kw.\*:("Reaction coordinate")
Results 1 to 25 of 401
Selection :
DFT and MP2 studies on the C2―C2α bond cleavage in thiamin catalysisFRIEDEMANN, Rudolf; TITTMANN, Kai; GOLBIK, Ralph et al.Journal of molecular catalysis. B, Enzymatic. 2009, Vol 61, Num 1-2, pp 36-38, issn 1381-1177, 3 p.Conference Paper
Barrier leights and the position of stationary points along the reaction coordinateMURDOCH, J. R.Journal of the American Chemical Society. 1983, Vol 105, Num 9, pp 2667-2672, issn 0002-7863Article
Relaxation dynamics in the presence of unequally spaced attractors along the reaction coordinateDESPA, F; BERRY, R. S.The European physical journal. D, Atomic, molecular and optical physics (Print). 2001, Vol 16, Num 1-3, pp 55-58, issn 1434-6060Article
Variable reaction coordinate direct RRKM theoryALLEN, W. D; KLIPPENSTEIN, S. J.Berichte der Bunsen-Gesellschaft. 1997, Vol 101, Num 3, pp 423-437, issn 0940-483XConference Paper
Pattern of separatrices and intrinsic reaction coordinates for degenerate thermal rearrangementsFERNANDEZ, A.Theoretica chimica acta. 1985, Vol 67, Num 3, pp 229-233, issn 0040-5744Article
Application of Marcus-like equations to group-transfer reactions: a theoretical test of intrinsic barrier additivity and the squarë relationshipDONNELLA, J; MURDOCH, J. R.Journal of the American Chemical Society. 1984, Vol 106, Num 17, pp 4724-4735, issn 0002-7863Article
Trajectory analysis. I: Theoretical model for nucleophilic attack at π-systems: the stabilizing and destabilizing orbital termsLIOTTA, C. L; BURGESS, E. M; EBERHARDT, W. H et al.Journal of the American Chemical Society. 1984, Vol 106, Num 17, pp 4849-4852, issn 0002-7863Article
Analyzing Kullback-Leibler information profiles : an indication of their chemical relevanceBORGOO, Alex; JAQUE, Pablo; TORO-LABBE, Alejandro et al.PCCP. Physical chemistry chemical physics (Print). 2009, Vol 11, Num 3, pp 476-482, issn 1463-9076, 7 p.Article
Intrinsic reaction coordinates for the dissociation and the isomerization reactions of formaldehydeCHO, S.Bulletin of the Chemical Society of Japan. 1989, Vol 62, Num 4, pp 1330-1332, issn 0009-2673, 3 p.Article
A prodecure for determining reaction paths and saddle pointsBALINT, I; BAN, M. I.International journal of quantum chemistry. 1984, Vol 25, Num 4, pp 667-675, issn 0020-7608Article
Friction dependence of reaction rates in simple barrierless reactionsRAVIPRASAD, G. V; JAYANNAVAR, A. M.Chemical physics letters. 1994, Vol 220, Num 6, pp 353-358, issn 0009-2614Article
A systematic treatment of three dimensional quantum mechanical reaction coordinatesWITRIOL, N. M; HERLING, G. H.Theoretica chimica acta. 1989, Vol 76, Num 5, pp 353-371, issn 0040-5744Article
Proton transfer in solid benzoic acid. Reply to the comment by K. FurićNAGAOKA, S; TERAO, T; IMASHIRO, F et al.Chemical physics letters. 1984, Vol 108, Num 5, pp 524-525, issn 0009-2614Article
Delivery-control in organic reactivitySHERROD, M. J; MENGER, F. M.Tetrahedron letters. 1990, Vol 31, Num 4, pp 459-462, issn 0040-4039, 4 p.Article
Extremum properties of interphase chemical reactions in catalytic systemsSIENIUTYCZ, Stanislaw.Catalysis today. 2003, Vol 79-80, pp 307-313, issn 0920-5861, 7 p.Conference Paper
Intensities of combination IR bands as an indication of the concerted mechanism of proton transfer from acidic hydroxyl groups in zeolites to the ethylene hydrogen-bonded by protonsKAZANSKY, V. B; SUBBOTINA, I. R; JENTOFT, F et al.Journal of catalysis (Print). 2006, Vol 240, Num 1, pp 66-72, issn 0021-9517, 7 p.Article
Activated rate processes : a multidimensional Kramers turnover theoryPOLLAK, E; HERSHKOWITZ, E.Chemical physics. 1994, Vol 180, Num 2-3, pp 191-197, issn 0301-0104Article
Manifestations of spatially dependent friction in classical activated rate processesSTRAUSS, J. B; GOMEZ LLORENTE, J. M; VOTH, G. A et al.The Journal of chemical physics. 1993, Vol 98, Num 5, pp 4082-4097, issn 0021-9606Article
Classical trajectory calculations of chemical reactionsBENITO, R. M; AOIZ, F. J.Studies in physical and theoretical chemistry. 1992, Vol 77, pp 562-591, issn 0167-6881, AArticle
Do inverse dithienylethenes behave as normal ones? A joint spectroscopic and theoretical investigationALOÏSE, Stéphane; SLIWA, Michel; BUNTINX, Guy et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 17, pp 6226-6234, issn 1463-9076, 9 p.Article
The improvement of the TDSCF method for a reaction coordinate coupled to a heat bathBILLING, G. D; JOLICARD, G.Chemical physics letters. 1994, Vol 221, Num 1-2, pp 75-80, issn 0009-2614Article
An MC-SCF study of the S1 and S2 photochemical reactions of benzenePALMER, I. J; RAGAZOS, I. N; BERNARDI, F et al.Journal of the American Chemical Society. 1993, Vol 115, Num 2, pp 673-682, issn 0002-7863Article
Experiences and practical hints on using the DDRP method, illustrated by the example of the H2 + H reactionDÖMÖTÖR, G; BAN, M. I; STACHO, L. L et al.Journal of computational chemistry. 1993, Vol 14, Num 12, pp 1491-1497, issn 0192-8651Article
Theoretical study of the free energy curve as a function of reaction coordinate of electron transfer by the cumulant expansion methodYOSHIMORI, A; KAKITANI, T.The Journal of chemical physics. 1990, Vol 93, Num 7, pp 5140-5146, issn 0021-9606, 7 p.Article
Golden rule treatment of hydrogen-transfer reactions. I: PrinciplesSIEBRAND, W; WILDMAN, T. A; ZGIERSKI, M. Z et al.Journal of the American Chemical Society. 1984, Vol 106, Num 15, pp 4083-4089, issn 0002-7863Article