
|
2002 |
|
9 |
p. 1413-1420 |
artikel |
101 |
Spectroscopy and metastability of the HSS- anion
|
Edhay, B. |
|
2007 |
|
9 |
p. 1115-1122 |
artikel |
102 |
Stability of the HgS molecule and spectroscopy of its low lying electronic states
|
Cressiot, Clement |
|
2007 |
|
9 |
p. 1207-1216 |
artikel |
103 |
Style change for Molecular Physics: compound references
|
|
|
2005 |
|
9 |
p. 1211 |
artikel |
104 |
Test of the stability of a three-phase contact line with negative line tension
|
VAN GIESSEN, ALAN E. |
|
1999 |
|
9 |
p. 1335-1339 |
artikel |
105 |
The electronic structure of the low lying sextet and quartet states of CrF and CrCl
|
HARRISON, JAMES F. |
|
1999 |
|
9 |
p. 1009-1027 |
artikel |
106 |
The energetics of the isomeric 1- and 2-naphthoic acids: context, quantum chemical calculations and thermochemical measurements
|
CHICKOS, JAMES S. |
|
2003 |
|
9 |
p. 1311-1318 |
artikel |
107 |
The fast and slow rotation approximations for the description of the kinetics of triplet radical quenching and electron spin polarization
|
SHUSHIN, A.I. |
|
2002 |
|
9 |
p. 1303-1310 |
artikel |
108 |
The group 12 metal chalcogenides: an accurate multireference configuration interaction and coupled cluster study
|
Peterson, K. A. |
|
2007 |
|
9 |
p. 1139-1155 |
artikel |
109 |
The influence of electron donors and acceptors on the isomer distribution in the photolysis of β-ionone
|
POLYAKOV, N.E. |
|
2002 |
|
9 |
p. 1297-1302 |
artikel |
110 |
The intramolecular tunnelling of hydrogen
|
Schmidt, P. P. |
|
2007 |
|
9 |
p. 1217-1237 |
artikel |
111 |
The magnetic field dependence of the electron spin polarization in consecutive spin correlated radical pairs in type I photosynthetic reaction centres
|
KANDRASHKIN, YU. E. |
|
2002 |
|
9 |
p. 1431-1443 |
artikel |
112 |
The mica slit-pore as a tool to control the orientation and distortion of simple liquid monolayers
|
CURRY, JOAN E. |
|
2001 |
|
9 |
p. 745-752 |
artikel |
113 |
Theoretical investigation of vibrational relaxation of NO(2Π), O[image omitted]), and N[image omitted]) in collisions with O(3P)
|
Ivanov, M. V. |
|
2007 |
|
9 |
p. 1183-1191 |
artikel |
114 |
Theoretical study of the ground and first excited singlet state potential energy surfaces of disulphur monoxide (S2O)
|
DUDLEY, TIMOTHY J. |
|
2003 |
|
9 |
p. 1303-1310 |
artikel |
115 |
The perpendicular fundamental v5 of chloroform 12CH35Cl3: high resolution infrared study of the v5 band together with the millimetre-wave rotational spectrum
|
PIETILA, JARI |
|
2000 |
|
9 |
p. 549-557 |
artikel |
116 |
Thermochemical properties of small open-shell systems: experimental and high-level ab initio results for NH2 and [image omitted]
|
Willitsch, Stefan |
|
2006 |
|
9 |
p. 1457-1461 |
artikel |
117 |
The role of the adiabatic principle in ion chemistry: a personal history
|
Ferguson, E. |
|
2007 |
|
9 |
p. 1123-1128 |
artikel |
118 |
The rovibrational kinetic energy for complexes of rigid molecules
|
MITCHELL, KEVIN A. |
|
1999 |
|
9 |
p. 1305-1315 |
artikel |
119 |
The rovibrational structure of the He-CO complex from a model interaction potential
|
GIANTURCO, F.A. |
|
2001 |
|
9 |
p. 689-698 |
artikel |
120 |
The spin—orbit/Fermi contact effect on 13C substituent chemical shifts in 1-halo-bicyclo[1.1.1]pentanes
|
BARONE, VERONICA |
|
2003 |
|
9 |
p. 1297-1301 |
artikel |
121 |
The use of local orbitals in multireference calculations
|
ANGELI, CELESTINO |
|
2003 |
|
9 |
p. 1389-1398 |
artikel |
122 |
The velocity distribution of desorbing molecules: a simulation study
|
SOMASUNDARAM, T. |
|
1999 |
|
9 |
p. 1029-1034 |
artikel |
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Two avenues to self-interaction correction within Kohn—Sham theory: unitary invariance is the shortcut
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Two-dimensional correlation analysis of Raman optical activity data on the α-helix-to-β-sheet transition in poly(L-lysine)
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Vibrational corrections to electric properties of weakly bound systems
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ECKART, UDO |
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Vibronic analysis of the [image omitted] band system of BNB
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Xe-broadening coefficients of 12CH3D: a test of theoretical line shapes
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129Xe diffusion in a ferroelectric liquid crystal
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