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                             128 gevonden resultaten
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
123 Two avenues to self-interaction correction within Kohn—Sham theory: unitary invariance is the shortcut KUMMEL, STEPHAN
2003
9 p. 1363-1368
artikel
124 Two-dimensional correlation analysis of Raman optical activity data on the α-helix-to-β-sheet transition in poly(L-lysine) Ashton, Lorna
2006
9 p. 1429-1445
artikel
125 Vibrational corrections to electric properties of weakly bound systems ECKART, UDO
2001
9 p. 735-743
artikel
126 Vibronic analysis of the [image omitted] band system of BNB Ding, H.
2007
9 p. 1251-1261
artikel
127 Xe-broadening coefficients of 12CH3D: a test of theoretical line shapes Lerot, Christophe
2005
9 p. 1213-1220
artikel
128 129Xe diffusion in a ferroelectric liquid crystal RUOHONEN, JYRKI
2001
9 p. 711-719
artikel
                             128 gevonden resultaten
 
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