K. Morokuma

Theory-experiment relationship of the ``shrinking hot giant'' road of dynamic fullerene self-assembly in hot carbon vapor (2007)

Irle, S., Zheng, G., Wang, Z., Morokuma, K.

Though subject to intensive studies, the formation mechanism of buckminsterfullerene C-60 and related higher fullerenes has long evaded discovery. To elucidate their atomistic self-assembly...

Ion-Molecule Rate Constants and Branching Ratios for the Reaction of N(3)+ + O(2) From 120 to 1400 K (2006)

Popovic, Svetozar, Midey, Anthony J., Williams, Skip, Fernandez, Abel I., Viggiano, A. A., Zhang, Peng, ...

The kinetics of the reaction of N3(+) with O2 has been studied from 120 to 1400 K using both a selected ion flow tube and high-temperature flowing afterglow. The rate constant decreases from 120 K to...

Reaction of H2 with a Binuclear Zirconium Dinitrogen Complex - Evaluation of Theoretical Models and Hybrid Approaches (2006)

Yates, BF, Basch, H, Musaev, DG, Morokuma, K

Electronic structure 1,3,5-triaminobenxene trication and related triradicals: Doublet versus quartet ground state (2005)

Dutta, A, Morokuma, K

Quantum chemical calculations have been carried out to determine the electronic ground state of the parent 1,3,5-triaminobenzene trication triradical (TAB(3+), C6H9N33+) containing a six-membered 3...

Calculation of NMR chemical shifts in carbohydrates with ONIOM: A study of the conformers of beta-D-glucopyranose (2003)

Rickard, G.A., Karadakov, P.B., Webb, G.A., Morokuma, K.

The two-layer ONIOM2(MP2-GIAO:HF-GIAO) (our own n-layer integrated molecular orbital and molecular mechanics approach, in which a small model system containing the nuclei of interest is described at...

Copper (II) diamino acid complexes: Quantum chemical computations regarding diastereomeric effects on the energy of complexation (2003)

Zuilhof, H., Morokuma, K.

DIATOM - DIATOM POTENTIAL ENERGY SURFACE FOR THE INTERACTION BETWEEN $CN(A^{2}\Pi)$ AND $H_{2}$ (2001)

Schnupf, U., Morokuma, K., Heaven, M. C.

$^{a}$Y. Chen and M. C. Heaven J. Chem. Phys. 109, 5171 (1998). $^{b}$A. L. Kaledin, M. C. Heaven, and J. M. Bowman J. Chem. Phys. 110, 10380 (1999).

Catalysis research of relevance to carbon management: progress, challenges, and opportunities. (2001)

Arakawa, H., Aresta, M., Armor, J.N., Barteau, M.A., Beckman, E.J., Bell, A.T., ...

Chemical Reviews, 101(2001) S.953-96

Zirconium Catalysts for Nitrogen Fixation - How Good is the Model? (June) (2000)

Yates, BF, Basch, H, Musaev, DG, Morokuma, K

$CL_{3}{^{-}}$ ELECTRON PHOTODETACHMENT SPECTRUM: MEASUREMENT AND ASSIGNMENT (1999)

Kaledin, A. L., Heaven, M. C., Morokuma, K., Neumark, Daniel M.

Author Institution: Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University; Department of Chemistry, University of California

Quantum chemistry literature data base - Supplement 18 - Bibliography of ab initio calculations for 1998 (1999)

Hosoya, H, Yamabe, S, Morokuma, K, Ohno, K, Aoyagi, M, Hada, M, ...

Another look at the mechanism of the concerted 1,3-dipolar cycloaddition of fulminic acid to acetylene (1999)

Chandra, AK, Sakai, S, Morokuma, K

The transition structure and energy barrier for the concerted addition of fulminic acid to acetylene, a prototypical 1,3-dipolar cycloaddition, have been determined using various molecular orbital...

Ion chemistry of NOO+ (1998)

Midey, A. J., Fernandez, A. I., Viggiano, A. A., Zhang, P., Morokuma, K.

The kinetics for the reactions of NOO(+) ions with neutral molecules having ionization potentials (IPs) from 9.27 to 15.58 eV was measured in a selected ion flow tube at 298 K. The NOO+ ions are...

AB INITIO POTENTIAL ENERGY SURFACES FOR THE $I(^{2}P_{3/2})+O_{2}(a^{1}\Delta_{g})\leftrightarrow I(^{2}P_{1/2}) + O_{2}(X^{3}\Sigma^{-}{_{g}})$ ENERGY TRANSFER PROCESS (1998)

Kaledin, A. L., Heaven, M. C., Morokuma, K.

Author Institution: Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University

AB INITIO STUDY OF THE TRICHLORINE RADICAL, $Cl_{3}$ (1997)

Kaledin, A. L., Lawrence, W. G., Heaven, M. C., Cui, Q., Stevens, Jonathan E., Morokuma, K.

$^{h}$A. B. Sannigrahi and Sigrid D. Peyerimhoff, Int. J. Quantum Chem. 30, 413-420(1986).

AB INITIO STUDY OF PHOTODISSOCIATION OF SEVERAL SMALL MOLECULES (1996)

Morokuma, K., Cui, Q.

Author Institution: Emerson Center for Scientific Computation and Department of Chemistry, Emory University

Theoretical aspects of Homogenous Catalysis (1995)

Morokuma, K., Lenthe, J.H. Van

Potential energy surfaces fur $OH(X\ ^{2}\Pi, A\ ^{2}\Sigma^{+})+$ rare gas open shell van der Waals complexes: How well can {ab initio} theory predict them? (1994)

Schnupf, U., Heaven, M. C., Musaev, D. G., Morokuma, K.

1) A.D. Eposti, H.J. Werner, J. Chem. Phys. 93(5), 3351 (1990)

Ab initio calculation of the $CH(X\ ^{2}\Pi, A\ ^{2}\Delta , B\ ^{2}\Sigma^{+}, C\ ^{2}\Sigma^{+}) + Ne (^{1}S)$ potential energy surfaces (1994)

Schnupf, U., Heaven, M. C., Musaev, D. G., Morokuma, K.

Author Institution: Department of Chemistry, Emory University

Structure and dynamics of reactive transition-states - general discussion (1991)

Polanyi, J.C., Neumark, D.M., Schatz, G., Truhlar, D.G., Valentini, J.J., Taylor, H., ...

MOLECULAR INTERACTIONS IN EXCITED STATES (1973)

Iwata, Suehiro, Morokuma, K.

Author Institution: Department of Chemistry, The University of Rochester

MOLECULAR ORBITAL STUDIES OF HYDROGEN BONDS IN EXCITED STATES (1972)

Morokuma, K.

Author Institution: Department of Chemistry, University of Rochester

Simple, speedy, sensitive, and specific serodiagnosis of pertussis by using a particle agglutination test.

Aoyama, T, Kato, T, Takeuchi, Y, Kato, K, Morokuma, K, Hirai, T

We developed a particle agglutination test (KPA) with poly(gamma-methyl L-glutamate) as the solid particle for measurement of pertussis toxin (PT) antibody. In this study, KPA was assessed as a means...

Simple, speedy, sensitive, and specific serodiagnosis of pertussis by using a particle agglutination test.

Aoyama, T, Kato, T, Takeuchi, Y, Kato, K, Morokuma, K, Hirai, T

We developed a particle agglutination test (KPA) with poly(gamma-methyl L-glutamate) as the solid particle for measurement of pertussis toxin (PT) antibody. In this study, KPA was assessed as a means...