Chemical Physics Letters
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Overview
publication venue for
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Light induced fluorescence enhancement in MEH-PPV thin films.
735:136753-136753.
2019
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Fluorescence lifetime, dipole orientation and bilayer polymer films.
686:212-217.
2017
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Understanding the liquid–liquid (water–hexane) interface.
685:422-426.
2017
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Predicting optimal finite field strengths for calculating the first and second hyperpolarizabilities using simple molecular descriptors.
682:160-167.
2017
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An explicit approach to conceptual density functional theory descriptors of arbitrary order.
660:307-312.
2016
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Understanding unusual thermal transport behavior in soft materials under mechanical strain – A molecular dynamics study.
626:102-105.
2015
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A quantum informational approach for dissecting chemical reactions.
621:160-164.
2015
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Electron localization-delocalization matrices in the prediction of pKa's and UV-wavelengths of maximum absorbance of p-benzoic acids and the definition of super-atoms in molecules.
612:190-197.
2014
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The conformational sensitivity of iterative stockholder partitioning schemes.
545:138-143.
2012
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Addressing the Coulomb potential singularity in exchange-correlation energy integrals with one-electron and two-electron basis sets.
539-540:163-167.
2012
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Understanding chemical binding using the Berlin function and the reaction force.
539-540:168-171.
2012
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The hydrogen-bridged radical cation [NH2C O⋯H⋯O CHCH3]+ and its dissociation by proton-transport catalysis.
523:20-24.
2012
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Information theoretic properties from the quantum theory of atoms in molecules.
514:379-383.
2011
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The mechanics of charge-shift bonds: A perspective from the electronic stress tensor.
510:18-20.
2011
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Structure of aqueous MgSO4 solution: Dilute to concentrated.
508:38-42.
2011
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Increased order and improved hole mobility in MEH-PPV thin films by removing shortest chains.
505:100-105.
2011
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The covalently bound dimer ion HC N C NH+ and its neutral counterpart.
497:7-11.
2010
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Dynamics of impinging nanoscale jets.
491:177-182.
2010
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Extending the ‘Grochala–Albrecht–Hoffmann approximation’ to the determination of the first excited state potential energy profile of a reaction step.
485:371-375.
2010
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The reaction of the acrylonitrile ion CH2CH−CN+ with HCN: Proton-transport catalysis vs formation of ionized pyrimidine.
482:211-216.
2009
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Chargephilicity and chargephobicity: Two new reactivity indicators for external potential changes from density functional reactivity theory.
480:318-321.
2009
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The quest for the elusive carbodiimide ion HNCNH+ and its generation from ionized cyanamide by proton-transport catalysis.
478:144-149.
2009
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Thermal transport through a fluid–solid interface.
476:267-270.
2009
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The covalently bound HCN dimer ions HCN−NCH+ and HCN−C(N)H+ are stable species in the gas-phase, but the neutral counterparts are not.
473:257-262.
2009
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A high performance grid-based algorithm for computing QTAIM properties.
472:149-152.
2009
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Bond metallicity of materials from real space charge density distributions.
471:174-177.
2009
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The effect of structural changes on ELNES for C60.
470:116-118.
2009
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Molecular simulation of thermal transport across hydrophilic interfaces.
467:110-113.
2008
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The covalently bound HNC dimer ion HN C C NH+ has a kinetically stable neutral counterpart.
462:152-157.
2008
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Temperature dependence of photoluminescence efficiency in doped and blended organic thin films.
458:319-322.
2008
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Does the ion–molecule reaction between HCCH+ and HCN lead to CH2CH–CN+? A computational and experimental study of the reverse process.
450:243-247.
2008
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Solvent mediated enhanced mobility of PPV films cast under the presence of a static electric field.
450:61-64.
2007
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Uniqueness and basis set dependence of iterative Hirshfeld charges.
444:205-208.
2007
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Using reactivity indicators instead of the electron density to describe Coulomb systems.
438:148-152.
2007
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Preferential ion and water intake using charged carbon nanotubes.
434:292-296.
2007
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Comment on ‘Enhancement of carrier mobility in MEH-PPV film prepared under presence of electric field’ by Quanmin Shi [Chem. Phys. Lett. 425 (2006) 353].
432:564-565.
2006
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Using the Kohn–Sham formalism in pair density-functional theories.
415:211-216.
2005
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Electron energy loss spectra of C60 and C70 fullerenes.
404:206-211.
2005
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The isomerization of [H2O–CO]+ and [HC(O)OH]+ into [HO–C–OH]+: proton-transport catalysis by CO.
390:176-180.
2004
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The ionic isomerization [HCOH]+→[CH2O]+: proton-transport catalysis by CO and CO2.
387:204-208.
2004
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Idempotent density matrix derived from a local potential V(r) in terms of HOMO and LUMO properties.
385:231-232.
2004
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Generation of the elusive methyl dioxophosphorane molecule, CH3P(O)2, by delayed dissociation of selected precursors.
368:584-588.
2003
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Density functional molecular computations on protonated serotonin in the gas phase and various solvent media.
365:542-551.
2002
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Single-wall carbon nanotubes synthesis by means of UV laser vaporization.
354:88-92.
2002
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Photophysical properties of dibenzotropylium cation incorporated within acidic ZSM-5 zeolite.
345:409-414.
2001
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The heat of formation of sulfine, CH2SO, revisited: a CBS-QB3 study.
342:447-451.
2001
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Deduction of the conformation of short chain luminescent conjugated polymers from single molecule photophysics.
338:263-268.
2001
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Characterization of iminothiosulfine-type ions [HNCS2]+/− and their neutral counterparts by mass spectrometry and computational chemistry.
332:251-258.
2000
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Inner-shell electron energy-loss spectroscopy of SF6 at very high momentum transfer.
300:676-680.
1999
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P 1s spectroscopy of SPF3: spectral assignments aided by angle-resolved photodissociation.
300:451-459.
1999
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Evidence for electric field-assisted dissociation of the excited singlet state into charge carriers in MEH–PPV.
298:309-314.
1998
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(LS) versus (jj) coupling in P 2p inner-shell excited states of PF3.
265:490-496.
1997
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Does ionized dimethylsulfoxide produce O-protonated sulfine CH2SOH+at threshold? A quantum chemical investigation.
229:495-498.
1994
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Dihydroxycarbene HO-C̈-OH: Its formation in the gas-phase by electron transfer to its radical cation.
224:539-543.
1994
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Zero-kinetic-energy photoelectron spectroscopy of Ar(2p)-excited argon clusters.
223:553-560.
1994
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Experimental evidence for gaseous diaminocarbene H2NCNH2 and its radical cation.
222:129-134.
1994
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O-protonated sulfine CH2=S=OH+. Its generation from ionized dimethylsulfoxide by delayed dissociation.
218:499-503.
1994
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Lifetime measurements with fullerene ions in a heavy-ion storage ring.
217:204-209.
1994
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Slope to intercept ratio of low-field photogeneration efficiency in β-metal-free phthalocyanine.
215:636-640.
1993
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Searching for spontaneous magnetic order in an organic ferromagnet. μSR studies of β-phase p-NPNN.
206:405-408.
1993
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Decay of a chaotic dynamical system.
188:565-571.
1992
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X-ray and neutron scattering studies of the structure of water in a hydrogel.
188:113-118.
1992
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Core-level excitation in argon clusters.
178:558-564.
1991
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Linear and nonlinear spectroscopy at a cesium vapour/dielectric interface using a semiconductor laser.
159:573-579.
1989
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The isomeric ions produced by the gas phase protonation of HNCO and HCNO.
156:251-255.
1989
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The role of hydrogen-bridged radical cations in the dissociation of ionized glycolaldehyde [HOCH2CHO]+•.
156:245-250.
1989
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Reply to “on the interpretation of level-crossing resonance results for the muonated ethyl radical”.
138:613-614.
1987
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Muon level-crossing spectroscopy of organic free radicals.
133:465-470.
1987
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CNH2+: Laboratory generation of a proposed interstellar species.
132:69-71.
1986
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Electrostatic stability and instability of N equal charges in a circle.
123:62-64.
1986
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Isomeric distonic and H-bridged [C2H6O]+ radical cations.
123:409-415.
1986
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Effect of spin—orbit excitation on chemical reactivity: Laser transient absorption spectroscopy of Br(2P12, 2P32 + IBr reactive dynamics.
119:75-80.
1985
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Electric field modulation of charge transfer processes in reaction centers of photosynthetic bacteria.
116:405-410.
1985
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Four isomeric [C, H3, O2]+ ions.
115:437-440.
1985
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Correlation between intramolecular bond lengths and K-shell σ-shape resonances in gas-phase molecules.
110:517-520.
1984
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Isotopic disorder as a limiting factor for the mobility of charge carriers.
110:385-387.
1984
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On the many-center problem for inverse square potentials.
107:409-412.
1984
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Two-electron-one-photon transitions in polycenter systems.
104:226-228.
1984
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Neutral products of ion fragmentations: HCN and HNC identified by collisionally induced dissociative ionization.
102:1-3.
1983
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Time resolved observation of geminate recombination in metal-free phthalocyanine.
100:227-229.
1983
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Photochemistry of benzophenone in micelles. Phosphorescence emission from aromatic ketones in micellar solution.
96:429-432.
1983
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Transient action spectra of Al/x—H2Pc schottky barrier photovoltaic cells.
80:135-138.
1981
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Ionic fragmentation of inner shell excited states of CO 2 and N 2 O.
66:213-217.
1979
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Fluorescence quantum yields and lifetimes of styrene at 298 and 77 K.
63:313-317.
1979
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Calculations of second-order TDHF equations for ammonia.
61:473-476.
1979
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Application of second-order SCF perturbation theory to the solution of time-dependent Hartree—Fock equations.
61:417-420.
1979
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Calculation of frequency-dependent polarizabilities by means of SCF perturbation theory.
61:413-416.
1979
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Electric-field-induced fluorescence quenching in X-metal-free phthalocyanine: a probe of charge carrier photogeneration.
55:177-181.
1978
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Coupled Hartree-Fock calculations of molecular hyperpolarizabilities.
53:568-570.
1978
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The effect of unit cell polarity on CNDO/2 crystal calculations.
52:500-502.
1977
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Isotope effects on intensities in the K-shell excitation spectra of CH4 and CD4 studied by 2.5 keV electron impact.
49:125-128.
1977
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Differential perturbed angular correlation measurements of the electric quadrupole interaction of 181Ta IN K3 HfF7.
46:531-535.
1977
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Picosecond fluorescence spectroscopy with a CW laser and a radio — a simple technique.
45:537-540.
1977
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Raman spectra of tetrathiofulvalene (TTF).
45:419-421.
1977
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Molecular orbital calculations for the HF crystal.
45:44-46.
1977
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Phosphorescence lifetimes of halogen monosubstituted phenylacetylenes.
36:639-642.
1975
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Density of states plots for hydrogen bonded crystals: Results for formamide, formic acid and urea crystals.
28:140-142.
1974
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Fluorescence lifetimes of benzyl and deuterium-substituted benzyl radicals.
28:270-272.
1974
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Molecular orbital studies on ice-II.
27:464-466.
1974
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A symmetry problem in polymer calculations.
25:164-166.
1974
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Calculation of molecular geometries by SCF perturbation theory.
22:447-449.
1973
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The polarization and dipole moment of lattice water in hydrogen bonded crystals.
22:52-55.
1973
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Calculations on the photodissociation of acetone.
13:501-503.
1972
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AB initio calculations for the 3d-exponent of phosphorus and sulphur.
7:105-106.
1970
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Dynamical effects on 181Ta Nuclei in ice.
4:229-230.
1969
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Effect of partial and complete deuteration on the phosphorescence lifetime of phenylacetylene.
4:288-290.
1969
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