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22 January 2015
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Front Matter for Volume 1642
AIP Conf. Proc. 1642, frontmatter (2015)
https://doi.org/10.1063/v1642.frontmatter
INVITED SPEAKERS
First principle calculations of effective exchange integrals: Comparison between SR (BS) and MR computational results
Kizashi Yamaguchi; Satomichi Nishihara; Toru Saito; Shusuke Yamanaka; Yasutaka Kitagawa; Takashi Kawakami; Satoru Yamada; Hiroshi Isobe; Mitsutaka Okumura
AIP Conf. Proc. 1642, 15–29 (2015)
https://doi.org/10.1063/1.4906626
Laser spectroscopic and theoretical studies of the structures and encapsulation motifs of functional molecules
AIP Conf. Proc. 1642, 51–59 (2015)
https://doi.org/10.1063/1.4906630
Approximate spin projected spin-unrestricted density functional theory method: Application to diradical character dependences of second hyperpolarizabilities
Masayoshi Nakano; Takuya Minami; Hitoshi Fukui; Kyohei Yoneda; Yasuteru Shigeta; Ryohei Kishi; Benoı̂t Champagne; Edith Botek
AIP Conf. Proc. 1642, 30–34 (2015)
https://doi.org/10.1063/1.4906627
Metal cluster structures and properties from Born-Oppenheimer molecular dynamics
AIP Conf. Proc. 1642, 45–50 (2015)
https://doi.org/10.1063/1.4906629
A full-configuration-interaction nuclear orbital approach and application for small doped He clusters
AIP Conf. Proc. 1642, 69–80 (2015)
https://doi.org/10.1063/1.4906632
A theoretical study of the non-linear optical properties of a series of Ni-dithiolene derivatives
AIP Conf. Proc. 1642, 102–109 (2015)
https://doi.org/10.1063/1.4906636
Numerical simulation of field enhancement property of surface enhanced Raman spectroscopy active substrates
AIP Conf. Proc. 1642, 110–119 (2015)
https://doi.org/10.1063/1.4906637
CCSD(T) calculations of stabilities and properties of confined systems
AIP Conf. Proc. 1642, 35–44 (2015)
https://doi.org/10.1063/1.4906628
Calculation of hyperpolarizabilities with auxiliary density perturbation theory
AIP Conf. Proc. 1642, 60–68 (2015)
https://doi.org/10.1063/1.4906631
Lowest-energy cage structures of medium-sized clusters with n = 15 − 24
AIP Conf. Proc. 1642, 97–101 (2015)
https://doi.org/10.1063/1.4906635
Traffic signal design and simulation for vulnerable road users safety and bus preemption
AIP Conf. Proc. 1642, 120–129 (2015)
https://doi.org/10.1063/1.4906638
SYMPOSIUM HIGHLIGHTED #1
High-accuracy coupled cluster calculations of atomic properties
AIP Conf. Proc. 1642, 209–212 (2015)
https://doi.org/10.1063/1.4906654
The linear and nonlinear response of infinite periodic systems to static and/or dynamic electric fields. Implementation in CRYSTAL code
Bernard Kirtman; Michael Springborg; Michel Rérat; Mauro Ferrero; Valentina Lacivita; Roberto Orlando; Roberto Dovesi
AIP Conf. Proc. 1642, 193–196 (2015)
https://doi.org/10.1063/1.4906650
Study of molecular vibration by coupled cluster method: Bosonic approach
AIP Conf. Proc. 1642, 227–230 (2015)
https://doi.org/10.1063/1.4906658
Interactions of model biomolecules. Benchmark CC calculations within MOLCAS
AIP Conf. Proc. 1642, 178–181 (2015)
https://doi.org/10.1063/1.4906645
Electronic structure and correlated wave functions of a few electron quantum dots
AIP Conf. Proc. 1642, 185–186 (2015)
https://doi.org/10.1063/1.4906647
Partial triples excitation to the Fock space multi-reference singles and doubles: Dipole moment of doublet radicals
AIP Conf. Proc. 1642, 223–226 (2015)
https://doi.org/10.1063/1.4906657
Preface of the “Symposium on methods in quantum chemistry”: A symposium in honor of Jiří Čížek and Josef Paldus
AIP Conf. Proc. 1642, 169–171 (2015)
https://doi.org/10.1063/1.4906642
Does the Kohn and Sham potential have the symmetry of the external potential?
AIP Conf. Proc. 1642, 187–190 (2015)
https://doi.org/10.1063/1.4906648
Properties of , , and clusters
AIP Conf. Proc. 1642, 218–222 (2015)
https://doi.org/10.1063/1.4906656
Efficient calculation of the perturbational triples contributions in coupled cluster theory
AIP Conf. Proc. 1642, 176–177 (2015)
https://doi.org/10.1063/1.4906644
GENERAL SESSION
Quantum-mechanical simulation of the IR reflectance spectrum of spessartine
AIP Conf. Proc. 1642, 555–558 (2015)
https://doi.org/10.1063/1.4906741
Loading-unloading response of circular GLARE fiber-metal laminates under lateral indentation
AIP Conf. Proc. 1642, 547–550 (2015)
https://doi.org/10.1063/1.4906739
Normal mode analysis of macromolecular systems with the mobile block Hessian method
AIP Conf. Proc. 1642, 559–562 (2015)
https://doi.org/10.1063/1.4906742
High performance techniques for micro channel plate computations in photo multipliers
AIP Conf. Proc. 1642, 551–554 (2015)
https://doi.org/10.1063/1.4906740
SYMPOSIUM #5
Bianthrone at a metal surface: Conductance switching with a bistable molecule made feasible by image charge effects
Victor Geskin; Samuel Lara-Avila; Andrey Danilov; Sergey Kubatkin; Saïd Bouzakraoui; Jérôme Cornil; Thomas Bjo/rnholm
AIP Conf. Proc. 1642, 469–472 (2015)
https://doi.org/10.1063/1.4906722
Static electric field effect on third-order nonlinear optical (NLO) properties of singlet diradical molecules: Toward the realization of an electric field induced open-shell NLO switch
Masayoshi Nakano; Takuya Minami; Hitoshi Fukui; Kyohei Yoneda; Yasuteru Shigeta; Benoı̂t Champagne; Edith Botek; Koji Ohta; Kenji Kamada; Takashi Kubo
AIP Conf. Proc. 1642, 477–480 (2015)
https://doi.org/10.1063/1.4906724
Elucidation of the primary ultrafast steps in photo-switchable systems using chemometric analysis
AIP Conf. Proc. 1642, 497–500 (2015)
https://doi.org/10.1063/1.4906727
Design of molecular switches and sensors based on proton transfer - Theory vs. experiment
AIP Conf. Proc. 1642, 465–468 (2015)
https://doi.org/10.1063/1.4906721
Molecular switches in carbon-rich organometallic compounds: Theoretical aspects
AIP Conf. Proc. 1642, 461–464 (2015)
https://doi.org/10.1063/1.4906720
The role of extended conical intersection seams in photochromic systems
AIP Conf. Proc. 1642, 453–456 (2015)
https://doi.org/10.1063/1.4906718
NEGF-DFT characterization of diarylethene photoswitches: Impact of substituents
AIP Conf. Proc. 1642, 505–508 (2015)
https://doi.org/10.1063/1.4906729
Preface of the symposium molecular switches: When theory meets experiment
AIP Conf. Proc. 1642, 448 (2015)
https://doi.org/10.1063/1.4906716
SYMPOSIUM #1
DFT studies of all fluorothiophenes and their cations as candidate monomers for conductive polymers
AIP Conf. Proc. 1642, 264–268 (2015)
https://doi.org/10.1063/1.4906668
Keto-enol tautomerism in estrogen hormone. A theoretical study
AIP Conf. Proc. 1642, 261–263 (2015)
https://doi.org/10.1063/1.4906667
Quantum-chemical calculations of the metallofullerene yields in the , , and series
AIP Conf. Proc. 1642, 269–272 (2015)
https://doi.org/10.1063/1.4906669
Theoretical study of IR and photoelectron spectra of small gallium-arsenide clusters
AIP Conf. Proc. 1642, 257–260 (2015)
https://doi.org/10.1063/1.4906666
SYMPOSIUM #6
Developing density functional theory for Bose-Einstein condensates. The case of chemical bonding
AIP Conf. Proc. 1642, 539–542 (2015)
https://doi.org/10.1063/1.4906737
Theoretical investigation of polarization effects in solution: Importance of solvent collective motions
AIP Conf. Proc. 1642, 518–521 (2015)
https://doi.org/10.1063/1.4906732
Structure-property correlation study through sum-over-state approach
AIP Conf. Proc. 1642, 526–529 (2015)
https://doi.org/10.1063/1.4906734
Prediction of first hyperpolarizability of fluorescent proteins
Evelien De Meulenaere; Marc de Wergifosse; Edith Botek; Jos Vanderleyden; Benoı̂t Champagne; Koen Clays
AIP Conf. Proc. 1642, 522–525 (2015)
https://doi.org/10.1063/1.4906733
Multipolar second harmonic generation from metallic nanoparticles
AIP Conf. Proc. 1642, 509–513 (2015)
https://doi.org/10.1063/1.4906730
Intermolecular dynamics in liquids studied by a third order nonlinear spectroscopy
AIP Conf. Proc. 1642, 543–546 (2015)
https://doi.org/10.1063/1.4906738
Design and synthesis of NLO efficient organometallic molecules
AIP Conf. Proc. 1642, 514–517 (2015)
https://doi.org/10.1063/1.4906731
SYMPOSIUM #3
Laboratory study of isocyanic acid ions: Rotational spectroscopy of , , and
AIP Conf. Proc. 1642, 358–361 (2015)
https://doi.org/10.1063/1.4906693
Herschel/HIFI line surveys: Discovery of interstellar chloronium ()
AIP Conf. Proc. 1642, 346–349 (2015)
https://doi.org/10.1063/1.4906690
Probing cosmic-ray acceleration and propagation with observations
AIP Conf. Proc. 1642, 370–372 (2015)
https://doi.org/10.1063/1.4906696
The ortho:para ratio of in laboratory and astrophysical plasmas
AIP Conf. Proc. 1642, 380–383 (2015)
https://doi.org/10.1063/1.4906699
The chemistry of interstellar : Beyond the galaxy
AIP Conf. Proc. 1642, 338–341 (2015)
https://doi.org/10.1063/1.4906688
Gas in the CMZ toward the Galactic nucleus studied by and CO spectra
AIP Conf. Proc. 1642, 377–379 (2015)
https://doi.org/10.1063/1.4906698
High-resolution spectroscopy of jet-cooled : Progress
AIP Conf. Proc. 1642, 332–335 (2015)
https://doi.org/10.1063/1.4906686
and in the diffuse interstellar medium: Tracers of turbulent dissipation
AIP Conf. Proc. 1642, 321–324 (2015)
https://doi.org/10.1063/1.4906683
The chemistry of molecular anions in circumstellar sources
AIP Conf. Proc. 1642, 362–365 (2015)
https://doi.org/10.1063/1.4906694
in the Central Molecular Zone of the Galactic center: Revelation of a new category of gas
AIP Conf. Proc. 1642, 373–376 (2015)
https://doi.org/10.1063/1.4906697
Early negative ion studies related to and recent ion spectroscopy
AIP Conf. Proc. 1642, 350–353 (2015)
https://doi.org/10.1063/1.4906691
Laser-cooled atomic ions as probes of molecular ions
Kenneth R. Brown; C. Ricardo Viteri; Craig R. Clark; James E. Goeders; Ncamiso B. Khanyile; Grahame D. Vittorini
AIP Conf. Proc. 1642, 392–395 (2015)
https://doi.org/10.1063/1.4906702
Submillimeter laboratory identification of and
AIP Conf. Proc. 1642, 317–320 (2015)
https://doi.org/10.1063/1.4906682
Could the ion exist in interstellar medium?
AIP Conf. Proc. 1642, 366–369 (2015)
https://doi.org/10.1063/1.4906695
Renner-Teller modelling of recent experimental spectra of
AIP Conf. Proc. 1642, 409–412 (2015)
https://doi.org/10.1063/1.4906706
Electronic spectra of astrophysically interesting cations
AIP Conf. Proc. 1642, 314–316 (2015)
https://doi.org/10.1063/1.4906681
Mid-IR laser action in the Rydberg molecule and some possible astrophysical implications
AIP Conf. Proc. 1642, 413–415 (2015)
https://doi.org/10.1063/1.4906707
Computing vibrational and ro-vibrational spectra of
AIP Conf. Proc. 1642, 336–337 (2015)
https://doi.org/10.1063/1.4906687
Molecular cations , and in translucent interstellar clouds
AIP Conf. Proc. 1642, 328–331 (2015)
https://doi.org/10.1063/1.4906685
SYMPOSIUM #4
A dynamic model for the optimization of oscillatory low grade heat engines
AIP Conf. Proc. 1642, 417–420 (2015)
https://doi.org/10.1063/1.4906709
The effect of urban design parameters on the local microclimate
AIP Conf. Proc. 1642, 429–432 (2015)
https://doi.org/10.1063/1.4906712
Surfactant enhanced spreading of liquid drops on solid surfaces
AIP Conf. Proc. 1642, 425–428 (2015)
https://doi.org/10.1063/1.4906711
A novel percussion type droplet-on-demand generator
AIP Conf. Proc. 1642, 441–444 (2015)
https://doi.org/10.1063/1.4906714
SYMPOSIUM #2
New risk metrics and mathematical tools for risk analysis: Current and future challenges
AIP Conf. Proc. 1642, 310–313 (2015)
https://doi.org/10.1063/1.4906680
Modelling deformation and fracture in confectionery wafers
AIP Conf. Proc. 1642, 289–292 (2015)
https://doi.org/10.1063/1.4906675
Measuring and modelling the structure of chocolate
AIP Conf. Proc. 1642, 274–277 (2015)
https://doi.org/10.1063/1.4906671
Adaptive response of bacteria: Multiple hurdles, cross-tolerance and tools to illustrate underlying mechanisms
AIP Conf. Proc. 1642, 282–284 (2015)
https://doi.org/10.1063/1.4906673
Simulation of phenomena occurring during digestion of foods
AIP Conf. Proc. 1642, 301–304 (2015)
https://doi.org/10.1063/1.4906678
Modeling structure-sensory texture relations in semi-hard cheese
AIP Conf. Proc. 1642, 297–300 (2015)
https://doi.org/10.1063/1.4906677
Preface of the “Symposium on use of computational methods in food technology”
AIP Conf. Proc. 1642, 273 (2015)
https://doi.org/10.1063/1.4906670
Inkjet- and flextrail-printing of silicon polymer-based inks for local passivating contacts
Zohreh Kiaee, Andreas Lösel, et al.
Effect of coupling agent type on the self-cleaning and anti-reflective behaviour of advance nanocoating for PV panels application
Taha Tareq Mohammed, Hadia Kadhim Judran, et al.
Design of a 100 MW solar power plant on wetland in Bangladesh
Apu Kowsar, Sumon Chandra Debnath, et al.