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                             30 results found
no title author magazine year volume issue page(s) type
1 A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries Nachimuthu, Santhanamoorthi
 2012
 400 C p. 8-12
5 p.
 article
2 Ab-initio study of intermolecular interaction and structure of liquid cyclopentasilane Lam, Pham Tien
 2012
 400 C p. 59-64
6 p.
 article
3 A comparative study on full diagonalization of Hessian matrix and Gradient-only technique to trace out reaction path in doped noble gas clusters using stochastic optimization Biring, Shyamal Kumar
 2012
 400 C p. 198-206
9 p.
 article
4 Anharmonic Franck–Condon simulation of the absorption and fluorescence spectra for the low-lying S1 and S2 excited states of pyrimidine Yang, Ling
 2012
 400 C p. 126-136
11 p.
 article
5 A non-adiabatic wavepacket dynamical study of the low energy charge transfer process in the S3+ +H collision Łabuda, Marta
 2012
 400 C p. 165-170
6 p.
 article
6 Contents 2012
 400 C p. iii-x
nvt p.
 article
7 Crystal-field analysis for RE3+ ions in laser materials: III. Energy levels for Nd3+ and Er3+ ions in LaAlO3, YAlO3, and LaGaO3 single crystals – Combined approach to low symmetry crystal field parameters Karbowiak, M.
 2012
 400 C p. 29-38
10 p.
 article
8 Cyanoacetylene (HC3N) and ammonia (NH3) complexes: A DFT theoretical and experimental study Piétri, Nathalie
 2012
 400 C p. 98-102
5 p.
 article
9 Density functional theory study of interaction, bonding and affinity of group IIb transition metal cations with nucleic acid bases Bagchi, Sabyasachi
 2012
 400 C p. 108-117
10 p.
 article
10 Development of nonresonant optimal control simulation to include polarization effects of laser pulses Abe, Hiroya
 2012
 400 C p. 13-18
6 p.
 article
11 Effects of stochastic fluctuations at molecule–electrode contacts in transition voltage spectroscopy Bâldea, Ioan
 2012
 400 C p. 65-71
7 p.
 article
12 Efficient quantum calculation of the vibrational states of acetylene Zhang, Zhijun
 2012
 400 C p. 1-7
7 p.
 article
13 Enhancement of molecular field-free orientation by utilizing a modulated two-color laser field Yu, Jie
 2012
 400 C p. 93-97
5 p.
 article
14 1H and 133Cs nuclear magnetic resonance study of the NH4 and Cs occupation rates of mixed (NH4)2− x Cs x ZnCl4 (x =0, 1, and 2) crystals Lim, Ae Ran
 2012
 400 C p. 39-43
5 p.
 article
15 Hydration structure and dynamics of a hydroxide ion in water clusters of varying size and temperature: Quantum chemical and ab initio molecular dynamics studies Bankura, Arindam
 2012
 400 C p. 154-164
11 p.
 article
16 IFC (Editorial Board) 2012
 400 C p. IFC-
1 p.
 article
17 Influence of relative confinement oscillation and concomitant oscillatory impurity domain on excitation profile of doped quantum dots Datta, Nirmal Kr
 2012
 400 C p. 44-50
7 p.
 article
18 Internal conversion in the S 1 1 B 3 u state of pyrene Kowaka, Yasuyuki
 2012
 400 C p. 178-184
7 p.
 article
19 Investigation of an energy-gap model for photoacoustic O2 A-band spectra: H2O calibration near 7180cm−1 Vess, E.M.
 2012
 400 C p. 72-78
7 p.
 article
20 Ion vs. ion pair receptor: NMR and DFT study of the interaction of Thallium and Cesium ions and ion pairs with meso-octamethylcalix[4]pyrrole Kříž, Jaroslav
 2012
 400 C p. 19-28
10 p.
 article
21 Nature of multiple weak interactions between volatile anaesthetic isoflurane and apoferritin: A theoretical study Zierkiewicz, Wiktor
 2012
 400 C p. 137-141
5 p.
 article
22 Non-Born–Oppenheimer self-consistent field calculations with cubic scaling Moncada, Félix
 2012
 400 C p. 103-107
5 p.
 article
23 Normal modes for probing the local solvation environment of nitrate anion during step wise hydration: A theoretical study Pathak, Arup Kumar
 2012
 400 C p. 86-92
7 p.
 article
24 Photoluminescence behavior of riboflavin and lumiflavin in liquid solutions and solid films Penzkofer, A.
 2012
 400 C p. 142-153
12 p.
 article
25 Predicting the vapor–liquid equilibrium of hydrocarbon binary mixtures and polymer solutions using predetermined pure component parameters Ryu , Sang Kyu
 2012
 400 C p. 171-177
7 p.
 article
26 Representative longitudinal optical phonon modes in polar semiconductor quantum dots Cheche, Tiberius O.
 2012
 400 C p. 207-212
6 p.
 article
27 Shear viscosity of binary mixtures: The Gay–Berne potential Khordad, R.
 2012
 400 C p. 51-58
8 p.
 article
28 Solvation of Mg2+ ions in methanol–water mixtures: Molecular dynamics simulation Rybicki, Marcin
 2012
 400 C p. 79-85
7 p.
 article
29 Theoretical study of manganese hydrides and halides, MnX n with X=H, F, Cl, Br and n =1–4 Nhat, Pham Vu
 2012
 400 C p. 185-197
13 p.
 article
30 Water effect on CO2 absorption for hydroxylammonium based ionic liquids: A molecular dynamics study Aparicio, Santiago
 2012
 400 C p. 118-125
8 p.
 article
                             30 results found
 
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