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Light induced fluorescence enhancement in MEH-PPV thin films. 735:136753-136753. 2019
Fluorescence lifetime, dipole orientation and bilayer polymer films. 686:212-217. 2017
Understanding the liquid–liquid (water–hexane) interface. 685:422-426. 2017
Predicting optimal finite field strengths for calculating the first and second hyperpolarizabilities using simple molecular descriptors. 682:160-167. 2017
An explicit approach to conceptual density functional theory descriptors of arbitrary order. 660:307-312. 2016
Understanding unusual thermal transport behavior in soft materials under mechanical strain – A molecular dynamics study. 626:102-105. 2015
A quantum informational approach for dissecting chemical reactions. 621:160-164. 2015
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
The conformational sensitivity of iterative stockholder partitioning schemes. 545:138-143. 2012
Addressing the Coulomb potential singularity in exchange-correlation energy integrals with one-electron and two-electron basis sets. 539-540:163-167. 2012
Understanding chemical binding using the Berlin function and the reaction force. 539-540:168-171. 2012
The hydrogen-bridged radical cation [NH2C O⋯H⋯O CHCH3]+ and its dissociation by proton-transport catalysis. 523:20-24. 2012
Information theoretic properties from the quantum theory of atoms in molecules. 514:379-383. 2011
The mechanics of charge-shift bonds: A perspective from the electronic stress tensor. 510:18-20. 2011
Structure of aqueous MgSO4 solution: Dilute to concentrated. 508:38-42. 2011
Increased order and improved hole mobility in MEH-PPV thin films by removing shortest chains. 505:100-105. 2011
The covalently bound dimer ion HC N C NH+ and its neutral counterpart. 497:7-11. 2010
Dynamics of impinging nanoscale jets. 491:177-182. 2010
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
The reaction of the acrylonitrile ion CH2CH−CN+ with HCN: Proton-transport catalysis vs formation of ionized pyrimidine. 482:211-216. 2009
Chargephilicity and chargephobicity: Two new reactivity indicators for external potential changes from density functional reactivity theory. 480:318-321. 2009
The quest for the elusive carbodiimide ion HNCNH+ and its generation from ionized cyanamide by proton-transport catalysis. 478:144-149. 2009
Thermal transport through a fluid–solid interface. 476:267-270. 2009
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
A high performance grid-based algorithm for computing QTAIM properties. 472:149-152. 2009
Bond metallicity of materials from real space charge density distributions. 471:174-177. 2009
The effect of structural changes on ELNES for C60. 470:116-118. 2009
Molecular simulation of thermal transport across hydrophilic interfaces. 467:110-113. 2008
The covalently bound HNC dimer ion HN C C NH+ has a kinetically stable neutral counterpart. 462:152-157. 2008
Temperature dependence of photoluminescence efficiency in doped and blended organic thin films. 458:319-322. 2008
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
Solvent mediated enhanced mobility of PPV films cast under the presence of a static electric field. 450:61-64. 2007
Uniqueness and basis set dependence of iterative Hirshfeld charges. 444:205-208. 2007
Using reactivity indicators instead of the electron density to describe Coulomb systems. 438:148-152. 2007
Preferential ion and water intake using charged carbon nanotubes. 434:292-296. 2007
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
Using the Kohn–Sham formalism in pair density-functional theories. 415:211-216. 2005
Electron energy loss spectra of C60 and C70 fullerenes. 404:206-211. 2005
The isomerization of [H2O–CO]+ and [HC(O)OH]+ into [HO–C–OH]+: proton-transport catalysis by CO. 390:176-180. 2004
The ionic isomerization [HCOH]+→[CH2O]+: proton-transport catalysis by CO and CO2. 387:204-208. 2004
Idempotent density matrix derived from a local potential V(r) in terms of HOMO and LUMO properties. 385:231-232. 2004
Generation of the elusive methyl dioxophosphorane molecule, CH3P(O)2, by delayed dissociation of selected precursors. 368:584-588. 2003
Density functional molecular computations on protonated serotonin in the gas phase and various solvent media. 365:542-551. 2002
Single-wall carbon nanotubes synthesis by means of UV laser vaporization. 354:88-92. 2002
Photophysical properties of dibenzotropylium cation incorporated within acidic ZSM-5 zeolite. 345:409-414. 2001
The heat of formation of sulfine, CH2SO, revisited: a CBS-QB3 study. 342:447-451. 2001
Deduction of the conformation of short chain luminescent conjugated polymers from single molecule photophysics. 338:263-268. 2001
Characterization of iminothiosulfine-type ions [HNCS2]+/− and their neutral counterparts by mass spectrometry and computational chemistry. 332:251-258. 2000
Growth mechanism of C28 (Td) fullerene: energetics and transition-state structures analysis. 313:437-444. 1999
Inner-shell electron energy-loss spectroscopy of SF6 at very high momentum transfer. 300:676-680. 1999
P 1s spectroscopy of SPF3: spectral assignments aided by angle-resolved photodissociation. 300:451-459. 1999
Evidence for electric field-assisted dissociation of the excited singlet state into charge carriers in MEH–PPV. 298:309-314. 1998
(LS) versus (jj) coupling in P 2p inner-shell excited states of PF3. 265:490-496. 1997
Does ionized dimethylsulfoxide produce O-protonated sulfine CH2SOH+at threshold? A quantum chemical investigation. 229:495-498. 1994
Dihydroxycarbene HO-C̈-OH: Its formation in the gas-phase by electron transfer to its radical cation. 224:539-543. 1994
Zero-kinetic-energy photoelectron spectroscopy of Ar(2p)-excited argon clusters. 223:553-560. 1994
Experimental evidence for gaseous diaminocarbene H2NCNH2 and its radical cation. 222:129-134. 1994
O-protonated sulfine CH2=S=OH+. Its generation from ionized dimethylsulfoxide by delayed dissociation. 218:499-503. 1994
Lifetime measurements with fullerene ions in a heavy-ion storage ring. 217:204-209. 1994
Slope to intercept ratio of low-field photogeneration efficiency in β-metal-free phthalocyanine. 215:636-640. 1993
Searching for spontaneous magnetic order in an organic ferromagnet. μSR studies of β-phase p-NPNN. 206:405-408. 1993
Core-level excitation in argon clusters. 178:558-564. 1991
Linear and nonlinear spectroscopy at a cesium vapour/dielectric interface using a semiconductor laser. 159:573-579. 1989
The isomeric ions produced by the gas phase protonation of HNCO and HCNO. 156:251-255. 1989
The role of hydrogen-bridged radical cations in the dissociation of ionized glycolaldehyde [HOCH2CHO]+•. 156:245-250. 1989
Reply to “on the interpretation of level-crossing resonance results for the muonated ethyl radical”. 138:613-614. 1987
Muon level-crossing spectroscopy of organic free radicals. 133:465-470. 1987
CNH2+: Laboratory generation of a proposed interstellar species. 132:69-71. 1986
Isomeric distonic and H-bridged [C2H6O]+ radical cations. 123:409-415. 1986
Effect of spin—orbit excitation on chemical reactivity: Laser transient absorption spectroscopy of Br(2P12, 2P32 + IBr reactive dynamics. 119:75-80. 1985
Electric field modulation of charge transfer processes in reaction centers of photosynthetic bacteria. 116:405-410. 1985
Four isomeric [C, H3, O2]+ ions. 115:437-440. 1985
Correlation between intramolecular bond lengths and K-shell σ-shape resonances in gas-phase molecules. 110:517-520. 1984
Neutral products of ion fragmentations: HCN and HNC identified by collisionally induced dissociative ionization. 102:1-3. 1983
Time resolved observation of geminate recombination in metal-free phthalocyanine. 100:227-229. 1983
Transient action spectra of Al/x—H2Pc schottky barrier photovoltaic cells. 80:135-138. 1981
Ionic fragmentation of inner shell excited states of CO 2 and N 2 O. 66:213-217. 1979
Calculations of second-order TDHF equations for ammonia. 61:473-476. 1979
Application of second-order SCF perturbation theory to the solution of time-dependent Hartree—Fock equations. 61:417-420. 1979
Calculation of frequency-dependent polarizabilities by means of SCF perturbation theory. 61:413-416. 1979
Electric-field-induced fluorescence quenching in X-metal-free phthalocyanine: a probe of charge carrier photogeneration. 55:177-181. 1978
Coupled Hartree-Fock calculations of molecular hyperpolarizabilities. 53:568-570. 1978
The effect of unit cell polarity on CNDO/2 crystal calculations. 52:500-502. 1977
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
Differential perturbed angular correlation measurements of the electric quadrupole interaction of 181Ta IN K3 HfF7. 46:531-535. 1977
Picosecond fluorescence spectroscopy with a CW laser and a radio — a simple technique. 45:537-540. 1977
Raman spectra of tetrathiofulvalene (TTF). 45:419-421. 1977
Molecular orbital calculations for the HF crystal. 45:44-46. 1977
Density of states plots for hydrogen bonded crystals: Results for formamide, formic acid and urea crystals. 28:140-142. 1974
Molecular orbital studies on ice-II. 27:464-466. 1974
A symmetry problem in polymer calculations. 25:164-166. 1974
Calculation of molecular geometries by SCF perturbation theory. 22:447-449. 1973
The polarization and dipole moment of lattice water in hydrogen bonded crystals. 22:52-55. 1973
Calculations on the photodissociation of acetone. 13:501-503. 1972
AB initio calculations for the 3d-exponent of phosphorus and sulphur. 7:105-106. 1970
Dynamical effects on 181Ta Nuclei in ice. 4:229-230. 1969

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