| Year |
Citation |
Score |
| 2022 |
McCaslin L, Goetz A, Johnson M, Gerber RB. Effects of Microhydration on the Mechanisms of Hydrolysis and Cl- Substitution in Reactions of N2O5 and Seawater. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 36385485 DOI: 10.1002/cphc.202200819 |
0.7 |
|
| 2022 |
Stropoli SJ, Khuu T, Boyer MA, Karimova NV, Gavin-Hanner CF, Mitra S, Lachowicz AL, Yang N, Gerber RB, McCoy AB, Johnson MA. Electronic and mechanical anharmonicities in the vibrational spectra of the H-bonded, cryogenically cooled X · HOCl (X=Cl, Br, I) complexes: Characterization of the strong anionic H-bond to an acidic OH group. The Journal of Chemical Physics. 156: 174303. PMID 35525657 DOI: 10.1063/5.0083078 |
0.504 |
|
| 2022 |
Stropoli SJ, Khuu T, Messinger JP, Karimova NV, Boyer MA, Zakai I, Mitra S, Lachowicz AL, Yang N, Edington SC, Gerber RB, McCoy AB, Johnson MA. Preparation and Characterization of the Halogen-Bonding Motif in the Isolated Cl·IOH Complex with Cryogenic Ion Vibrational Spectroscopy. The Journal of Physical Chemistry Letters. 2750-2756. PMID 35315676 DOI: 10.1021/acs.jpclett.2c00218 |
0.482 |
|
| 2021 |
Mitra S, Yang N, McCaslin LM, Gerber RB, Johnson MA. Size-Dependent Onset of Nitric Acid Dissociation in Cs·(HNO)(HO) Clusters at 20 K. The Journal of Physical Chemistry Letters. 3335-3342. PMID 33779169 DOI: 10.1021/acs.jpclett.1c00235 |
0.712 |
|
| 2020 |
Shemesh D, Luo M, Grassian VH, Gerber RB. Absorption spectra of pyruvic acid in water: insights from calculations for small hydrates and comparison to experiment. Physical Chemistry Chemical Physics : Pccp. PMID 32458893 DOI: 10.1039/D0Cp01810D |
0.806 |
|
| 2020 |
Luo M, Shemesh D, Sullivan MN, Alves MR, Song M, Gerber RB, Grassian VH. The Impact of pH and NaCl and CaCl Salts on the Speciation and Photochemistry of Pyruvic Acid in the Aqueous Phase. The Journal of Physical Chemistry. A. PMID 32441097 DOI: 10.1021/Acs.Jpca.0C01016 |
0.772 |
|
| 2020 |
Mitra S, Duong CH, McCaslin LM, Gerber RB, Johnson MA. Correction: Isomer-specific cryogenic ion vibrational spectroscopy of the D tagged Cs(HNO)(HO) complexes: ion-driven enhancement of the acidic H-bond to water. Physical Chemistry Chemical Physics : Pccp. PMID 32129432 DOI: 10.1039/d0cp90054k |
0.71 |
|
| 2020 |
Karimova NV, Luo M, Grassian VH, Gerber RB. Absorption spectra of benzoic acid in water at different pH and in the presence of salts: insights from the integration of experimental data and theoretical cluster models. Physical Chemistry Chemical Physics : Pccp. PMID 32077456 DOI: 10.1039/C9Cp06728K |
0.413 |
|
| 2020 |
Mitra S, Duong CH, McCaslin LM, Gerber RB, Johnson MA. Isomer-specific cryogenic ion vibrational spectroscopy of the D tagged Cs(HNO)(HO) complexes: ion-driven enhancement of the acidic H-bond to water. Physical Chemistry Chemical Physics : Pccp. PMID 32068217 DOI: 10.1039/C9Cp06689F |
0.735 |
|
| 2020 |
Perraud V, Xu J, Gerber RB, Finlayson-Pitts BJ. Integrated experimental and theoretical approach to probe the synergistic effect of ammonia in methanesulfonic acid reactions with small alkylamines. Environmental Science. Processes & Impacts. PMID 31904037 DOI: 10.1039/C9Em00431A |
0.313 |
|
| 2019 |
Karimova NV, Chen J, Gord JR, Staudt S, Bertram TH, Nathanson GM, Gerber RB. S2 Reactions of NO with Ions in Water: Microscopic Mechanisms, Intermediates, and Products. The Journal of Physical Chemistry. A. PMID 31880456 DOI: 10.1021/Acs.Jpca.9B09095 |
0.353 |
|
| 2019 |
Sagiv L, Hirshberg B, Gerber RB. Hydrogenic Stretch Spectroscopy of Glycine-Water Complexes: Anharmonic Ab Initio Classical Separable Potential Calculations. The Journal of Physical Chemistry. A. 123: 8377-8384. PMID 31538481 DOI: 10.1021/Acs.Jpca.9B05378 |
0.776 |
|
| 2019 |
Zakai I, Grinstein D, Welner S, Gerber RB. Structures, Stability, and Decomposition Dynamics of the Polynitrogen Molecule NB(N) and Its Dimer [N][B(N)]. The Journal of Physical Chemistry. A. 123: 7384-7393. PMID 31381345 DOI: 10.1021/Acs.Jpca.9B03704 |
0.342 |
|
| 2019 |
McCaslin LM, Johnson MA, Gerber RB. Mechanisms and competition of halide substitution and hydrolysis in reactions of NO with seawater. Science Advances. 5: eaav6503. PMID 31183400 DOI: 10.1126/Sciadv.Aav6503 |
0.732 |
|
| 2019 |
Karimova NV, McCaslin LM, Gerber RB. Ion reactions in atmospherically-relevant clusters: mechanisms, dynamics and spectroscopic signatures. Faraday Discussions. PMID 31111128 DOI: 10.1039/C8Fd00230D |
0.748 |
|
| 2018 |
Shahi A, McCaslin L, Albeck Y, Continetti RE, Gerber RB, Strasser D. Double Photodetachment of F·HO: Experimental and Theoretical Studies of [F·HO]. The Journal of Physical Chemistry Letters. 6808-6813. PMID 30433784 DOI: 10.1021/Acs.Jpclett.8B02562 |
0.748 |
|
| 2018 |
Roy TK, Kopysov V, Pereverzev A, Šebek J, Gerber RB, Boyarkin OV. Intrinsic structure of pentapeptide Leu-enkephalin: geometry optimization and validation by comparison of VSCF-PT2 calculations with cold ion spectroscopy. Physical Chemistry Chemical Physics : Pccp. PMID 30234204 DOI: 10.1039/C8Cp03989E |
0.386 |
|
| 2018 |
Hänninen V, Murdachaew G, Nathanson GM, Gerber RB, Halonen L. Ab initio molecular dynamics studies of formic acid dimer colliding with liquid water. Physical Chemistry Chemical Physics : Pccp. PMID 30191926 DOI: 10.1039/C8Cp03857K |
0.42 |
|
| 2018 |
Xu J, Perraud V, Finlayson-Pitts BJ, Gerber RB. Uptake of water by an acid-base nanoparticle: theoretical and experimental studies of the methanesulfonic acid-methylamine system. Physical Chemistry Chemical Physics : Pccp. PMID 30123899 DOI: 10.1039/C8Cp03634A |
0.351 |
|
| 2018 |
Hirshberg B, Rossich Molina E, Götz AW, Hammerich AD, Nathanson GM, Bertram TH, Johnson MA, Gerber RB. NO at water surfaces: binding forces, charge separation, energy accommodation and atmospheric implications. Physical Chemistry Chemical Physics : Pccp. PMID 29926059 DOI: 10.1039/C8Cp03022G |
0.765 |
|
| 2018 |
Shemesh D, Gerber RB. Molecular Dynamics of Photoinduced Reactions of Acrylic Acid: Products, Mechanisms and Comparison with Experiment. The Journal of Physical Chemistry Letters. PMID 29325414 DOI: 10.1021/Acs.Jpclett.7B03015 |
0.813 |
|
| 2018 |
Hirshberg B, Gerber RB, Krylov AI. Autocorrelation of electronic wave-functions: a new approach for describing the evolution of electronic structure in the course of dynamics Molecular Physics. 116: 2512-2523. DOI: 10.1080/00268976.2018.1464675 |
0.771 |
|
| 2018 |
Shemesh D, Salomon R, Kim SH, Tyndall GS, Nizkorodov SA, Gerber RB. Adjacent keto and enol groups in photochemistry of a cyclic molecule: Products, mechanisms and dynamics Chemical Physics. 515: 177-186. DOI: 10.1016/J.Chemphys.2018.07.045 |
0.807 |
|
| 2018 |
Sagiv L, Hirshberg B, Gerber RB. Anharmonic vibrational spectroscopy calculations using the ab initio CSP method: Applications to H2CO3, (H2CO3)2, H2CO3-H2O and isotopologues Chemical Physics. 514: 44-54. DOI: 10.1016/J.Chemphys.2017.12.015 |
0.781 |
|
| 2017 |
Xu J, Finlayson-Pitts BJ, Gerber RB. Nanoparticles grown from methanesulfonic acid and methylamine: microscopic structures and formation mechanism. Physical Chemistry Chemical Physics : Pccp. 19: 31949-31957. PMID 29177355 DOI: 10.1039/C7Cp06489F |
0.331 |
|
| 2017 |
Roy TK, Nagornova NS, Boyarkin OV, Gerber RB. A Decapeptide Hydrated by Two Waters: Conformers Determined by Theory and Validated by Cold Ion Spectroscopy. The Journal of Physical Chemistry. A. PMID 29091429 DOI: 10.1021/Acs.Jpca.7B10357 |
0.426 |
|
| 2017 |
Kelleher PJ, Menges FS, DePalma JW, Denton JK, Johnson MA, Weddle GH, Hirshberg B, Gerber RB. Trapping and Structural Characterization of the XNO2·NO3- (X = Cl, Br, I) Exit Channel Complexes in the Water-Mediated X- + N2O5 Reactions with Cryogenic Vibrational Spectroscopy. The Journal of Physical Chemistry Letters. PMID 28898581 DOI: 10.1021/Acs.Jpclett.7B02120 |
0.739 |
|
| 2017 |
Naoum JN, Chandra K, Shemesh D, Gerber RB, Gilon C, Hurevich M. DMAP-assisted sulfonylation as an efficient step for the methylation of primary amine motifs on solid support. Beilstein Journal of Organic Chemistry. 13: 806-816. PMID 28546838 DOI: 10.3762/Bjoc.13.81 |
0.772 |
|
| 2017 |
Xu J, Finlayson-Pitts BJ, Gerber RB. Proton Transfer in Mixed Clusters of Methanesulfonic Acid, Methylamine, and Oxalic Acid: Implications for Atmospheric Particle Formation. The Journal of Physical Chemistry. A. 121: 2377-2385. PMID 28287734 DOI: 10.1021/Acs.Jpca.7B01223 |
0.324 |
|
| 2017 |
Hirshberg B, Sagiv L, Gerber RB. Approximate Quantum Dynamics using Ab Initio Classical Separable Potentials: Spectroscopic Applications. Journal of Chemical Theory and Computation. 13: 982-991. PMID 28177631 DOI: 10.1021/Acs.Jctc.6B01129 |
0.778 |
|
| 2017 |
Aregahegn KZ, Shemesh D, Gerber RB, Finlayson-Pitts BJ. Photochemistry of Thin Solid Films of the Neonicotinoid Imidacloprid on Surfaces. Environmental Science & Technology. 51: 2660-2668. PMID 27989110 DOI: 10.1021/Acs.Est.6B04842 |
0.787 |
|
| 2017 |
Hirshberg B, Gerber RB. Mean-Field Methods for Time-Dependent Quantum Dynamics of Many-Atom Systems Advances in Quantum Chemistry. 75: 1-26. DOI: 10.1016/Bs.Aiq.2017.01.002 |
0.738 |
|
| 2016 |
Shemesh D, Nizkorodov SA, Gerber RB. Photochemical Reactions of Cyclohexanone: Mechanisms and Dynamics. The Journal of Physical Chemistry. A. 120: 7112-20. PMID 27525541 DOI: 10.1021/Acs.Jpca.6B06184 |
0.796 |
|
| 2016 |
Hirshberg B, Gerber RB. Formation of Carbonic Acid in Impact of CO2 on Ice and Water. The Journal of Physical Chemistry Letters. 7: 2905-9. PMID 27420400 DOI: 10.1021/Acs.Jpclett.6B01109 |
0.759 |
|
| 2016 |
Partanen L, Murdachaew G, Gerber RB, Halonen L. Temperature and collision energy effects on dissociation of hydrochloric acid on water surfaces. Physical Chemistry Chemical Physics : Pccp. 18: 13432-42. PMID 27126973 DOI: 10.1039/C6Cp00597G |
0.378 |
|
| 2016 |
Knaanie R, Šebek J, Tsuge M, Myllys N, Khriachtchev L, Räsänen M, Albee B, Potma EO, Gerber RB. Infrared Spectrum of Toluene: Comparison of Anharmonic Isolated-Molecule Calculations and Experiments in Liquid Phase and in a Ne Matrix. The Journal of Physical Chemistry. A. 120: 3380-9. PMID 27116090 DOI: 10.1021/Acs.Jpca.6B01604 |
0.374 |
|
| 2016 |
Kalinowski J, Foreman ES, Kapnas KM, Murray C, Räsänen M, Gerber RB. Dynamics and spectroscopy of CH₂OO excited electronic states. Physical Chemistry Chemical Physics : Pccp. 18: 10941-6. PMID 27040614 DOI: 10.1039/C6Cp00807K |
0.412 |
|
| 2016 |
Roy TK, Sharma R, Gerber RB. First-principles anharmonic quantum calculations for peptide spectroscopy: VSCF calculations and comparison with experiments. Physical Chemistry Chemical Physics : Pccp. 18: 1607-14. PMID 26673682 DOI: 10.1039/C5Cp05979H |
0.408 |
|
| 2015 |
Foreman ES, Kapnas KM, Jou Y, Kalinowski J, Feng D, Gerber RB, Murray C. High resolution absolute absorption cross sections of the B ̃(1)A'-X ̃(1)A' transition of the CH2OO biradical. Physical Chemistry Chemical Physics : Pccp. 17: 32539-46. PMID 26595457 DOI: 10.1039/C5Cp04977F |
0.316 |
|
| 2015 |
Hammerich AD, Finlayson-Pitts BJ, Gerber RB. Mechanism for formation of atmospheric Cl atom precursors in the reaction of dinitrogen oxides with HCl/Cl(-) on aqueous films. Physical Chemistry Chemical Physics : Pccp. 17: 19360-70. PMID 26140681 DOI: 10.1039/C5Cp02664D |
0.369 |
|
| 2015 |
Chandra K, Naoum JN, Roy TK, Gilon C, Gerber RB, Friedler A. Mechanistic studies of malonic acid-mediated in situ acylation. Biopolymers. 104: 495-505. PMID 25846609 DOI: 10.1002/Bip.22654 |
0.318 |
|
| 2015 |
Roy TK, Kopysov V, Nagornova NS, Rizzo TR, Boyarkin OV, Gerber RB. Conformational structures of a decapeptide validated by first principles calculations and cold ion spectroscopy. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 1374-8. PMID 25721337 DOI: 10.1002/Cphc.201500085 |
0.396 |
|
| 2015 |
Gerber RB, Varner ME, Hammerich AD, Riikonen S, Murdachaew G, Shemesh D, Finlayson-Pitts BJ. Computational studies of atmospherically-relevant chemical reactions in water clusters and on liquid water and ice surfaces. Accounts of Chemical Research. 48: 399-406. PMID 25647299 DOI: 10.1021/Ar500431G |
0.82 |
|
| 2015 |
Tsuge M, Kalinowski J, Gerber RB, Lee YP. Infrared identification of proton-bound rare-gas dimers (XeHXe)⁺, (KrHKr)⁺, and (KrHXe)⁺ and their deuterated species in solid hydrogen. The Journal of Physical Chemistry. A. 119: 2651-60. PMID 25371996 DOI: 10.1021/Jp5097037 |
0.349 |
|
| 2015 |
Romonosky DE, Nguyen LQ, Shemesh D, Nguyen TB, Epstein SA, Martin DBC, Vanderwal CD, Gerber RB, Nizkorodov SA. Absorption spectra and aqueous photochemistry of β-hydroxyalkyl nitrates of atmospheric interest Molecular Physics. DOI: 10.1080/00268976.2015.1017020 |
0.779 |
|
| 2014 |
Shemesh D, Blair SL, Nizkorodov SA, Gerber RB. Photochemistry of aldehyde clusters: cross-molecular versus unimolecular reaction dynamics. Physical Chemistry Chemical Physics : Pccp. 16: 23861-8. PMID 25273824 DOI: 10.1039/C4Cp03130J |
0.803 |
|
| 2014 |
Murdachaew G, Gaigeot MP, Halonen L, Gerber RB. First and second deprotonation of H₂SO₄ on wet hydroxylated (0001) α-quartz. Physical Chemistry Chemical Physics : Pccp. 16: 22287-98. PMID 25219794 DOI: 10.1039/C4Cp02752C |
0.375 |
|
| 2014 |
Roy TK, Carrington T, Gerber RB. Approximate first-principles anharmonic calculations of polyatomic spectra using MP2 and B3LYP potentials: comparisons with experiment. The Journal of Physical Chemistry. A. 118: 6730-9. PMID 24977304 DOI: 10.1021/Jp5060155 |
0.389 |
|
| 2014 |
Murdachaew G, Varner ME, van der Veer WE, Gerber RB, Phillips LF. Raman spectroscopy of solutions and interfaces containing nitrogen dioxide, water, and 1,4 dioxane: evidence for repulsion of surface water by NO2 gas. The Journal of Chemical Physics. 140: 184702. PMID 24832294 DOI: 10.1063/1.4874640 |
0.329 |
|
| 2014 |
Kalinowski J, Räsänen M, Gerber RB. Chemically-bound xenon in fibrous silica. Physical Chemistry Chemical Physics : Pccp. 16: 11658-61. PMID 24807740 DOI: 10.1039/C4Cp01355G |
0.349 |
|
| 2014 |
Gerber RB, Shemesh D, Varner ME, Kalinowski J, Hirshberg B. Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters. Physical Chemistry Chemical Physics : Pccp. 16: 9760-75. PMID 24569494 DOI: 10.1039/C3Cp55239J |
0.8 |
|
| 2014 |
Chandra K, Roy TK, Naoum JN, Gilon C, Gerber RB, Friedler A. A highly efficient in situ N-acetylation approach for solid phase synthesis. Organic & Biomolecular Chemistry. 12: 1879-84. PMID 24526269 DOI: 10.1039/C3Ob42096E |
0.33 |
|
| 2014 |
Varner ME, Finlayson-Pitts BJ, Gerber RB. Reaction of a charge-separated ONONO2 species with water in the formation of HONO: an MP2 Molecular Dynamics study. Physical Chemistry Chemical Physics : Pccp. 16: 4483-7. PMID 24473238 DOI: 10.1039/C3Cp55024A |
0.366 |
|
| 2014 |
Hirshberg B, Gerber RB, Krylov AI. Calculations predict a stable molecular crystal of N8. Nature Chemistry. 6: 52-6. PMID 24345947 DOI: 10.1038/Nchem.1818 |
0.78 |
|
| 2014 |
Kalinowski J, Räsänen M, Heinonen P, Kilpeläinen I, Gerber RB. Isomerization and decomposition of a Criegee intermediate in the ozonolysis of alkenes: dynamics using a multireference potential. Angewandte Chemie (International Ed. in English). 53: 265-8. PMID 24227050 DOI: 10.1002/Anie.201307286 |
0.359 |
|
| 2014 |
Knaanie R, Šebek J, Kalinowski J, Gerber RB. Hybrid MP2/MP4 potential surfaces in VSCF calculations of IR spectra: Applications for organic molecules Spectrochimica Acta - Part a: Molecular and Biomolecular Spectroscopy. 119: 2-11. PMID 23838574 DOI: 10.1016/J.Saa.2013.06.035 |
0.4 |
|
| 2014 |
Dawson ML, Varner ME, Perraud V, Ezell MJ, Wilson J, Zelenyuk A, Gerber RB, Finlayson-Pitts BJ. Amine-amine exchange in aminium-methanesulfonate aerosols Journal of Physical Chemistry C. 118: 29431-29440. DOI: 10.1021/Jp506560W |
0.304 |
|
| 2014 |
Goldstein M, Zmiri L, Segev E, Wyttenbach T, Gerber RB. An atomistic structure of ubiquitin +13 relevant in mass spectrometry: Theoretical prediction and comparison with experimental cross sections International Journal of Mass Spectrometry. 367: 10-15. DOI: 10.1016/J.Ijms.2014.04.013 |
0.308 |
|
| 2014 |
Cohen A, Tsuge M, Khriachtchev L, Räsänen M, Gerber RB. Modeling of HXeBr in CO2 and Xe environments: Structure, energetics and vibrational spectra Chemical Physics Letters. 594: 18-22. DOI: 10.1016/J.Cplett.2014.01.021 |
0.392 |
|
| 2013 |
Pincu M, Brauer B, Gerber RB. When a proton attacks cellobiose in the gas phase: ab initio molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 15: 15382-91. PMID 23936906 DOI: 10.1039/C3Cp52220B |
0.377 |
|
| 2013 |
Tsivion E, Räsänen M, Gerber RB. Destabilization of noble-gas hydrides by a water environment: calculations for HXeOH@(H2O)n, HXeOXeH@(H2O)n, HXeBr@(H2O)n, HXeCCH@(H2O)n. Physical Chemistry Chemical Physics : Pccp. 15: 12610-6. PMID 23787777 DOI: 10.1039/C3Cp50932J |
0.781 |
|
| 2013 |
Šebek J, Knaanie R, Albee B, Potma EO, Gerber RB. Spectroscopy of the C-H stretching vibrational band in selected organic molecules. The Journal of Physical Chemistry. A. 117: 7442-52. PMID 23773096 DOI: 10.1021/Jp4014674 |
0.365 |
|
| 2013 |
Shemesh D, Lan Z, Gerber RB. Dynamics of triplet-state photochemistry of pentanal: mechanisms of Norrish I, Norrish II, and H abstraction reactions. The Journal of Physical Chemistry. A. 117: 11711-24. PMID 23772671 DOI: 10.1021/Jp401309B |
0.796 |
|
| 2013 |
Kebede MA, Varner ME, Scharko NK, Gerber RB, Raff JD. Photooxidation of ammonia on TiO2 as a source of NO and NO2 under atmospheric conditions. Journal of the American Chemical Society. 135: 8606-15. PMID 23721064 DOI: 10.1021/Ja401846X |
0.353 |
|
| 2013 |
Roy TK, Gerber RB. Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications. Physical Chemistry Chemical Physics : Pccp. 15: 9468-92. PMID 23677257 DOI: 10.1039/C3Cp50739D |
0.383 |
|
| 2013 |
Murdachaew G, Varner ME, Phillips LF, Finlayson-Pitts BJ, Gerber RB. Nitrogen dioxide at the air-water interface: trapping, absorption, and solvation in the bulk and at the surface. Physical Chemistry Chemical Physics : Pccp. 15: 204-12. PMID 23160419 DOI: 10.1039/C2Cp42810E |
0.386 |
|
| 2013 |
Murdachaew G, Gaigeot MP, Halonen L, Gerber RB. Dissociation of HCl into ions on wet hydroxylated (0001) α-quartz Journal of Physical Chemistry Letters. 4: 3500-3507. DOI: 10.1021/Jz4017969 |
0.393 |
|
| 2012 |
Hammerich AD, Finlayson-Pitts BJ, Gerber RB. NOx Reactions on Aqueous Surfaces with Gaseous HCl: Formation of a Potential Precursor to Atmospheric Cl Atoms. The Journal of Physical Chemistry Letters. 3: 3405-10. PMID 26290963 DOI: 10.1021/Jz3014985 |
0.348 |
|
| 2012 |
Dawson ML, Varner ME, Perraud V, Ezell MJ, Gerber RB, Finlayson-Pitts BJ. Simplified mechanism for new particle formation from methanesulfonic acid, amines, and water via experiments and ab initio calculations. Proceedings of the National Academy of Sciences of the United States of America. 109: 18719-24. PMID 23090988 DOI: 10.1073/Pnas.1211878109 |
0.303 |
|
| 2012 |
Jin L, Gerber RB. Migration and chemical reaction of H+ in protonated β-galactose. Physical Chemistry Chemical Physics : Pccp. 14: 13522-6. PMID 22968260 DOI: 10.1039/C2Cp41766A |
0.352 |
|
| 2012 |
Xie HB, Gerber RB. Interaction and reaction of the hydroxyl ion with β-D-galactose and its hydrated complex: an ab initio molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. 14: 12086-9. PMID 22864300 DOI: 10.1039/C2Cp41593C |
0.306 |
|
| 2012 |
Jin L, Simons JP, Gerber RB. Monosaccharide-water complexes: vibrational spectroscopy and anharmonic potentials. The Journal of Physical Chemistry. A. 116: 11088-94. PMID 22559823 DOI: 10.1021/Jp303080K |
0.402 |
|
| 2012 |
Xie HB, Jin L, Rudić S, Simons JP, Gerber RB. Computational studies of protonated β-D-galactose and its hydrated complex: structures, interactions, proton transfer dynamics, and spectroscopy. The Journal of Physical Chemistry. B. 116: 4851-9. PMID 22489826 DOI: 10.1021/Jp3028325 |
0.389 |
|
| 2012 |
Epstein SA, Shemesh D, Tran VT, Nizkorodov SA, Gerber RB. Absorption spectra and photolysis of methyl peroxide in liquid and frozen water. The Journal of Physical Chemistry. A. 116: 6068-77. PMID 22217262 DOI: 10.1021/Jp211304V |
0.782 |
|
| 2012 |
Shemesh D, Gerber RB. Femtosecond timescale deactivation of electronically excited peroxides at ice surfaces Molecular Physics. 110: 605-617. DOI: 10.1080/00268976.2012.666279 |
0.783 |
|
| 2012 |
Rudi? S, Xie HB, Gerber RB, Simons JP. Protonated sugars: Vibrational spectroscopy and conformational structure of protonated O-methyl α-D-galactopyranoside Molecular Physics. 110: 1609-1615. DOI: 10.1080/00268976.2012.660206 |
0.386 |
|
| 2012 |
Gerber RB, Tsivion E, Khriachtchev L, Räsänen M. Intrinsic lifetimes and kinetic stability in media of noble-gas hydrides Chemical Physics Letters. 545: 1-8. DOI: 10.1016/J.Cplett.2012.05.069 |
0.775 |
|
| 2012 |
Pincu M, Gerber RB. Hydration of cellobiose: Structure and dynamics of cellobiose -(H 2O) n, n = 5-25 Chemical Physics Letters. 531: 52-58. DOI: 10.1016/J.Cplett.2012.02.019 |
0.35 |
|
| 2012 |
Hirshberg B, Gerber RB. Decomposition mechanisms and dynamics of N 6: Bond orders and partial charges along classical trajectories Chemical Physics Letters. 531: 46-51. DOI: 10.1016/J.Cplett.2012.01.088 |
0.758 |
|
| 2011 |
Tsivion E, Gerber RB. Stability of noble-gas hydrocarbons in an organic liquid-like environment: HXeCCH in acetylene. Physical Chemistry Chemical Physics : Pccp. 13: 19601-6. PMID 21986720 DOI: 10.1039/C1Cp22607J |
0.784 |
|
| 2011 |
Shmilovits-Ofir M, Gerber RB. Proton transfer and dissociation of GlyLysH+ following O-H and N-H stretching mode excitations: dynamics simulations. Journal of the American Chemical Society. 133: 16510-7. PMID 21877725 DOI: 10.1021/Ja205634B |
0.372 |
|
| 2011 |
Gerber RB, Devlin JP, Jungwirth P. Tributes to Victoria Buch. The Journal of Physical Chemistry. A. 115: 5709-14. PMID 21671667 DOI: 10.1021/jp202297m |
0.349 |
|
| 2011 |
Šebek J, Pele L, Potma EO, Gerber RB. Raman spectra of long chain hydrocarbons: anharmonic calculations, experiment and implications for imaging of biomembranes. Physical Chemistry Chemical Physics : Pccp. 13: 12724-33. PMID 21670823 DOI: 10.1039/C1Cp20618D |
0.399 |
|
| 2011 |
Pincu M, Cocinero EJ, Mayorkas N, Brauer B, Davis BG, Gerber RB, Simons JP. Isotopic hydration of cellobiose: vibrational spectroscopy and dynamical simulations. The Journal of Physical Chemistry. A. 115: 9498-509. PMID 21631124 DOI: 10.1021/Jp112109P |
0.431 |
|
| 2011 |
Brauer B, Pincu M, Buch V, Bar I, Simons JP, Gerber RB. Vibrational spectra of α-glucose, β-glucose, and sucrose: anharmonic calculations and experiment. The Journal of Physical Chemistry. A. 115: 5859-72. PMID 21391638 DOI: 10.1021/Jp110043K |
0.648 |
|
| 2011 |
Shmilovits-Ofir M, Miller Y, Gerber RB. Conformational transitions of glycine induced by vibrational excitation of the O-H stretch. Physical Chemistry Chemical Physics : Pccp. 13: 8715-22. PMID 20922237 DOI: 10.1039/C0Cp01385D |
0.422 |
|
| 2011 |
Jin L, Simons JP, Gerber RB. Structures of the xylose-water complex: Energetics, transitions between conformers and spectroscopy Chemical Physics Letters. 518: 49-54. DOI: 10.1016/J.Cplett.2011.11.008 |
0.409 |
|
| 2011 |
Xie HB, Pincu M, Brauer B, Gerber RB, Bar I. Raman and infrared spectra of cellobiose in the solid state: What can be learned from single-molecule calculations? Chemical Physics Letters. 514: 284-290. DOI: 10.1016/J.Cplett.2011.08.082 |
0.406 |
|
| 2010 |
Tsivion E, Gerber RB. Predicted compounds of radon with acetylene and water. Physical Chemistry Chemical Physics : Pccp. 12: 11791-4. PMID 20717597 DOI: 10.1039/C0Cp00875C |
0.794 |
|
| 2010 |
Pincu M, Brauer B, Gerber RB, Buch V. Sugar-salt and sugar-salt-water complexes: structure and dynamics of glucose-KNO3-(H2O)n. Physical Chemistry Chemical Physics : Pccp. 12: 3550-8. PMID 20355292 DOI: 10.1039/B925797G |
0.591 |
|
| 2010 |
Njegic B, Raff JD, Finlayson-Pitts BJ, Gordon MS, Gerber RB. Catalytic role for water in the atmospheric production of ClNO. The Journal of Physical Chemistry. A. 114: 4609-18. PMID 20232807 DOI: 10.1021/Jp912155A |
0.359 |
|
| 2010 |
Pele L, Gerber RB. On the mean accuracy of the separable vscf approximation for large molecules Journal of Physical Chemistry C. 114: 20603-20608. DOI: 10.1021/Jp105066A |
0.361 |
|
| 2009 |
Feldman VI, Kobzarenko AV, Baranova IA, Danchenko AV, Sukhov FF, Tsivion E, Gerber RB. Direct visualization of the H-Xe bond in xenon hydrides: xenon isotopic shift in the IR spectra. The Journal of Chemical Physics. 131: 151101. PMID 20568838 DOI: 10.1063/1.3250426 |
0.775 |
|
| 2009 |
Miller Y, Thomas JL, Kemp DD, Finlayson-Pitts BJ, Gordon MS, Tobias DJ, Gerber RB. Structure of large nitrate-water clusters at ambient temperatures: simulations with effective fragment potentials and force fields with implications for atmospheric chemistry. The Journal of Physical Chemistry. A. 113: 12805-14. PMID 19817362 DOI: 10.1021/Jp9070339 |
0.386 |
|
| 2009 |
Raff JD, Njegic B, Chang WL, Gordon MS, Dabdub D, Gerber RB, Finlayson-Pitts BJ. Chlorine activation indoors and outdoors via surface-mediated reactions of nitrogen oxides with hydrogen chloride. Proceedings of the National Academy of Sciences of the United States of America. 106: 13647-54. PMID 19620710 DOI: 10.1073/Pnas.0904195106 |
0.315 |
|
| 2009 |
Miller Y, Finlayson-Pitts BJ, Gerber RB. Ionization of N2O4 in contact with water: mechanism, time scales and atmospheric implications. Journal of the American Chemical Society. 131: 12180-5. PMID 19388651 DOI: 10.1021/Ja900350G |
0.37 |
|
| 2009 |
Adesokan AA, Gerber RB. Anharmonic vibrational spectroscopy calculations for proton-bound amino acid dimers. The Journal of Physical Chemistry. A. 113: 1905-12. PMID 19061325 DOI: 10.1021/Jp807106H |
0.81 |
|
| 2009 |
Tsivion E, Gerber RB. Lifetimes of compounds made of noble-gas atoms with water Chemical Physics Letters. 482: 30-33. DOI: 10.1016/J.Cplett.2009.09.065 |
0.788 |
|
| 2008 |
Kamboures MA, Raff JD, Miller Y, Phillips LF, Finlayson-Pitts BJ, Gerber RB. Complexes of HNO3 and NO3 - with NO2 and N2O4, and their potential role in atmospheric HONO formation. Physical Chemistry Chemical Physics : Pccp. 10: 6019-32. PMID 18825290 DOI: 10.1039/B805330H |
0.339 |
|
| 2008 |
Steinberg MZ, Elber R, McLafferty FW, Gerber RB, Breuker K. Early structural evolution of native cytochrome c after solvent removal. Chembiochem : a European Journal of Chemical Biology. 9: 2417-23. PMID 18785672 DOI: 10.1002/Cbic.200800167 |
0.655 |
|
| 2008 |
Brauer B, Dubnikova F, Zeiri Y, Kosloff R, Gerber RB. Vibrational spectroscopy of triacetone triperoxide (TATP): anharmonic fundamentals, overtones and combination bands. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 71: 1438-45. PMID 18554978 DOI: 10.1016/J.Saa.2008.04.022 |
0.374 |
|
| 2008 |
Pele L, Gerber RB. On the number of significant mode-mode anharmonic couplings in vibrational calculations: Correlation-corrected vibrational self-consistent field treatment of di-, tri-, and tetrapeptides. The Journal of Chemical Physics. 128: 165105. PMID 18447509 DOI: 10.1063/1.2909558 |
0.361 |
|
| 2008 |
Kjaergaard HG, Garden AL, Chaban GM, Gerber RB, Matthews DA, Stanton JF. Calculation of vibrational transition frequencies and intensities in water dimer: comparison of different vibrational approaches. The Journal of Physical Chemistry. A. 112: 4324-35. PMID 18407701 DOI: 10.1021/Jp710066F |
0.584 |
|
| 2008 |
Khriachtchev L, Isokoski K, Cohen A, Räsänen M, Gerber RB. A small neutral molecule with two noble-gas atoms: HXeOXeH. Journal of the American Chemical Society. 130: 6114-8. PMID 18407641 DOI: 10.1021/Ja077835V |
0.372 |
|
| 2008 |
Miller Y, Gerber RB. Dynamics of proton recombination with NO3- anion in water clusters. Physical Chemistry Chemical Physics : Pccp. 10: 1091-3. PMID 18270608 DOI: 10.1039/B717338P |
0.382 |
|
| 2008 |
Shemesh D, Mullin J, Gordon MS, Gerber RB. Vibrational spectroscopy for glycine adsorbed on silicon clusters: Harmonic and anharmonic calculations for models of the Si(1 0 0)-2 × 1 surface Chemical Physics. 347: 218-228. DOI: 10.1016/J.Chemphys.2007.09.062 |
0.809 |
|
| 2007 |
Miller Y, Chaban GM, Zhou J, Asmis KR, Neumark DM, Gerber RB. Vibrational spectroscopy of (SO4(2-)).(H2O)n clusters, n=1-5: harmonic and anharmonic calculations and experiment. The Journal of Chemical Physics. 127: 094305. PMID 17824737 DOI: 10.1063/1.2764074 |
0.42 |
|
| 2007 |
Steinberg MZ, Breuker K, Elber R, Gerber RB. The dynamics of water evaporation from partially solvated cytochrome c in the gas phase. Physical Chemistry Chemical Physics : Pccp. 9: 4690-7. PMID 17700870 DOI: 10.1039/B705905A |
0.683 |
|
| 2007 |
Adesokan AA, Chaban GM, Dopfer O, Gerber RB. Vibrational spectroscopy of protonated imidazole and its complexes with water molecules: ab initio anharmonic calculations and experiments. The Journal of Physical Chemistry. A. 111: 7374-81. PMID 17500546 DOI: 10.1021/Jp070785W |
0.814 |
|
| 2007 |
Adesokan AA, Pan D, Fredj E, Mathies RA, Gerber RB. Anharmonic vibrational calculations modeling the raman spectra of intermediates in the photoactive yellow protein (PYP) photocycle. Journal of the American Chemical Society. 129: 4584-94. PMID 17378558 DOI: 10.1021/Ja066903V |
0.81 |
|
| 2007 |
Sheng L, Gerber RB. Predicted stability and structure of (HXeCCH)n (n=2 or 4) clusters and of crystalline HXeCCH. The Journal of Chemical Physics. 126: 021108. PMID 17228936 DOI: 10.1063/1.2429059 |
0.369 |
|
| 2006 |
Ansbacher T, Gerber RB. New organic noble gas molecules: energetics, stability and potential energy surfaces of HCCXeCCH and HCCKrCCH. Physical Chemistry Chemical Physics : Pccp. 8: 4175-81. PMID 16971985 DOI: 10.1039/B606478G |
0.403 |
|
| 2006 |
Miller Y, Gerber RB. Dynamics of vibrational overtone excitations of H2SO4, H2SO4-H2O: hydrogen-hopping and photodissociation processes. Journal of the American Chemical Society. 128: 9594-5. PMID 16866489 DOI: 10.1021/ja062890+ |
0.304 |
|
| 2006 |
Shemesh D, Gerber RB. Classical trajectory simulations of photoionization dynamics of tryptophan: intramolecular energy flow, hydrogen-transfer processes and conformational transitions. The Journal of Physical Chemistry. A. 110: 8401-8. PMID 16821822 DOI: 10.1021/Jp0570869 |
0.817 |
|
| 2005 |
Brindle CA, Chaban GM, Gerber RB, Janda KC. Anharmonic vibrational spectroscopy calculations for (NH3)(HF) and (NH3)(DF): fundamental, overtone, and combination transitions. Physical Chemistry Chemical Physics : Pccp. 7: 945-54. PMID 19791384 DOI: 10.1039/B413678K |
0.418 |
|
| 2005 |
Miller Y, Chaban GM, Gerber RB. Ab initio vibrational calculations for H2SO4 and H2SO4 x H2O: spectroscopy and the nature of the anharmonic couplings. The Journal of Physical Chemistry. A. 109: 6565-74. PMID 16834003 DOI: 10.1021/jp058110l |
0.318 |
|
| 2005 |
Shemesh D, Gerber RB. Different chemical dynamics for different conformers of biological molecules: photoionization of glycine. The Journal of Chemical Physics. 122: 241104. PMID 16035739 DOI: 10.1063/1.1937407 |
0.807 |
|
| 2005 |
Shemesh D, Baer R, Seideman T, Gerber RB. Photoionization dynamics of glycine adsorbed on a silicon cluster: "on-the-fly" simulations. The Journal of Chemical Physics. 122: 184704. PMID 15918744 DOI: 10.1063/1.1894052 |
0.804 |
|
| 2005 |
Adesokan AA, Fredj E, Brown EC, Gerber RB. Anharmonic vibrational frequency calculations of 5,6-dihydrouracil and its complex with water: Testing improved semiempirical potentials for biological molecules Molecular Physics. 103: 1505-1520. DOI: 10.1080/00268970500105201 |
0.812 |
|
| 2004 |
Nahler NH, Farnik M, Buck U, Vach H, Gerber RB. Photodissociation of HCl and small (HCl)m complexes in and on large Ar n clusters. The Journal of Chemical Physics. 121: 1293-302. PMID 15260671 DOI: 10.1063/1.1763570 |
0.384 |
|
| 2004 |
Shemesh D, Chaban GM, Gerber RB. Photoionization Dynamics of Glycine: The First 10 Picoseconds The Journal of Physical Chemistry A. 108: 11477-11484. DOI: 10.1021/Jp040331O |
0.811 |
|
| 2004 |
Miller Y, Fredj E, Harvey JN, Gerber RB. Ultraviolet Spectroscopy of Large Water Clusters: Model and Calculations for (H2O)n, forn= 8, 11, 20, 40, and 50 The Journal of Physical Chemistry A. 108: 4405-4411. DOI: 10.1021/Jp030678B |
0.518 |
|
| 2003 |
Khriachtchev L, Tanskanen H, Cohen A, Gerber RB, Lundell J, Pettersson M, Kiljunen H, Räsänen M. A gate to organokrypton chemistry: HKrCCH. Journal of the American Chemical Society. 125: 6876-7. PMID 12783534 DOI: 10.1021/Ja0355269 |
0.353 |
|
| 2003 |
Chaban GM, Xantheas SS, Gerber RB. Anharmonic Vibrational Spectroscopy of the F-(H2O)nComplexes,n= 1, 2 The Journal of Physical Chemistry A. 107: 4952-4956. DOI: 10.1021/Jp0343483 |
0.339 |
|
| 2003 |
Roeselová M, Jungwirth P, Tobias DJ, Gerber RB. Impact, Trapping, and Accommodation of Hydroxyl Radical and Ozone at Aqueous Salt Aerosol Surfaces. A Molecular Dynamics Study The Journal of Physical Chemistry B. 107: 12690-12699. DOI: 10.1021/Jp030592I |
0.545 |
|
| 2002 |
Chaban GM, Gerber RB. Ab initio calculations of anharmonic vibrational spectroscopy for hydrogen fluoride (HF)n (n = 3, 4) and mixed hydrogen fluoride/water (HF)n(H2O)n (n = 1, 2, 4) clusters. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 58: 887-98. PMID 11991501 DOI: 10.1016/S1386-1425(01)00676-X |
0.415 |
|
| 2002 |
Jungwirth P, Gerber RB, Ratner MA. Quantum simulations of vibrational dephasing of molecules in a cryogenic environment: HArF in an argon cluster Israel Journal of Chemistry. 42: 157-162. DOI: 10.1560/B2R2-Bmua-Am1L-Hcmb |
0.601 |
|
| 2002 |
Matsunaga N, Chaban GM, Gerber RB. Degenerate perturbation theory corrections for the vibrational self-consistent field approximation: Method and applications The Journal of Chemical Physics. 117: 3541-3547. DOI: 10.1063/1.1494978 |
0.707 |
|
| 2002 |
Yang H, Wright NJ, Gagnon AM, Gerber RB, Finlayson-Pitts BJ. An upper limit to the concentration of an SO2 complex at the air-water interface at 298 K: Infrared experiments and ab initio calculations Physical Chemistry Chemical Physics. 4: 1832-1838. DOI: 10.1039/B108907B |
0.349 |
|
| 2002 |
Gregurick SK, Chaban GM, Gerber RB. Ab Initio and Improved Empirical Potentials for the Calculation of the Anharmonic Vibrational States and Intramolecular Mode Coupling ofN-Methylacetamide The Journal of Physical Chemistry A. 106: 8696-8707. DOI: 10.1021/Jp025633+ |
0.788 |
|
| 2001 |
Cohen A, Niv MY, Gerber RB. Formation of novel rare-gas-containing molecules by molecular photodissociation in clusters. Faraday Discussions. 269-80; discussion 2. PMID 11605271 DOI: 10.1039/B009987M |
0.45 |
|
| 2001 |
Chaban GM, Gerber RB. Anharmonic vibrational spectroscopy of the glycine–water complex: Calculations for ab initio, empirical, and hybrid quantum mechanics/molecular mechanics potentials The Journal of Chemical Physics. 115: 1340-1348. DOI: 10.1063/1.1379040 |
0.43 |
|
| 2001 |
Wright NJ, Gerber RB. Extending the vibrational self-consistent method: Using a partially separable wave function for calculating anharmonic vibrational states of polyatomic molecules The Journal of Chemical Physics. 114: 8763-8768. DOI: 10.1063/1.1357439 |
0.377 |
|
| 2001 |
Chaban G, Gerber RB, Korolkov MV, Manz J, Niv MY, Schmidt B. Photodissociation Dynamics of Molecular Fluorine in an Argon Matrix Induced by Ultrashort Laser Pulses† The Journal of Physical Chemistry A. 105: 2770-2782. DOI: 10.1021/Jp004163L |
0.354 |
|
| 2000 |
Knipping EM, Lakin MJ, Foster KL, Jungwirth P, Tobias DJ, Gerber RB, Dabdub D, Finlayson-Pitts BJ. Experiments and simulations of ion-enhanced interfacial chemistry on aqueous NaCl aerosols Science (New York, N.Y.). 288: 301-6. PMID 10764637 DOI: 10.1126/Science.288.5464.301 |
0.507 |
|
| 2000 |
Baumfalk R, Nahler NH, Buck U, Niv MY, Gerber RB. Photodissociation of HBr adsorbed on the surface and embedded in large Arn clusters The Journal of Chemical Physics. 113: 329-338. DOI: 10.1063/1.481798 |
0.356 |
|
| 2000 |
Wright NJ, Gerber RB. Direct calculation of anharmonic vibrational states of polyatomic molecules using potential energy surfaces calculated from density functional theory The Journal of Chemical Physics. 112: 2598-2604. DOI: 10.1063/1.480833 |
0.431 |
|
| 2000 |
Chase D, Manning M, Morgan JA, Nathanson GM, Gerber RB. Argon scattering from liquid indium: Simulations with embedded atom potentials and experiment Journal of Chemical Physics. 113: 9279-9287. DOI: 10.1063/1.1287715 |
0.33 |
|
| 2000 |
Chaban GM, Jung JO, Gerber RB. Anharmonic Vibrational Spectroscopy of Hydrogen-Bonded Systems Directly Computed from ab Initio Potential Surfaces: (H2O)n,n= 2, 3; Cl-(H2O)n,n= 1, 2; H+(H2O)n,n= 1, 2; H2O−CH3OH The Journal of Physical Chemistry A. 104: 2772-2779. DOI: 10.1021/Jp993391G |
0.429 |
|
| 2000 |
Chaban GM, Jung JO, Gerber RB. Anharmonic Vibrational Spectroscopy of Glycine: Testing of ab Initio and Empirical Potentials The Journal of Physical Chemistry A. 104: 10035-10044. DOI: 10.1021/Jp002297T |
0.379 |
|
| 2000 |
Lundell J, Chaban GM, Gerber RB. Anharmonic Vibrational Spectroscopy Calculations for Novel Rare-Gas-Containing Compounds: HXeH, HXeCl, HXeBr, and HXeOH The Journal of Physical Chemistry A. 104: 7944-7949. DOI: 10.1021/Jp000786N |
0.419 |
|
| 2000 |
Gerber R, Korolkov MV, Manz J, Niv MY, Schmidt B. A reflection principle for the control of molecular photodissociation in solids: model simulation for F2 in Ar Chemical Physics Letters. 327: 76-84. DOI: 10.1016/S0009-2614(00)00799-5 |
0.357 |
|
| 2000 |
Lundell J, Pettersson M, Khriachtchev L, Räsänen M, Chaban GM, Gerber R. Infrared spectrum of HXeI revisited: anharmonic vibrational calculations and matrix isolation experiments Chemical Physics Letters. 322: 389-394. DOI: 10.1016/S0009-2614(00)00444-9 |
0.405 |
|
| 1999 |
Jungwirth P, Gerber RB. Quantum Molecular Dynamics of Ultrafast Processes in Large Polyatomic Systems. Chemical Reviews. 99: 1583-1606. PMID 11849003 |
0.455 |
|
| 1999 |
Lidar DA, Thirumalai D, Elber R, Gerber RB. Fractal analysis of protein potential energy landscapes Physical Review E. 59: 2231-2243. DOI: 10.1103/PhysRevE.59.2231 |
0.455 |
|
| 1999 |
Chaban GM, Jung JO, Gerber RB. Ab initio calculation of anharmonic vibrational states of polyatomic systems: Electronic structure combined with vibrational self-consistent field The Journal of Chemical Physics. 111: 1823-1829. DOI: 10.1063/1.479452 |
0.414 |
|
| 1999 |
Niv MY, Krylov AI, Gerber RB, Buck U. Photodissociation of HCI adsorbed on the surface of an Ar12 cluster: Nonadiabatic molecular dynamics simulations Journal of Chemical Physics. 110: 11047-11053. DOI: 10.1063/1.479041 |
0.572 |
|
| 1999 |
Jungwirth P, Roeselová M, Gerber RB. Optimal coordinates for separable approximations in quantum dynamics of polyatomic systems: Coordinate choice criteria and error estimates The Journal of Chemical Physics. 110: 9833-9841. DOI: 10.1063/1.478037 |
0.538 |
|
| 1998 |
Harvey JN, Jung JO, Gerber RB. Ultraviolet spectroscopy of water clusters: Excited electronic states and absorption line shapes of (H2O)n, n=2–6 The Journal of Chemical Physics. 109: 8747-8750. DOI: 10.1063/1.477542 |
0.585 |
|
| 1997 |
Jungwirth P, Fredj E, Gerber RB. Quantum molecular dynamics of large systems beyond separable approximation: The configuration interaction classical separable potential method The Journal of Chemical Physics. 107: 8963-8974. DOI: 10.1063/1.475188 |
0.562 |
|
| 1997 |
Krylov AI, Gerber RB. Photodissociation dynamics of HCI in solid Ar: Cage exit, nonadiabatic transitions, and recombination Journal of Chemical Physics. 106: 6574-6587. DOI: 10.1063/1.473657 |
0.572 |
|
| 1997 |
Niv MY, Krylov AI, Gerber RB. Photodissociation, electronic relaxation and recombination of HCl in Arn(HCl) clusters: Non-adiabatic molecular dynamics simulations Faraday Discussions. 108: 243-254. DOI: 10.1039/A705649D |
0.573 |
|
| 1997 |
Gregurick SK, Fredj E, Elber R, Gerber RB. Vibrational spectroscopy of peptides and peptide-water complexes: Anharmonic coupled-mode calculations Journal of Physical Chemistry B. 101: 8595-8606. DOI: 10.1021/Jp971587F |
0.658 |
|
| 1997 |
Roitberg AE, Gerber RB, Ratner MA. A Vibrational Eigenfunction of a Protein: Anharmonic Coupled-Mode Ground and Fundamental Excited States of BPTI The Journal of Physical Chemistry B. 101: 1700-1706. DOI: 10.1021/Jp9629194 |
0.595 |
|
| 1997 |
Jungwirth P, Fredj E, Ždánská P, Gerber R. Quantum dynamics of large polyatomic systems using classical separable potentials Computers & Chemistry. 21: 419-429. DOI: 10.1016/S0097-8485(97)00016-8 |
0.556 |
|
| 1996 |
Jung JO, Gerber RB. Vibrational wave functions and spectroscopy of (H2O)n,n=2,3,4,5: Vibrational self‐consistent field with correlation corrections The Journal of Chemical Physics. 105: 10332-10348. DOI: 10.1063/1.472960 |
0.404 |
|
| 1996 |
Norris LS, Ratner MA, Roitberg AE, Gerber RB. Mo/ller–Plesset perturbation theory applied to vibrational problems The Journal of Chemical Physics. 105: 11261-11267. DOI: 10.1063/1.472922 |
0.56 |
|
| 1996 |
Jung JO, Gerber RB. Vibrational wave functions and energy levels of large anharmonic clusters: A vibrational SCF study of (Ar)13 The Journal of Chemical Physics. 105: 10682-10690. DOI: 10.1063/1.472876 |
0.401 |
|
| 1996 |
Krylov AI, Gerber RB, Coalson RD. Nonadiabatic dynamics and electronic energy relaxation of Cl(2P) atoms in solid Ar Journal of Chemical Physics. 105: 4626-4635. DOI: 10.1063/1.472305 |
0.679 |
|
| 1996 |
Jungwirth P, Fredj E, Gerber RB. Ultrafast quantum dynamics and resonance Raman spectroscopy of photoexcited I2(B) in large argon and xenon clusters The Journal of Chemical Physics. 104: 9332-9339. DOI: 10.1063/1.471678 |
0.584 |
|
| 1996 |
Jungwirth P, Gerber RB. Quantum dynamics simulations of nonadiabatic processes in many‐atom systems: Photoexcited Ba(Ar)10 and Ba(Ar)20 clusters The Journal of Chemical Physics. 104: 5803-5814. DOI: 10.1063/1.471312 |
0.578 |
|
| 1996 |
Krylov AI, Gerber RB, Gaveau MA, Mestdagh JM, Schilling B, Visticot JP. Spectroscopy, polarization and nonadiabatic dynamics of electronically excited Ba(Ar)n clusters: Theory and experiment Journal of Chemical Physics. 104: 3651-3663. DOI: 10.1063/1.471021 |
0.53 |
|
| 1995 |
Roitberg A, Gerber RB, Elber R, Ratner MA. Anharmonic wave functions of proteins: quantum self-consistent field calculations of BPTI. Science (New York, N.Y.). 268: 1319-22. PMID 7539156 DOI: 10.1126/Science.7539156 |
0.749 |
|
| 1995 |
Hintenender M, Rebentrost F, Gerber RB, Kosloff R. Molecular dynamics simulation of the photodissociation of adsorbed HCl on a MgO (001) surface The Journal of Chemical Physics. 102: 578-584. DOI: 10.1063/1.469438 |
0.315 |
|
| 1995 |
Jungwirth P, Gerber RB. Quantum dynamics of large polyatomic systems using a classically based separable potential method The Journal of Chemical Physics. 102: 6046-6056. DOI: 10.1063/1.469339 |
0.582 |
|
| 1995 |
Jungwirth P, Gerber RB. Quantum dynamics of many‐atom systems by the classically based separable potential (CSP) method: Calculations for I−(Ar)12in full dimensionality The Journal of Chemical Physics. 102: 8855-8864. DOI: 10.1063/1.468939 |
0.59 |
|
| 1995 |
Li Z, Gerber RB. Electronic excitation dynamics of Li(H2)2: Dissociation mechanisms, lifetimes, and the validity of a hybrid quantum/classical approach The Journal of Chemical Physics. 102: 4056-4062. DOI: 10.1063/1.468533 |
0.386 |
|
| 1994 |
Vegiri A, Alexander MH, Gregurick S, McCoy AB, Gerber RB. Quantum Monte Carlo studies of small B(H2)nclusters The Journal of Chemical Physics. 101: 2577-2591. DOI: 10.1063/1.468432 |
0.792 |
|
| 1994 |
Schmidt B, Gerber RB. Solvation effects on association reactions in microclusters: Classical trajectory study of H+Cl(Ar)n The Journal of Chemical Physics. 101: 343-355. DOI: 10.1063/1.468141 |
0.373 |
|
| 1994 |
McCoy AB, Gerber RB, Ratner MA. A quantitative approximation for the quantum dynamics of hydrogen transfer: Transition state dynamics and decay in ClHCl− The Journal of Chemical Physics. 101: 1975-1987. DOI: 10.1063/1.467707 |
0.399 |
|
| 1994 |
Roitberg AE, Gerber RB, Ratner MA. A perturbed‐mean‐field approach to the decay rates of excited vibrational states in extended systems: An application toI2(Ne)n The Journal of Chemical Physics. 100: 4355-4366. DOI: 10.1063/1.466318 |
0.616 |
|
| 1994 |
Krylov AI, Gerber RB. Photodissociation of ICN in solid and in liquid Ar: Dynamics of the cage effect and of excited-state isomerization The Journal of Chemical Physics. 100: 4242-4252. DOI: 10.1063/1.466306 |
0.539 |
|
| 1994 |
Krylov AI, Gerber RB, Apkarian VA. Adiabatic approximation and non-adiabatic effects for open-shell atoms in an inert solvent: F atoms in solid Kr Chemical Physics. 189: 261-272. DOI: 10.1016/0301-0104(94)00322-X |
0.425 |
|
| 1994 |
Krylov AI, Gerber RB. Reorientation dynamics of electronic orbitals in condensed phases. Simulations of F(2P) atoms in solid Kr Chemical Physics Letters. 231: 395-400. DOI: 10.1016/0009-2614(94)01293-8 |
0.491 |
|
| 1994 |
Li Z, Gerber R. Survival of weakly bound quantum clusters in collisions with atoms Chemical Physics Letters. 229: 650-656. DOI: 10.1016/0009-2614(94)01119-2 |
0.351 |
|
| 1993 |
Bowen HF, Kouri DJ, Mowrey RC, Yinnon AT, Gerber RB. Molecule–corrugated surface collisions: Converged close coupling wave packet and quasiclassical trajectory calculations for N2 scattering from corrugated lattices The Journal of Chemical Physics. 99: 704-720. DOI: 10.1063/1.465743 |
0.362 |
|
| 1993 |
Li Z, Gerber RB. Treatment of zero‐point motions in cluster dynamics: Semiclassical time‐dependent self‐consistent‐field simulation of (Ne)N The Journal of Chemical Physics. 99: 8637-8643. DOI: 10.1063/1.465587 |
0.411 |
|
| 1989 |
Horn TR, Gerber RB, Ratner MA. Vibrational states of very floppy clusters: Approximate separability and the choice of good curvilinear coordinates for XeHe2, I2He The Journal of Chemical Physics. 91: 1813-1823. DOI: 10.1063/1.457086 |
0.312 |
|
| 1986 |
Whaley KB, Nitzan A, Gerber RB. Quantum diffusion of hydrogen on metal surfaces The Journal of Chemical Physics. 84: 5181-5195. DOI: 10.1063/1.450671 |
0.442 |
|
| 1985 |
Moiseyev N, Maniv T, Elber R, Gerber RB. Lifetimes of rotational resonances in molecule-surface scattering quantum versus classical results Molecular Physics. 55: 1369-1381. DOI: 10.1080/00268978500102071 |
0.649 |
|
| 1985 |
Elber R, Gerber RB, Kouri DJ. Multiple collision model for high energy molecular dissociation on surfaces: Effects of corrugation and of phonon participation Chemical Physics. 97: 345-356. DOI: 10.1016/0301-0104(85)87043-9 |
0.656 |
|
| 1985 |
Elber R, Gerber RB. Multiple-collision model for molecular dissociation in impact on solid surfaces Chemical Physics. 92: 363-379. DOI: 10.1016/0301-0104(85)85031-X |
0.649 |
|
| 1985 |
Elber R, Gerber RB. Excitation of molecular rotation and of solid vibrations in high-energy collisions of I2 with MgO(100) Chemical Physics Letters. 119: 269-274. DOI: 10.1016/0009-2614(85)80415-2 |
0.683 |
|
| 1985 |
Kolodney E, Amirav A, Elber R, Gerber RB. Large energy transfer in hyperthermal heavy-atom-surface scattering: A study of Hg/MgO(100) Chemical Physics Letters. 113: 303-306. DOI: 10.1016/0009-2614(85)80265-7 |
0.642 |
|
| 1985 |
BUCH V, GERBER RB, RATNER MA. ChemInform Abstract: A STATISTICAL WAVE FUNCTION MODEL FOR CARBON-HYDROGEN/CARBON-DEUTERIUM OVERTONE LINEWIDTHS: APPLICATION TO BENZENE, BENZENE-D6, BENZENE-D5 AND PENTAFLUOROBENZENE Chemischer Informationsdienst. 16. DOI: 10.1002/Chin.198509041 |
0.515 |
|
| 1984 |
Buch V, Gerber RB, Ratner MA. A statistical wave function model for C–H/C–D overtone linewidths: Application to C6H6, C6D6, C6HD5, C6HF5 The Journal of Chemical Physics. 81: 3393-3399. DOI: 10.1063/1.448090 |
0.593 |
|
| 1984 |
Benjamin I, Buch V, Gerber R, Levine R. Spacings distribution for highly excited vibrational states: Role of dynamical symmetry Chemical Physics Letters. 107: 515-521. DOI: 10.1016/S0009-2614(84)85149-0 |
0.66 |
|
| 1984 |
Kolodney E, Amirav A, Elber R, Gerber RB. Dissociaton and energy transfer in molecular impact on surfaces: Experimental and theoretical studies of I2/Mg(100) and I2/sapphire Surface Science. 148: 153-154. DOI: 10.1016/0039-6028(84)90040-2 |
0.65 |
|
| 1984 |
Gerber RB, Elber R. Centrifugal mechanism for molecular dissociation in high-energy collisions with solid surfaces Chemical Physics Letters. 107: 141-144. DOI: 10.1016/0009-2614(84)85688-2 |
0.681 |
|
| 1984 |
Kolodney E, Amirav A, Elber R, Gerber RB. Energy transfer and dissociation in collisions of I2 with MgO(100) Chemical Physics Letters. 111: 366-371. DOI: 10.1016/0009-2614(84)85522-0 |
0.679 |
|
| 1983 |
Schatz GC, Buch V, Ratner MA, Gerber RB. Dissociation dynamics of vibrationally excited van der Waals clusters: I2XY → I2+X+Y (X, Y=He, Ne) The Journal of Chemical Physics. 79: 1808-1822. DOI: 10.1063/1.446026 |
0.608 |
|
| 1983 |
Gerber RB, Elber R. Vibrational and rotational excitation in high-energy molecule-surface collisions: Dominance of the rotational mode Chemical Physics Letters. 102: 466-470. DOI: 10.1016/0009-2614(83)87448-X |
0.683 |
|
| 1983 |
Elber R, Gerber RB. Dissociation dynamics in high-energy molecule-surface collisions: The dissociation rainbow effect Chemical Physics Letters. 97: 4-8. DOI: 10.1016/0009-2614(83)87172-3 |
0.684 |
|
| 1983 |
Buch V, Gerber R, Ratner M. Dissociation dynamics of Ar3 in the time-dependent self-consistent field (TDSCF) approximation Chemical Physics Letters. 101: 44-48. DOI: 10.1016/0009-2614(83)80302-9 |
0.589 |
|
| 1982 |
Buch V, Ratner M, Gerber R. Properties of vibrationally excited polyatomic molecules and their energy variation : transition moment and energy spacing distributions Molecular Physics. 46: 1129-1140. DOI: 10.1080/00268978200101851 |
0.588 |
|
| 1982 |
Gerber RB, Buch V, Ratner MA. Time‐dependent self‐consistent field approximation for intramolecular energy transfer. I. Formulation and application to dissociation of van der Waals molecules The Journal of Chemical Physics. 77: 3022-3030. DOI: 10.1063/1.444225 |
0.651 |
|
| 1982 |
Buch V, Gerber RB, Ratner MA. Distributions of energy spacings and wave function properties in vibrationally excited states of polyatomic molecules. I. Numerical experiments on coupled Morse oscillators The Journal of Chemical Physics. 76: 5397-5404. DOI: 10.1063/1.442886 |
0.577 |
|
| 1982 |
Gerber R, Ratner M, Buch V. Simplified time-dependent self-consistent field approximation for intramolecular dynamics Chemical Physics Letters. 91: 173-177. DOI: 10.1016/0009-2614(82)83635-X |
0.611 |
|
| 1982 |
Gerber R, Buch V, Ratner M. Statistical wavefunction method for highly excited vibrational states of polyatomic molecules Chemical Physics Letters. 89: 171-173. DOI: 10.1016/0009-2614(82)83396-4 |
0.624 |
|
| 1981 |
Buch V, Ratner M, Gerber R. A semiclassical approximation for matrix elements involving non-orthogonal bound states Molecular Physics. 42: 497-500. DOI: 10.1080/00268978100100421 |
0.528 |
|
| 1980 |
Gerber RB, Buch V, Buck U, Maneke G, Schleusener J. Direct Inversion of Rotationally Inelastic Cross Sections: Determination of the Anisotropic Ne-D2Potential Physical Review Letters. 44: 1397-1400. DOI: 10.1103/Physrevlett.44.1397 |
0.539 |
|
| 1980 |
Gerber RB, Buch V, Buck U. Direct inversion method for obtaining anisotropic potentials from rotationally inelastic and elastic cross sections The Journal of Chemical Physics. 72: 3596-3603. DOI: 10.1063/1.439620 |
0.585 |
|
| 1980 |
Ratner MA, Buch V, Gerber R. The semiclassical self-consistent-field (SC-SCF) approach to energy levels of coupled vibrational modes. II. The semiclassical state-interaction procedure Chemical Physics. 53: 345-356. DOI: 10.1016/0301-0104(80)85123-8 |
0.585 |
|
| 1978 |
Gerber RB, Berkowitz M, Yakhot V. Librational relaxation of molecular impurities in host crystals Molecular Physics. 36: 355-363. DOI: 10.1080/00268977800101621 |
0.493 |
|
| 1977 |
Gerber RB, Berkowitz M. Role of rotational and translational local modes in vibrational relaxation in solids: A study of NH and ND in solid Ar Physical Review Letters. 39: 1000-1004. DOI: 10.1103/PhysRevLett.39.1000 |
0.552 |
|
| 1975 |
Yakhot V, Berkowitz M, Gerber RB. Theory of excimer vibrational relaxation and U.V. emission in solid neon Chemical Physics. 10: 61-66. DOI: 10.1016/0301-0104(75)85007-5 |
0.527 |
|
| 1975 |
Yakhot V, Gerber RB. Excimer emission spectrum in noble gas systems Chemical Physics. 8: 366-370. DOI: 10.1016/0301-0104(75)80146-7 |
0.486 |
|
| 1972 |
Gerber RB, Karplus M. On the Determination of the Phases of Electromagnetic Scattering Amplitudes from Experimental Data The Journal of Chemical Physics. 56: 1921-1936. DOI: 10.1063/1.1677477 |
0.458 |
|
| 1970 |
Gerber RB, Karplus M. Determination of the Phase of the Scattering Amplitude from the Differential Cross Section Physical Review D. 1: 998-1012. DOI: 10.1103/Physrevd.1.998 |
0.443 |
|
| 1969 |
Gerber RB, Karplus M. Upper Bounds on Many‐Channel Scattering Phase Shifts by an Adiabatic‐Type Approximation The Journal of Chemical Physics. 51: 2726-2734. DOI: 10.1063/1.1672397 |
0.508 |
|
| 1968 |
Coulson C, Gerber R. A lower-bound property of adiabatic phase shifts Molecular Physics. 14: 117-131. DOI: 10.1080/00268976800100131 |
0.555 |
|
| 1968 |
Coulson CA, Gerber RB. Effects of complex-valued electronic wave functions on nuclear motions International Journal of Quantum Chemistry. 2: 607-640. DOI: 10.1002/QUA.560020504 |
0.554 |
|
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