| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of the C+HNC, N+C2H, H+C2N and H+CNC reactions
|
Loison, J.C.
|
|
2015
|
635 |
C |
p. 174-179
6 p.
|
artikel
|
| 2 |
Accurate non-covalent interaction energies via an efficient MP2 scaling procedure
|
Fabiano, E.
|
|
2015
|
635 |
C |
p. 262-267
6 p.
|
artikel
|
| 3 |
A comparison of Raman and photoluminescence spectra for the assessment of single-wall carbon nanotube sample quality
|
Kastner, Matthias
|
|
2015
|
635 |
C |
p. 245-249
5 p.
|
artikel
|
| 4 |
A constraint relationship between hardness and deformation of atomic particles
|
Zeng, Weicheng
|
|
2015
|
635 |
C |
p. 107-110
4 p.
|
artikel
|
| 5 |
Adsorption of CO2 and O2 on SiC nanosheet: Density functional theory study
|
Shi, Changmin
|
|
2015
|
635 |
C |
p. 23-28
6 p.
|
artikel
|
| 6 |
Analysis of a two dimensional molecular Berry phase system
|
Englman, R.
|
|
2015
|
635 |
C |
p. 224-227
4 p.
|
artikel
|
| 7 |
An energy decomposition analysis study for intramolecular non-covalent interaction
|
Su, Peifeng
|
|
2015
|
635 |
C |
p. 250-256
7 p.
|
artikel
|
| 8 |
A novel processing of carbon nanotubes grown on molecular sieve coated porous ceramics
|
Mazumder, Sangram
|
|
2015
|
635 |
C |
p. 334-338
5 p.
|
artikel
|
| 9 |
A quantum chemical study of novel carbon structures: Prism carbon tubes
|
Ohno, Koichi
|
|
2015
|
635 |
C |
p. 180-184
5 p.
|
artikel
|
| 10 |
A statistical study of heterogeneous nucleation of ice by molecular dynamics
|
Bermúdez di Lorenzo, Aleida J.
|
|
2015
|
635 |
C |
p. 45-49
5 p.
|
artikel
|
| 11 |
Atomic electronegativities in molecules
|
Tognetti, Vincent
|
|
2015
|
635 |
C |
p. 111-115
5 p.
|
artikel
|
| 12 |
Carbon nanotubes decorated by mesoporous cobalt oxide as electrode material for lithium-ion batteries
|
Wenelska, K.
|
|
2015
|
635 |
C |
p. 185-189
5 p.
|
artikel
|
| 13 |
Choosing a density functional for static molecular polarizabilities
|
Wu, Taozhe
|
|
2015
|
635 |
C |
p. 257-261
5 p.
|
artikel
|
| 14 |
Collisional energy transfer in polyatomic molecules at high temperatures: Master equation analysis of vibrational relaxation of shock-heated alkanes
|
Matsugi, Akira
|
|
2015
|
635 |
C |
p. 295-300
6 p.
|
artikel
|
| 15 |
Contents
|
|
|
2015
|
635 |
C |
p. iii-xix
nvt p.
|
artikel
|
| 16 |
Corrigendum to ‘‘The effective temperature in microcanonical rate constants” [Chem. Phys. Lett. 620 (2015) 43–45]
|
Hansen, K.
|
|
2015
|
635 |
C |
p. 360-
1 p.
|
artikel
|
| 17 |
DFT/TDDFT investigation on the electronic structures and photophysical properties of phosphorescent platinum(II) complexes with triarylboron/triarylnitrogen-functionalized N-heterocyclic carbene chelate ligands
|
Shang, Xiaohong
|
|
2015
|
635 |
C |
p. 217-223
7 p.
|
artikel
|
| 18 |
Editorial Board
|
|
|
2015
|
635 |
C |
p. IFC-
1 p.
|
artikel
|
| 19 |
Effect of interphase percolation on mechanical behavior of nanoparticle-reinforced polymer nanocomposite with filler agglomeration: A multiscale approach
|
Shin, Hyunseong
|
|
2015
|
635 |
C |
p. 80-85
6 p.
|
artikel
|
| 20 |
Effect of Sn doping on properties of transparent ZnO thin films prepared by thermal evaporation technique
|
Sheeba, N.H.
|
|
2015
|
635 |
C |
p. 290-294
5 p.
|
artikel
|
| 21 |
Effects of inherent rf field inhomogeneity on heteronuclear decoupling in solid-state NMR
|
Purusottam, Rudra N.
|
|
2015
|
635 |
C |
p. 157-162
6 p.
|
artikel
|
| 22 |
Electron wavepacket approaches to non-adiabatic transition processes in the internal rotational motion of H2CNH2 + – Charge oscillation due to electronic coherence
|
Kunisada, Tomotaka
|
|
2015
|
635 |
C |
p. 345-349
5 p.
|
artikel
|
| 23 |
Elementary isotope effects – Sensitivity to potential energy shape
|
Buchowiecki, Marcin
|
|
2015
|
635 |
C |
p. 196-200
5 p.
|
artikel
|
| 24 |
Enhancing photoluminescence of trion in single-layer MoS2 using p-type aromatic molecules
|
Su, Weitao
|
|
2015
|
635 |
C |
p. 40-44
5 p.
|
artikel
|
| 25 |
Evidence for a precursor adcomplex during the metalation of 2HTPP with iron on Ag(100)
|
Röckert, Michael
|
|
2015
|
635 |
C |
p. 60-62
3 p.
|
artikel
|
| 26 |
Experimental and theoretical study on cation-π interaction of the univalent silver cation with [7]helicene in the gas phase and in the solid state
|
Makrlík, Emanuel
|
|
2015
|
635 |
C |
p. 355-359
5 p.
|
artikel
|
| 27 |
Exploring NH (X3Σ−)+D (2S)→N (4S)+HD (X1Σg +) reaction with time-dependent wave packet method
|
Zang, Kai Lu
|
|
2015
|
635 |
C |
p. 273-277
5 p.
|
artikel
|
| 28 |
Extension of the fragment molecular orbital method to treat large open-shell systems in solution
|
Nakata, Hiroya
|
|
2015
|
635 |
C |
p. 86-92
7 p.
|
artikel
|
| 29 |
Formation of randomly distributed nano-tubes, -rods and -plates of n-type and p-type bismuth telluride via molecular legation
|
Ram, Jasa
|
|
2015
|
635 |
C |
p. 29-34
6 p.
|
artikel
|
| 30 |
Ground and excited states of [Be–Xe]+: A multireference configuration interaction study
|
Niu, Xianghong
|
|
2015
|
635 |
C |
p. 63-68
6 p.
|
artikel
|
| 31 |
Hydrogen bonds and asymmetrical heat diffusion in α-helices. A computational analysis
|
Miño-Galaz, German A.
|
|
2015
|
635 |
C |
p. 16-22
7 p.
|
artikel
|
| 32 |
Hydronium and hydroxide at the air–water interface with a continuum solvent model
|
Duignan, Timothy T.
|
|
2015
|
635 |
C |
p. 1-12
12 p.
|
artikel
|
| 33 |
Imaging detection of spin-polarized hydrogen atoms
|
Broderick, Bernadette M.
|
|
2015
|
635 |
C |
p. 350-354
5 p.
|
artikel
|
| 34 |
Improving DIIS convergence for metallic systems using Gaussian basis set
|
Sulzer, David
|
|
2015
|
635 |
C |
p. 201-204
4 p.
|
artikel
|
| 35 |
Improving spectral resolution in biological solid-state NMR using phase-alternated rCW heteronuclear decoupling
|
Equbal, Asif
|
|
2015
|
635 |
C |
p. 339-344
6 p.
|
artikel
|
| 36 |
Interfacial and wetting properties of poly(3-hexylthiophene)–water systems
|
Yimer, Yeneneh Y.
|
|
2015
|
635 |
C |
p. 139-145
7 p.
|
artikel
|
| 37 |
Interference effects in the electron and positron scattering from molecules at intermediate and high energies
|
Blanco, Francisco
|
|
2015
|
635 |
C |
p. 321-327
7 p.
|
artikel
|
| 38 |
Jensen–Shannon and Kullback–Leibler divergences as quantifiers of relativistic effects in neutral atoms
|
Martín, A.L.
|
|
2015
|
635 |
C |
p. 75-79
5 p.
|
artikel
|
| 39 |
Magnetic properties of LiFePO4 compound: A Monte Carlo study
|
Masrour, R.
|
|
2015
|
635 |
C |
p. 268-272
5 p.
|
artikel
|
| 40 |
Making a happy match between orbital-free density functional theory and information energy density
|
Alipour, Mojtaba
|
|
2015
|
635 |
C |
p. 210-212
3 p.
|
artikel
|
| 41 |
Mechanical behavior of nanoporous Au with fine ligaments
|
Pia, Giorgio
|
|
2015
|
635 |
C |
p. 35-39
5 p.
|
artikel
|
| 42 |
Molecular interactions in the microsolvation of dimethylphosphate
|
Rojas-Valencia, Natalia
|
|
2015
|
635 |
C |
p. 301-305
5 p.
|
artikel
|
| 43 |
Nanomaterial-assisted PCR based on thermal generation from magnetic nanoparticles under high-frequency AC magnetic fields
|
Higashi, Toshiaki
|
|
2015
|
635 |
C |
p. 234-240
7 p.
|
artikel
|
| 44 |
New method for highly accurate calculations of the photodetachment cross-sections of the negatively charged hydrogen ions
|
Frolov, Alexei M.
|
|
2015
|
635 |
C |
p. 312-320
9 p.
|
artikel
|
| 45 |
On Saltiel's isopolarizability approach and its applicability to diphenylpolyenes
|
Catalán, Javier
|
|
2015
|
635 |
C |
p. 56-59
4 p.
|
artikel
|
| 46 |
Optical absorption and applications of the ABO4 (A=Ca, Pb and B=Mo, W) semiconductors
|
Tablero, C.
|
|
2015
|
635 |
C |
p. 190-195
6 p.
|
artikel
|
| 47 |
Optical absorption spectrum of the chromium dimer cation: Measurements by photon-trap and photodissociation spectroscopy
|
Egashira, Kazuhiro
|
|
2015
|
635 |
C |
p. 13-15
3 p.
|
artikel
|
| 48 |
Plasmon-enhanced fluorescence of dyes on silica-coated silver nanoparticles: A single-nanoparticle spectroscopy study
|
Blake-Hedges, Jacquelyn M.
|
|
2015
|
635 |
C |
p. 328-333
6 p.
|
artikel
|
| 49 |
Quenching interaction of BSA with DTAB is dynamic in nature: A spectroscopic insight
|
Das, Nirmal Kumar
|
|
2015
|
635 |
C |
p. 50-55
6 p.
|
artikel
|
| 50 |
Recharge processes of paramagnetic centers during illumination in nitrogen-doped nanocrystalline titanium dioxide
|
Le, N.T.
|
|
2015
|
635 |
C |
p. 241-244
4 p.
|
artikel
|
| 51 |
Replica exchange Hybrid Monte Carlo simulations of the ammonia dodecamer and hexadecamer
|
Venditto, J.G.
|
|
2015
|
635 |
C |
p. 127-133
7 p.
|
artikel
|
| 52 |
Restarted Pulay mixing for efficient and robust acceleration of fixed-point iterations
|
Pratapa, Phanisri P.
|
|
2015
|
635 |
C |
p. 69-74
6 p.
|
artikel
|
| 53 |
Shine blue and blue-green photoluminescence in BaZrO3−δ powders: An Ab-initio analysis of structural deformation
|
Dhahri, Kh.
|
|
2015
|
635 |
C |
p. 228-233
6 p.
|
artikel
|
| 54 |
Simulations of tensile bond rupture in single alkane molecules using reactive interatomic potentials
|
Nouranian, Sasan
|
|
2015
|
635 |
C |
p. 278-284
7 p.
|
artikel
|
| 55 |
Structural and spectral characteristics of neptunyl nitrates NpO2(NO3) n q (n =1–3, q =+1, 0, −1) and the hydrated complexes NpO2(NO3)2(H2O) m (m =1–4)
|
Yin, Yao-Peng
|
|
2015
|
635 |
C |
p. 134-138
5 p.
|
artikel
|
| 56 |
Study of autocatalytic oxidation reaction of silver nanoparticles and the application for nonenzymatic H2O2 assay
|
Meng, Fanyu
|
|
2015
|
635 |
C |
p. 213-216
4 p.
|
artikel
|
| 57 |
Synthesis and optical characterization of pure and nickel doped gallium nitride nanocrystals
|
Kumar, Dinesh
|
|
2015
|
635 |
C |
p. 93-98
6 p.
|
artikel
|
| 58 |
Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities
|
Karne, Anagha S.
|
|
2015
|
635 |
C |
p. 168-173
6 p.
|
artikel
|
| 59 |
The information content of the conditional pair probability
|
Rincón, Luis
|
|
2015
|
635 |
C |
p. 116-119
4 p.
|
artikel
|
| 60 |
The lanthanoid hydration properties beyond the ‘Gadolinium Break’: Dysprosium (III) and holmium (III), an ab initio quantum mechanical molecular dynamics study
|
Tirler, Andreas O.
|
|
2015
|
635 |
C |
p. 120-126
7 p.
|
artikel
|
| 61 |
Theoretical investigations of physical stability, electronic properties and hardness of transition-metal tungsten borides WB x (x =2.5, 3)
|
Feng, ShiQuan
|
|
2015
|
635 |
C |
p. 205-209
5 p.
|
artikel
|
| 62 |
Theoretical study on atmospheric reactions of fluoranthene and pyrene with N2O5/NO3/NO2
|
Wang, Youfeng
|
|
2015
|
635 |
C |
p. 146-151
6 p.
|
artikel
|
| 63 |
The structure of water–methanol mixtures under an electric field: Ab initio molecular dynamics simulations
|
He, Jun
|
|
2015
|
635 |
C |
p. 99-106
8 p.
|
artikel
|
| 64 |
The van der Waals potentials of MgCa, MgSr, MgBa, CaSr, CaBa, and SrBa
|
Wei, L.M.
|
|
2015
|
635 |
C |
p. 285-289
5 p.
|
artikel
|
| 65 |
Two-component relativistic time-dependent density functional theory study on spin-forbidden transitions for metal polypyridyl complexes
|
Imamura, Yutaka
|
|
2015
|
635 |
C |
p. 152-156
5 p.
|
artikel
|
| 66 |
Ultraviolet photodissociation spectroscopy of cold, isolated adenine complexes with a potassium cation
|
Baek, Ji Young
|
|
2015
|
635 |
C |
p. 163-167
5 p.
|
artikel
|
| 67 |
Vertically aligned hexagonal WO3 nanotree electrode for photoelectrochemical water oxidation
|
Nukui, Yuya
|
|
2015
|
635 |
C |
p. 306-311
6 p.
|
artikel
|
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