publication venue for
- 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
- 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
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The effect of structural changes on ELNES for
- 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
- 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
- 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–CO]+ and [HC(O)OH]+ into [HO–C–OH]+: proton-transport catalysis by CO. 390:176-180. 2004
- The ionic isomerization [HCOH]+→[CH2O]+: 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, CH2SO, revisited: a CBS-QB3 study. 342:447-451. 2001
- Characterization of iminothiosulfine-type ions [HNCS2]+/− and their neutral counterparts by mass spectrometry and computational chemistry. 332:251-258. 2000
- 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 CH2SOH+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 H2NCNH2 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
- Decay of a chaotic dynamical system. 188:565-571. 1992
- X-ray and neutron scattering studies of the structure of water in a hydrogel. 188:113-118. 1992
- 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
- Electrostatic stability and instability of N equal charges in a circle. 123:62-64. 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
- Isotopic disorder as a limiting factor for the mobility of charge carriers. 110:385-387. 1984
- On the many-center problem for inverse square potentials. 107:409-412. 1984
- Two-electron-one-photon transitions in polycenter systems. 104:226-228. 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
- Photochemistry of benzophenone in micelles. Phosphorescence emission from aromatic ketones in micellar solution. 96:429-432. 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
- Fluorescence quantum yields and lifetimes of styrene at 298 and 77 K. 63:313-317. 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
- Phosphorescence lifetimes of halogen monosubstituted phenylacetylenes. 36:639-642. 1975
- Density of states plots for hydrogen bonded crystals: Results for formamide, formic acid and urea crystals. 28:140-142. 1974
- Fluorescence lifetimes of benzyl and deuterium-substituted benzyl radicals. 28:270-272. 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
- Effect of partial and complete deuteration on the phosphorescence lifetime of phenylacetylene. 4:288-290. 1969