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Issues
10 December 2012
- PDF Icon PDF LinkFront Matter
- PDF Icon PDF LinkBack Matter
SESSION 8
Determination of conformational preferences in biomolecule mimics with localized orbital coupled cluster methods
AIP Conf. Proc. 1504, 957–960 (2012)
https://doi.org/10.1063/1.4771855
Implementation of density-functional perturbation theory within ABINIT: Projector augmented-waves and spin-orbit
AIP Conf. Proc. 1504, 944–947 (2012)
https://doi.org/10.1063/1.4771852
Time-domain calculations of the 1D and 2D spectra of resonantly-coupled vibrations in liquids and proteins
AIP Conf. Proc. 1504, 961–964 (2012)
https://doi.org/10.1063/1.4771856
Quantum dynamics of floppy molecular systems with ELVIBROT and TNUM
AIP Conf. Proc. 1504, 948–952 (2012)
https://doi.org/10.1063/1.4771853
Simulating and interpreting vibrational spectra of molecules: The resonant Raman spectra of rhodamine 6G
AIP Conf. Proc. 1504, 928–931 (2012)
https://doi.org/10.1063/1.4771848
Quantum dynamics study of resonance states of vinylidene using normal mode Hamiltonian
AIP Conf. Proc. 1504, 921–924 (2012)
https://doi.org/10.1063/1.4771846
Medium range structure of tetrahedrally-bonded glasses through the first principles investigation of Raman spectra
AIP Conf. Proc. 1504, 953–956 (2012)
https://doi.org/10.1063/1.4771854
Computational aspects of the modelling of vibrational properties of gases, liquids and solids
AIP Conf. Proc. 1504, 920 (2012)
https://doi.org/10.1063/1.4771845
PLENARY AND INVITED SPEAKERS
Atomic calculations for future technology and study of fundamental problems
AIP Conf. Proc. 1504, 209–218 (2012)
https://doi.org/10.1063/1.4771716
A quantum chemistry approach to energies, structures, and spectroscopy of doped helium clusters
R. Pérez de Tudela; D. López-Durán; M. P. de Lara-Castells; R. Prosmiti; O. Roncero; G. Delgado-Barrio; F. A. Gianturco; J. Jellinek; P. Villarreal
AIP Conf. Proc. 1504, 240–253 (2012)
https://doi.org/10.1063/1.4771719
The effect of the vibrational contributions to the non-linear optical properties of small and medium size molecules
AIP Conf. Proc. 1504, 414–423 (2012)
https://doi.org/10.1063/1.4771735
Collision-induced dipoles and polarizabilities of pairs of hydrogen molecules: Ab initio calculations and results from spherical tensor analysis
Xiaoping Li; James F. Harrison; Magnus Gustafsson; Fei Wang; Martin Abel; Lothar Frommhold; Katharine L. C. Hunt
AIP Conf. Proc. 1504, 100–135 (2012)
https://doi.org/10.1063/1.4771707
Hartree-Fock via variational coupled cluster theory: An alternative way to diagonalization free algorithm
AIP Conf. Proc. 1504, 143–151 (2012)
https://doi.org/10.1063/1.4771709
Overview of finite difference Hartree-Fock method algorithm, implementation and application
AIP Conf. Proc. 1504, 189–208 (2012)
https://doi.org/10.1063/1.4771715
Pressure-induced critical influences on workpiece-tool thermal interaction in high speed dry machining of titanium
AIP Conf. Proc. 1504, 424–440 (2012)
https://doi.org/10.1063/1.4771736
Efficient quantum chemical valence-only treatments of lanthanide and actinide systems
AIP Conf. Proc. 1504, 80–91 (2012)
https://doi.org/10.1063/1.4771705
Vibrational multipolar analyses in isotropic media: Combining IR, Raman and hyper-Raman spectroscopies
AIP Conf. Proc. 1504, 254–265 (2012)
https://doi.org/10.1063/1.4771720
One- and two-photon absorptions in open-shell singlet systems
Masayoshi Nakano; Kyohei Yoneda; Ryohei Kishi; Hideaki Takahashi; Takashi Kubo; Kenji Kamada; Koji Ohta; Benoı̂t Champagne; Edith Botek
AIP Conf. Proc. 1504, 136–142 (2012)
https://doi.org/10.1063/1.4771708
Analysis of the structure, bonding, aromaticity and existence of possible bond-stretch isomerism in trigonal anionic metal clusters,
Santanab Giri; Arindam Chakraborty; Soma Duley; Gabriel Merino; Venkatesan Subramanian; Pratim Kumar Chattaraj
AIP Conf. Proc. 1504, 160–166 (2012)
https://doi.org/10.1063/1.4771711
Properties of halogen atoms related to the electrostatic origin of halogen bonding: Basic aspects and some applications
AIP Conf. Proc. 1504, 228–239 (2012)
https://doi.org/10.1063/1.4771718
Phase field theory modeling of methane fluxes from exposed natural gas hydrate reservoirs
AIP Conf. Proc. 1504, 351–363 (2012)
https://doi.org/10.1063/1.4771728
Vibrational treatment from a variation-perturbation scheme: The VCI-P method. Application to the glycolaldehyde
AIP Conf. Proc. 1504, 152–159 (2012)
https://doi.org/10.1063/1.4771710
Electronic contributions to linear and nonlinear electric properties in fullerene-based molecular systems
AIP Conf. Proc. 1504, 406–413 (2012)
https://doi.org/10.1063/1.4771734
Various parallel and diversive aspects of the mathematical fluctuations theory with the related standing issues
AIP Conf. Proc. 1504, 364–376 (2012)
https://doi.org/10.1063/1.4771729
A force-based large increment method for 2D continuum solids and the mesh convergence study
AIP Conf. Proc. 1504, 377–387 (2012)
https://doi.org/10.1063/1.4771730
SESSION 3
Unraveling interactions in large complex systems using quantum chemistry interpretative techniques and new generation polarizable force fields
R. Chaudret; B. de Courcy; A. Marjolin; M.-C. van Severen; P. Y. Ren; J. C. Wu; O. Parisel; J.-P. Piquemal
AIP Conf. Proc. 1504, 699–702 (2012)
https://doi.org/10.1063/1.4771791
Theoretical study of cage cluster
AIP Conf. Proc. 1504, 683–686 (2012)
https://doi.org/10.1063/1.4771787
Theoretical study and formation prediction of the ultra-cold molecule RbLi
AIP Conf. Proc. 1504, 675–678 (2012)
https://doi.org/10.1063/1.4771785
A theoretical investigation of the low-lying 1Σ+ states of the beryllium hydride ion
AIP Conf. Proc. 1504, 670–674 (2012)
https://doi.org/10.1063/1.4771784
Oxidation reactions of and with Si clusters: A first-principles study
AIP Conf. Proc. 1504, 687–690 (2012)
https://doi.org/10.1063/1.4771788
A new DFT functional based on spin-states and SN2 barriers
AIP Conf. Proc. 1504, 703–706 (2012)
https://doi.org/10.1063/1.4771792
One-electron pseudopotential investigation of the RbAr and FrAr van der Waals systems
AIP Conf. Proc. 1504, 664–669 (2012)
https://doi.org/10.1063/1.4771783
SESSION 2
Long-range-corrected UDFT study on second hyperpolarizabilities of open-shell singlet systems
Ryohei Kishi; Sean Bonness; Kyohei Yoneda; Takashi Kubo; Kenji Kamada; Koji Ohta; Benoı̂t Champagne; Edith Botek; Takao Tsuneda; Masayoshi Nakano
AIP Conf. Proc. 1504, 651–654 (2012)
https://doi.org/10.1063/1.4771779
Second-order nonlinear optical responses of flexible pyridine-pyrimidine foldamers
AIP Conf. Proc. 1504, 559–562 (2012)
https://doi.org/10.1063/1.4771758
Anharmonic vibrational analysis of water at CCSD(T) level: Comparison of traditional and explicitly correlated methods
AIP Conf. Proc. 1504, 611–615 (2012)
https://doi.org/10.1063/1.4771771
The effect of the vibrational contributions to the non-linear optical properties of small and medium size molecules
AIP Conf. Proc. 1504, 616–626 (2012)
https://doi.org/10.1063/1.4771772
Polarizability and charge density distribution in crystalline urea
AIP Conf. Proc. 1504, 635–638 (2012)
https://doi.org/10.1063/1.4771775
Implementation of a vector potential method in an ab initio Hartree-Fock code
AIP Conf. Proc. 1504, 627–630 (2012)
https://doi.org/10.1063/1.4771773
Nonlinear optical properties and large amplitude anharmonic vibrational motions
AIP Conf. Proc. 1504, 607–610 (2012)
https://doi.org/10.1063/1.4771770
Band structure of polymer extracted from oligomer calculations by elongation method and its applications to nanosystems
AIP Conf. Proc. 1504, 563–566 (2012)
https://doi.org/10.1063/1.4771759
Linear and nonlinear second order susceptibilities of molecular crystals
AIP Conf. Proc. 1504, 631–634 (2012)
https://doi.org/10.1063/1.4771774
Determining the size dependence of structural properties of clusters
AIP Conf. Proc. 1504, 573–577 (2012)
https://doi.org/10.1063/1.4771761
Generalized Van Vleck perturbation theory study of chlorine monoxide
AIP Conf. Proc. 1504, 582–585 (2012)
https://doi.org/10.1063/1.4771763
Theoretical model for infrared spectra of hydrogen- bonded 2,4-dithiouracil crystal
AIP Conf. Proc. 1504, 548–554 (2012)
https://doi.org/10.1063/1.4771756
A quantum chemical approach to the molecular conductance problem
AIP Conf. Proc. 1504, 590–592 (2012)
https://doi.org/10.1063/1.4771765
Efficient algorithm for computing orbital energies within elongation method
AIP Conf. Proc. 1504, 544–547 (2012)
https://doi.org/10.1063/1.4771755
On the reliability of the maximum hardness and minimum polarizability principles in nontotally symmetric vibrations
AIP Conf. Proc. 1504, 578–581 (2012)
https://doi.org/10.1063/1.4771762
SESSION 7
Coronene-transition metal complex: View from quantum chemistry and statistical mechanics
AIP Conf. Proc. 1504, 887–890 (2012)
https://doi.org/10.1063/1.4771837
Locality and nonlocality of electronic structures of molecular systems: Toward QM/MM and QM/QM approaches
Shusuke Yamanaka; Yasushige Yonezawa; Kazuto Nakata; Satomichi Nishihara; Mitsutaka Okumura; Toshikazu Takada; Kizashi Yamaguchi; Haruki Nakamura
AIP Conf. Proc. 1504, 916–919 (2012)
https://doi.org/10.1063/1.4771844
Electron donor solvent effects on the (Hyper) polarizabilities of a solute presenting singlet diradical character
Hideaki Takahashi; Kazuki Kubota; Hitoshi Fukui; Sean Bonness; Kyohei Yoneda; Ryohei Kishi; Takashi Kubo; Kenji Kamada; Koji Ohta; Benoı̂t Champagne; Edith Botek; Masayoshi Nakano
AIP Conf. Proc. 1504, 899–902 (2012)
https://doi.org/10.1063/1.4771840
Vibrational frequency without spin contamination error - Approximately spin projected force constant -
AIP Conf. Proc. 1504, 879–882 (2012)
https://doi.org/10.1063/1.4771835
Electronic transport of graphene nanoribbons: Effect of edges and geometry
AIP Conf. Proc. 1504, 907–911 (2012)
https://doi.org/10.1063/1.4771842
Broken-symmetry MO-CI quantum master equation approach to exciton dynamics in open-shell singlet systems
AIP Conf. Proc. 1504, 875–878 (2012)
https://doi.org/10.1063/1.4771834
Electronic structure and optical properties of conjugated molecules: SAC-CI study
AIP Conf. Proc. 1504, 848–851 (2012)
https://doi.org/10.1063/1.4771827
Theoretical aspects on the evaluation and interpretation of the third-order nonlinear optical properties of diradical compounds
Benoı̂t Champagne; Edith Botek; Akihiro Shimizu; Takashi Kubo; Kenji Kamada; Koji Ohta; Ryohei Kishi; Hitoshi Fukui; Hideaki Takahashi; Masayoshi Nakano
AIP Conf. Proc. 1504, 844–847 (2012)
https://doi.org/10.1063/1.4771826
Second hyperpolarizabilities of singlet diradical compounds and their radical ions
AIP Conf. Proc. 1504, 852–855 (2012)
https://doi.org/10.1063/1.4771828
Quantum-chemical analysis of paramagnetic NMR shifts of iron-bound cyanide ions in heme-protein environments
AIP Conf. Proc. 1504, 912–915 (2012)
https://doi.org/10.1063/1.4771843
Synthesis and electronic structure of bisanthene: A small molecular-sized graphene with zigzag edges
AIP Conf. Proc. 1504, 863–866 (2012)
https://doi.org/10.1063/1.4771831
Multi-paradigm simulation at nanoscale: Methodology and application to functional carbon material
AIP Conf. Proc. 1504, 895–898 (2012)
https://doi.org/10.1063/1.4771839
Electron spin resonance spectra of nitroxyl radicals
AIP Conf. Proc. 1504, 841–843 (2012)
https://doi.org/10.1063/1.4771825
-classification of localization properties in graphene
AIP Conf. Proc. 1504, 871–874 (2012)
https://doi.org/10.1063/1.4771833
Singlet open-shell character of conjugated Kekulé molecules
Takashi Kubo; Mitsuya Aoba; Akihiro Shimizu; Yasukazu Hirao; Kozo Matsumoto; Hiroyuki Kurata; Masayoshi Nakano
AIP Conf. Proc. 1504, 883–886 (2012)
https://doi.org/10.1063/1.4771836
SESSION 1
Rovibrational and tunneling states of the benzene dimer; an ab initio study
Ad van der Avoird; Rob van Harrevelt; Claude Leforestier; Rafał Podeszwa; Krzysztof Szalewicz; P. R. Bunker; Gert von Helden; Melanie Schnell; Gerard Meijer
AIP Conf. Proc. 1504, 512–515 (2012)
https://doi.org/10.1063/1.4771752
Rotation-vibration energy level cluster formation in three- and four-atomic molecules
AIP Conf. Proc. 1504, 491–494 (2012)
https://doi.org/10.1063/1.4771747
Infrared spectroscopic and ab-initio studies of the benzene dimer
AIP Conf. Proc. 1504, 487–490 (2012)
https://doi.org/10.1063/1.4771746
The Jahn-Teller effect and spin-orbit coupling in alkali trimers: Spectroscopic experiments and ab initio calculations
AIP Conf. Proc. 1504, 483–486 (2012)
https://doi.org/10.1063/1.4771745
Testing the time-invariance of fundamental constants using cold and not-so-cold molecules
AIP Conf. Proc. 1504, 454–457 (2012)
https://doi.org/10.1063/1.4771739
Fully relativistic calculations of NMR and EPR parameters in the framework of the matrix Dirac-Kohn-Sham equation
AIP Conf. Proc. 1504, 499–502 (2012)
https://doi.org/10.1063/1.4771749
Determination of the ionization and dissociation energies of and
AIP Conf. Proc. 1504, 495–498 (2012)
https://doi.org/10.1063/1.4771748
SESSION 5
An alternative for carbon dioxide emission mitigation: In situ methane hydrate conversion
AIP Conf. Proc. 1504, 772–775 (2012)
https://doi.org/10.1063/1.4771807
Molecular dynamics studies of water deposition on hematite surfaces
AIP Conf. Proc. 1504, 780–783 (2012)
https://doi.org/10.1063/1.4771809
Properties of aging clusters grown in supercritical water investigated by molecular dynamics simulations
AIP Conf. Proc. 1504, 759–771 (2012)
https://doi.org/10.1063/1.4771806
Modeling trapping mechanism for PCB adsorption on activated carbon
AIP Conf. Proc. 1504, 755–758 (2012)
https://doi.org/10.1063/1.4771805
Molecular dynamics simulations of methane hydrate pre-nucleation phenomena and the effect of PVCap kinetic inhibitor
AIP Conf. Proc. 1504, 776–779 (2012)
https://doi.org/10.1063/1.4771808
SESSION 12
Vibrational spectra and anharmonic effects in crystals studied by molecular dynamics simulation
AIP Conf. Proc. 1504, 1150–1153 (2012)
https://doi.org/10.1063/1.4772130
Aromaticity variation in BN substituted triphenylene: A theoretical study
AIP Conf. Proc. 1504, 1223–1226 (2012)
https://doi.org/10.1063/1.4772148
A neural network approach for detection of damage in a vibrating beam
AIP Conf. Proc. 1504, 1200–1204 (2012)
https://doi.org/10.1063/1.4772143
Non-linear thermal analysis of the efficiency of light concrete big-holed bricks by FEM
AIP Conf. Proc. 1504, 1178–1181 (2012)
https://doi.org/10.1063/1.4772137
Analysis of three dimensional textures through use of photometric stereo, co-occurrence matrices and neural networks
AIP Conf. Proc. 1504, 1205–1209 (2012)
https://doi.org/10.1063/1.4772144
Finite element solutions of nanophotonics devices
AIP Conf. Proc. 1504, 1283–1286 (2012)
https://doi.org/10.1063/1.4772164
Calculations of μ− wave functions in muonic atoms using a genetic algorithm
AIP Conf. Proc. 1504, 1253–1256 (2012)
https://doi.org/10.1063/1.4772157
Alignment, segmentation and 3-D reconstruction of serial sections based on automated algorithm
AIP Conf. Proc. 1504, 1287–1292 (2012)
https://doi.org/10.1063/1.4772165
Non-linear analysis and calculation of the performance of a shelving protection system by FEM
AIP Conf. Proc. 1504, 1231–1234 (2012)
https://doi.org/10.1063/1.4772150
Characterization of forest fires in the Mediterranean area
AIP Conf. Proc. 1504, 1218–1222 (2012)
https://doi.org/10.1063/1.4772147
A multi-threaded and distributed framework for pedestrian simulation analysis
AIP Conf. Proc. 1504, 1154–1157 (2012)
https://doi.org/10.1063/1.4772131
Detection of broken rotor bars in induction machines: An approach using wavelet packets in MCSA
AIP Conf. Proc. 1504, 1192–1195 (2012)
https://doi.org/10.1063/1.4772141
Computational aspects of crack growth in sandwich plates from reinforced concrete and foam
AIP Conf. Proc. 1504, 1227–1230 (2012)
https://doi.org/10.1063/1.4772149
Presenting numerical mathematical formulas to design composite steel shear walls
AIP Conf. Proc. 1504, 1301–1305 (2012)
https://doi.org/10.1063/1.4772168
Modeling of delamination propagation in composite laminated beam structures
AIP Conf. Proc. 1504, 1146–1149 (2012)
https://doi.org/10.1063/1.4772129
Heterogeneous domain decomposition of surface and porous media flow
AIP Conf. Proc. 1504, 1138–1141 (2012)
https://doi.org/10.1063/1.4772127
High performance implementations for computing the maximal Lyapunov exponent on distributed memory architectures
AIP Conf. Proc. 1504, 1214–1217 (2012)
https://doi.org/10.1063/1.4772146
Analysis of errors in MLPG methods
AIP Conf. Proc. 1504, 1243–1246 (2012)
https://doi.org/10.1063/1.4772153
A new method for DtN maps of a differential equation with constant coefficients
AIP Conf. Proc. 1504, 1314–1317 (2012)
https://doi.org/10.1063/1.4772171
Relative production yields in homologous metallofullerene series: Computations for X@C74 and Z@C82 endohedrals
AIP Conf. Proc. 1504, 1162–1165 (2012)
https://doi.org/10.1063/1.4772133
Density functional theory orbital energies for predicting ionization energies
AIP Conf. Proc. 1504, 1257–1260 (2012)
https://doi.org/10.1063/1.4772158
Parabolic problems with parameters arising in evolution model for phytromediation
AIP Conf. Proc. 1504, 1265–1268 (2012)
https://doi.org/10.1063/1.4772160
Reactions of parylenes with double bonds: An ab initio study
AIP Conf. Proc. 1504, 1249–1252 (2012)
https://doi.org/10.1063/1.4772156
Grand-canonical Monte Carlo simulation study of polyelectrolyte diode
AIP Conf. Proc. 1504, 1239–1242 (2012)
https://doi.org/10.1063/1.4772152
Molecular dynamics simulation of polymerization of p-xylylene
AIP Conf. Proc. 1504, 1142–1145 (2012)
https://doi.org/10.1063/1.4772128
A neural network model for olfactory glomerular activity prediction
AIP Conf. Proc. 1504, 1261–1264 (2012)
https://doi.org/10.1063/1.4772159
A new approach of watermarking technique by means multichannel wavelet functions
AIP Conf. Proc. 1504, 1279–1282 (2012)
https://doi.org/10.1063/1.4772163
Pattern oriented design of cluster running object medical information systems
AIP Conf. Proc. 1504, 1248 (2012)
https://doi.org/10.1063/1.4772155
MAST solution of irrotational flow problems in 2D domains with strongly unstructured triangular meshes
AIP Conf. Proc. 1504, 1327–1332 (2012)
https://doi.org/10.1063/1.4772175
Revealing effects of dynamic characteristics in process monitoring and their influences on quality prediction
AIP Conf. Proc. 1504, 1306–1309 (2012)
https://doi.org/10.1063/1.4772169