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                             43 results found
no title author magazine year volume issue page(s) type
1 Ab initio study of Hg(1S0)⋯ H 2 ( 1 Σ g + ) van der Waals complex Ilčin, Michal
 2008
 349 1-3 p. 32-36
5 p.
 article
2 A CASSCF and CASPT2 study of the photochemistry of 1,1- and 1,2-difluoroethylenes González-Vázquez, Jesús
 2008
 349 1-3 p. 287-295
9 p.
 article
3 A graphical unitary group approach-based hybrid density functional theory multireference configuration interaction method Beck, Eric V.
 2008
 349 1-3 p. 158-169
12 p.
 article
4 An investigation of the electronic structure of some 3-monosubstituted-2-methylpropenes through computational chemistry and photoelectron spectroscopy Schuquel, Ivânia T.A.
 2008
 349 1-3 p. 263-268
6 p.
 article
5 A theoretical study of the electronic structure of the Co2O2 molecule Staemmler, V.
 2008
 349 1-3 p. 83-90
8 p.
 article
6 Calculations of photoionization cross-sections with variationally optimized complex Gaussian-type basis functions Morita, Masato
 2008
 349 1-3 p. 126-132
7 p.
 article
7 Correlation of attack and recoil angles for the Li+HF reaction: An exact quantum mechanical study at low and high total angular momentum Skouteris, Dimitris
 2008
 349 1-3 p. 170-180
11 p.
 article
8 Deactivation via ring opening: A quantum chemical study of the excited states of furan and comparison to thiophene Gavrilov, Nemanja
 2008
 349 1-3 p. 269-277
9 p.
 article
9 Development and pilot molecular applications of the uncoupled state-specific MRCC (UC-SS-MRCC) theory Das, Sanghamitra
 2008
 349 1-3 p. 115-120
6 p.
 article
10 Electron correlation and molecular dynamics for excited states and photochemistry Barbatti, Mario
 2008
 349 1-3 p. vii-viii
nvt p.
 article
11 Excited electronic and ionized states of N,N-dimethylnitramine Borges Jr., Itamar
 2008
 349 1-3 p. 256-262
7 p.
 article
12 Exciton dynamics in a disordered conjugated polymer: Three-pulse photon-echo and transient grating experiments Sperling, J.
 2008
 349 1-3 p. 244-249
6 p.
 article
13 Global optimization analysis of Cu n Au m (n + m =38) clusters: Complementary ab initio calculations Rodrigues, Domingos D.C.
 2008
 349 1-3 p. 91-97
7 p.
 article
14 IFC (Editorial Board) 2008
 349 1-3 p. IFC-
1 p.
 article
15 Implementation of surface hopping molecular dynamics using semiempirical methods Fabiano, E.
 2008
 349 1-3 p. 334-347
14 p.
 article
16 Matrix formulation of direct perturbation theory of relativistic effects in a kinetically balanced basis Kutzelnigg, Werner
 2008
 349 1-3 p. 133-146
14 p.
 article
17 Mechanistic insights into the H+O2 →OH+O reaction from quasi-classical trajectory studies on a new ab initio potential energy surface Lendvay, György
 2008
 349 1-3 p. 181-187
7 p.
 article
18 Modeling hole transfer in DNA: Low-lying excited states of oxidized cytosine homodimer and cytosine–adenine heterodimer Roca-Sanjuán, Daniel
 2008
 349 1-3 p. 188-196
9 p.
 article
19 Multireference averaged quadratic coupled-cluster (MR-AQCC) method based on the functional of the total energy Szalay, Péter G.
 2008
 349 1-3 p. 121-125
5 p.
 article
20 Nonadiabatic dynamics within the time dependent density functional theory: Ultrafast photodynamics in pyrazine Werner, Ute
 2008
 349 1-3 p. 319-324
6 p.
 article
21 On pseudorotation Sax, Alexander F.
 2008
 349 1-3 p. 9-31
23 p.
 article
22 On the electronic structure of small cyclic carbon clusters Yousaf, Kazim E.
 2008
 349 1-3 p. 58-68
11 p.
 article
23 Polarization and solvatochromic shift of ortho-betaine in water Fonseca, Tertius L.
 2008
 349 1-3 p. 109-114
6 p.
 article
24 Pulse-train control of multiphoton transitions in anharmonic progressions: Resonance loci and resonance ridges Seidl, Markus
 2008
 349 1-3 p. 296-307
12 p.
 article
25 Reaction path dependent coherent wavepacket dynamics in excited state intramolecular double proton transfer Stock, Kai
 2008
 349 1-3 p. 197-203
7 p.
 article
26 Structural and electronic properties of poly(fluorene–vinylene) copolymer and its derivatives: Time-dependent density functional theory investigation Meeto, W.
 2008
 349 1-3 p. 1-8
8 p.
 article
27 Structure and energetics of InN and GaN dimers Šimová, Lucia
 2008
 349 1-3 p. 98-108
11 p.
 article
28 Subject Index 2008
 349 1-3 p. 363-369
7 p.
 article
29 The accuracy of molecular bond lengths computed by multireference electronic structure methods Shepard, Ron
 2008
 349 1-3 p. 37-57
21 p.
 article
30 The effect of protonation on the photodissociation processes in formamide – An ab initio surface hopping dynamics study Antol, Ivana
 2008
 349 1-3 p. 308-318
11 p.
 article
31 The hydration of the mercury(I)-dimer – A quantum mechanical charge field molecular dynamics study Hofer, Thomas S.
 2008
 349 1-3 p. 210-218
9 p.
 article
32 The optimal binding sites of CH4 and CO2 molecules on the metal-organic framework MOF-5: ONIOM calculations Pianwanit, Atchara
 2008
 349 1-3 p. 77-82
6 p.
 article
33 Theoretical investigation of the mode-specific induced non-radiative decay in 2-pyridone Barbatti, Mario
 2008
 349 1-3 p. 278-286
9 p.
 article
34 Theoretical investigation of the structure and the electron-vibrational dynamics of 9,9′-spirobifluorene Lukeš, Vladimir
 2008
 349 1-3 p. 226-233
8 p.
 article
35 The photoisomerization of a peptidic derivative of azobenzene: A nonadiabatic dynamics simulation of a supramolecular system Ciminelli, Cosimo
 2008
 349 1-3 p. 325-333
9 p.
 article
36 The role of HOOP-modes in the ultrafast photo-isomerization of retinal models Weingart, Oliver
 2008
 349 1-3 p. 348-355
8 p.
 article
37 The thermodynamic stability of hydrogen bonded and cation bridged complexes of humic acid models—A theoretical study Aquino, Adelia J.A.
 2008
 349 1-3 p. 69-76
8 p.
 article
38 The use of Coulomb-attenuated methods for the calculation of electronic circular dichroism spectra Shcherbin, Dmitry
 2008
 349 1-3 p. 234-243
10 p.
 article
39 Torsional broadening in absorption and emission spectra of bithiophene as calculated by time-dependent density functional theory Beenken, Wichard J.D.
 2008
 349 1-3 p. 250-255
6 p.
 article
40 Translational energy distributions in the photodissociation of fluorobenzene Vázquez, Saulo A.
 2008
 349 1-3 p. 219-225
7 p.
 article
41 Two- and three-state conical intersections in the uracil cation Matsika, Spiridoula
 2008
 349 1-3 p. 356-362
7 p.
 article
42 Uniting extrinsic vectorization and shell structure for efficient SIMD evaluation of electron repulsion integrals Ramdas, Tirath
 2008
 349 1-3 p. 147-157
11 p.
 article
43 Water-mediated tautomerization of cytosine to the rare imino form: An ab initio dynamics study Fogarasi, Geza
 2008
 349 1-3 p. 204-209
6 p.
 article
                             43 results found
 
 Koninklijke Bibliotheek - National Library of the Netherlands