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Results: 1-25/38
Authors:
Kozlowski, PM
Vogel, KM
Zgierski, MZ
Spiro, TG
Citation: Pm. Kozlowski et al., Steric contributions to CO binding in heme proteins: a density functional analysis of FeCO vibrations and deformability, J PORPHYR P, 5(3), 2001, pp. 312-322
Authors:
Negri, F
Zgierski, MZ
Citation: F. Negri et Mz. Zgierski, The effect of substituents on the vibronic structure of the electronic spectra of alpha,omega-dithienylpolyenes: A computational study, J CHEM PHYS, 115(3), 2001, pp. 1298-1311
Authors:
Rybarczyk-Pirek, AJ
Zgierski, MZ
Citation: Aj. Rybarczyk-pirek et Mz. Zgierski, Intermolecular forces and conformational change upon crystallization: The case of phosphorobenzopyrane derivatives, J CHEM PHYS, 115(20), 2001, pp. 9346-9351
Authors:
Zgierski, MZ
Citation: Mz. Zgierski, Theoretical study of photochromism of N-salicylidene-alpha-methylbenzylamine, J CHEM PHYS, 115(18), 2001, pp. 8351-8358
Authors:
Andruniow, T
Kozlowski, PM
Zgierski, MZ
Citation: T. Andruniow et al., Theoretical analysis of electronic absorption spectra of vitamin B-12 models, J CHEM PHYS, 115(16), 2001, pp. 7522-7533
Authors:
Lochbrunner, S
Schultz, T
Schmitt, M
Shaffer, JP
Zgierski, MZ
Stolow, A
Citation: S. Lochbrunner et al., Dynamics of excited-state proton transfer systems via time-resolved photoelectron spectroscopy, J CHEM PHYS, 114(6), 2001, pp. 2519-2522
Authors:
Blanchet, V
Zgierski, MZ
Stolow, A
Citation: V. Blanchet et al., Electronic continua in time-resolved photoelectron spectroscopy. I. Complementary ionization correlations, J CHEM PHYS, 114(3), 2001, pp. 1194-1205
Authors:
Schmitt, M
Lochbrunner, S
Shaffer, JP
Larsen, JJ
Zgierski, MZ
Stolow, A
Citation: M. Schmitt et al., Electronic continua in time-resolved photoelectron spectroscopy. II. Corresponding ionization correlations, J CHEM PHYS, 114(3), 2001, pp. 1206-1213
Authors:
Fernandez-Ramos, A
Smedarchina, Z
Siebrand, W
Zgierski, MZ
Citation: A. Fernandez-ramos et al., Dynamics of the water-catalyzed phototautomerization of 7-azaindole, J CHEM PHYS, 114(17), 2001, pp. 7518-7526
Authors:
Spiro, TG
Zgierski, MZ
Kozlowski, PM
Citation: Tg. Spiro et al., Stereoelectronic factors in CO, NO and O-2 binding to heme from vibrational spectroscopy and DFT analysis, COORD CH RE, 219, 2001, pp. 923-936
Authors:
Siebrand, W
Zgierski, MZ
Citation: W. Siebrand et Mz. Zgierski, Theoretical study of the structure of phenol-ammonia complexes subject to proton transfer, CHEM P LETT, 334(1-3), 2001, pp. 127-135
Authors:
Andruniow, T
Zgierski, MZ
Kozlowski, PM
Citation: T. Andruniow et al., Theoretical determination of the Co-C bond energy dissociation in cobalamins, J AM CHEM S, 123(11), 2001, pp. 2679-2680
Authors:
Andruniow, T
Zgierski, MZ
Kozlowski, PM
Citation: T. Andruniow et al., Density functional theory analysis of stereoelectronic properties of cobalamins, J PHYS CH B, 104(46), 2000, pp. 10921-10927
Authors:
Kozlowski, PM
Spiro, TG
Zgierski, MZ
Citation: Pm. Kozlowski et al., DFT study of structure and vibrations in low-lying spin states of five-coordinated deoxyheme model, J PHYS CH B, 104(45), 2000, pp. 10659-10666
Authors:
Rush, TS
Kozlowski, PM
Piffat, CA
Kumble, R
Zgierski, MZ
Spiro, TG
Citation: Ts. Rush et al., Computational modeling of metalloporphyrin structure and vibrational spectra: Porphyrin ruffling in NiTPP, J PHYS CH B, 104(20), 2000, pp. 5020-5034
Authors:
Blanchet, V
Lochbrunner, S
Schmitt, M
Shaffer, JP
Larsen, JJ
Zgierski, MZ
Seideman, T
Stolow, A
Citation: V. Blanchet et al., Towards disentangling coupled electronic-vibrational dynamics in ultrafastnon-adiabatic processes, FARADAY DIS, (115), 2000, pp. 33-48
Authors:
Andruniow, T
Pawlikowski, M
Zgierski, MZ
Citation: T. Andruniow et al., Density functional study of absorption and resonance Raman spectra of pyromellitic diahydride (PMDA) anion, J PHYS CH A, 104(4), 2000, pp. 845-851
Authors:
Hudson, BS
Tse, JS
Zgierski, MZ
Parker, SF
Braden, DA
Middleton, C
Citation: Bs. Hudson et al., The inelastic incoherent neutron spectrum of crystalline oxamide: experiment and simulation of a solid, CHEM PHYS, 261(1-2), 2000, pp. 249-260
Authors:
Fernandez-Ramos, A
Smedarchina, Z
Zgierski, MZ
Citation: A. Fernandez-ramos et al., Direct-dynamics approach to catalytic effects: The tautomerization of 3-hydroxyisoquinoline as a test case, J CHEM PHYS, 113(7), 2000, pp. 2662-2670
Authors:
Fernandez-Ramos, A
Smedarchina, Z
Siebrand, W
Zgierski, MZ
Citation: A. Fernandez-ramos et al., A direct-dynamics study of the zwitterion-to-neutral interconversion of glycine in aqueous solution, J CHEM PHYS, 113(21), 2000, pp. 9714-9721
Authors:
Zgierski, MZ
Grabowska, A
Citation: Mz. Zgierski et A. Grabowska, Theoretical approach to photochromism of aromatic Schiff bases: A minimal chromophore salicylidene methylamine, J CHEM PHYS, 113(18), 2000, pp. 7845-7852
Authors:
Zgierski, MZ
Grabowska, A
Citation: Mz. Zgierski et A. Grabowska, Photochromism of salicylideneaniline (SA). How the photochromic transient is created: A theoretical approach, J CHEM PHYS, 112(14), 2000, pp. 6329-6337
Authors:
East, ALL
Liu, H
Lim, EC
Jensen, P
Dechene, I
Zgierski, MZ
Siebrand, W
Bunker, PR
Citation: All. East et al., Toluene internal-rotation: Measurement and simulation of the high-resolution S-1-S-0 fluorescence excitation spectrum at 0.5 K, J CHEM PHYS, 112(1), 2000, pp. 167-175
Authors:
Vogel, KM
Kozlowski, PM
Zgierski, MZ
Spiro, TG
Citation: Km. Vogel et al., Role of the axial ligand in heme-CO backbonding; DFT analysis of vibrational data, INORG CHIM, 297(1-2), 2000, pp. 11-17
Authors:
Andruniow, T
Zgierski, MZ
Kozlowski, PM
Citation: T. Andruniow et al., DFT-SQM force field for cobalt corrinoids, CHEM P LETT, 331(5-6), 2000, pp. 502-508