A computational study of the mechanism of palladium insertion into alkynyl and aryl carbon–fluorine bondsElectronic supplementary information (ESI) available: full coordinates for all geometries and normal mode animations. See http://www.rsc.org/suppdata/p2/b1/b108727b/

UV induced proton transfer in thioacetamide: first observation of thiol form of simple thioamideElectronic supplementary information (ESI): Tables S1 and S2 provide internal coordinates used in the normal mode analysis for the thione and thiol tautomers of thioacetamide. Atom numbering is given in Scheme S1. Infrared spectra of thioacetamide isolated in N2 and Ar matrices are compared in Figs. S1 and S2 with the spectra theoretically predicted at the DFT level. Table S3 provides the assignment of the bands observed in the IR spectra of thioacetamide (thione form) isolated in Ar and N2 matrices. The theoretically calculated spectra of four conformers of thioacetamide in the thiol tautomeric form are presented in Tables S4–S7. Optimised geometries of thioacetamide isomers are given in Table S8 and the relative energies calculated for these isomers are presented in Table S9. See http://www.rsc.org/suppdata/cp/b3/b300793f/

Physical Chemistry Chemical Physics ◽

10.1039/b300793f ◽

2003 ◽

Vol 5 (8) ◽

pp. 1524-1529 ◽

Cited By ~ 16

Author(s):

Leszek Lapinski ◽

Hanna Rostkowska ◽

Artem Khvorostov ◽

Maciej J. Nowak

Keyword(s):

Proton Transfer ◽

Ir Spectra ◽

Normal Mode ◽

Infrared Spectra ◽

Tautomeric Form ◽

Normal Mode Analysis ◽

Supplementary Information ◽

Mode Analysis ◽

Internal Coordinates ◽

Thiol Form

Synthesis of the RuIV amido complex [TpRu(CO)(PPh3)(NHPh)][OTf]2 (Tp = hydridotris(pyrazolyl)borate; OTf = trifluoromethanesulfonate) and deprotonation to form an octahedral and d4 imido complex: computational study of RuIV–imido bondingElectronic supplementary information (ESI) available: experimental procedures; Table 1 comparing calculated structural parameters for complex 2 versus data from the CSD; references. See http://www.rsc.org/suppdata/cc/b1/b110999e/

Chemical Communications ◽

10.1039/b110999e ◽

2002 ◽

pp. 372-373 ◽

Cited By ~ 5

Author(s):

K. N. Jayaprakash ◽

Aaron M. Gillepsie ◽

T. Brent Gunnoe ◽

David P. White

Keyword(s):

Computational Study ◽

Structural Parameters ◽

Supplementary Information ◽

Versus Data

Hydration of neurotransmitters: a spectroscopic and computational study of ephedrine and its diastereoisomer pseudoephedrineElectronic supplementary information (ESI) available: Calculated (B3LYP/6-31+G*) infra-red frequencies and intensities for singly and doubly hydrated clusters of ephedrine and pseudoephedrine. See http://www.rsc.org/suppdata/cp/b2/b203846c/

Physical Chemistry Chemical Physics ◽

10.1039/b203846c ◽

2002 ◽

Vol 4 (15) ◽

pp. 3566-3574 ◽

Cited By ~ 40

Author(s):

Patrick Butz ◽

Romano T. Kroemer ◽

Neil A. Macleod ◽

John P. Simons

Keyword(s):

Computational Study ◽

Supplementary Information ◽

Infra Red ◽

Hydrated Clusters

Computational study on the electrocyclic reactions of [16]annuleneElectronic supplementary information (ESI) available: cartesian coordinates of all the equilibrium and transition structures optimized at the B3LYP/6-31G(d) level. See http://www.rsc.org/suppdata/ob/b3/b304654k/

Organic & Biomolecular Chemistry ◽

10.1039/b304654k ◽

2003 ◽

Vol 1 (15) ◽

pp. 2748 ◽

Cited By ~ 4

Author(s):

Ho-Lam Lee ◽

Wai-Kee Li

Keyword(s):

Computational Study ◽

Supplementary Information ◽

Cartesian Coordinates ◽

Electrocyclic Reactions ◽

Transition Structures

Matrix isolation, time-resolved IR, and computational study of the photochemistry of benzoyl azideDedicated to Professor Dr Z. R. Grabowski and Professor Dr J. Wirz on the occasions of their 75th and 60th birthdays.Electronic supplementary information (ESI) available: Cartesian coordinates and details of the CASSCF/CASPT2 calculations, details of the excited-state calculations on formylnitrene, the full IR spectra, additional results from the TRIR experiments and two tables with results from CASPT2 calculations with different level shifts. See http://www.rsc.org/suppdata/cp/b2/b209775c/

Physical Chemistry Chemical Physics ◽

10.1039/b209775c ◽

2002 ◽

Vol 5 (6) ◽

pp. 1010-1018 ◽

Cited By ~ 76

Author(s):

Elena A. Pritchina ◽

Nina P. Gritsan ◽

Alexander Maltsev ◽

Thomas Bally ◽

Tom Autrey ◽

...

Keyword(s):

Excited State ◽

Ir Spectra ◽

Computational Study ◽

Matrix Isolation ◽

Supplementary Information ◽

Time Resolved ◽

Cartesian Coordinates ◽

Level Shifts ◽

Caspt2 Calculations

Computational study of electrophilic addition to acrylate anion:cyclic halonium is the transition structure for degenerate rearrangement of α-lactonesElectronic supplementary information (ESI) available: Cartesian coordinates for optimised geometries. See http://www.rsc.org/suppdata/cc/b2/b200900e/

Chemical Communications ◽

10.1039/b200900e ◽

2002 ◽

pp. 732-733 ◽

Cited By ~ 4

Author(s):

Giuseppe D. Ruggiero ◽

Ian H. Williams

Keyword(s):

Computational Study ◽

Electrophilic Addition ◽

Supplementary Information ◽

Transition Structure ◽

Cartesian Coordinates ◽

Degenerate Rearrangement

Anharmonically-coupled local mode to normal mode Hamiltonian transformations: beyond the x, K-relations

Molecular Physics ◽

10.1080/00268979809482267 ◽

1998 ◽

Vol 93 (5) ◽

pp. 821-830

Author(s):

M.M. LAW ◽

J.L. DUNCAN

Keyword(s):

Normal Mode ◽

Local Mode

Computational Study on Joint Visual Attention How with Intentional Agency by Serial Architecture with Goals and Means

PsycEXTRA Dataset ◽

10.1037/e428862008-001 ◽

2008 ◽

Author(s):

Konno Takeshi ◽

Hashimoto Takashi

Keyword(s):

Visual Attention ◽

Computational Study ◽

Joint Visual Attention ◽

Intentional Agency

Computational Study of Site-Specific Correlations among Oxygen Reduction Intermediates on Pd3Y (111)

Journal of Advanced Catalysis Science and Technology ◽

10.15379/2408-9834.2014.01.02.1 ◽

2014 ◽

Vol 1 (2) ◽

pp. 1-9 ◽

Cited By ~ 1

Author(s):

Masoud Aryanpour ◽

Keyword(s):

Oxygen Reduction ◽

Computational Study ◽

Site Specific

Stress transfer characteristics of sheathed strand in prestressed concrete beams: computational study

PCI Journal ◽

10.15554/pcij.06012014.95.109 ◽

2014 ◽

Vol 59 (3) ◽

pp. 95-109 ◽

Cited By ~ 3

Author(s):

Rigoberto Burgueño ◽

Yi Sun

Keyword(s):

Prestressed Concrete ◽

Concrete Beams ◽

Computational Study ◽

Stress Transfer ◽

Transfer Characteristics