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1

On Upper Limits of Oxidation-States in Chemistry

HU, Shu-Xian, LI, Wan-Lu, LU, Jun-Bo, BAO, Junwei Lucas, YU, Haoyu S., TRUHLAR, Donald G., GIBSON, John K., MARÇALO, Joaquim, ZHOU, Mingfei, RIEDEL, Sebastian, Schwarz, W. H. Eugen, LI, Jun

Journal:

Angewandte Chemie International Edition

Year:

2018

Language:

english

File:

PDF, 1.37 MB

english, 2018

2

On Upper Limits of Oxidation-States in Chemistry

HU, Shu-Xian, LI, Wan-Lu, LU, Jun-Bo, BAO, Junwei Lucas, YU, Haoyu S., TRUHLAR, Donald G., GIBSON, John K., MARÇALO, Joaquim, ZHOU, Mingfei, RIEDEL, Sebastian, Schwarz, W. H. Eugen, LI, Jun

Journal:

Angewandte Chemie

Year:

2018

Language:

english

File:

PDF, 1.37 MB

english, 2018

3

Chloroform as a Hydrogen Atom Donor in Barton Reductive Decarboxylation Reactions

Ho, Junming, Zheng, Jingjing, Meana-Pañeda, Rubén, Truhlar, Donald G., Ko, Eun Jung, Savage, G. Paul, Williams, Craig M., Coote, Michelle L., Tsanaktsidis, John

Journal:

Journal of Organic Chemistry

Year:

2013

Language:

english

File:

PDF, 582 KB

english, 2013

4

Molecular Modeling of Environmentally Important Processes: Reduction Potentials

Truhlar, Donald G., Cramer, Christopher J., Lewis, Anne, Bumpus, John A.

Journal:

Journal of Chemical Education

Year:

2004

Language:

english

File:

PDF, 205 KB

english, 2004

5

Trapping and Thermal Release of Noble Gases at a Nickel Surface

Truhlar, John F.

Journal:

Journal of Applied Physics

Year:

1970

Language:

english

File:

PDF, 755 KB

english, 1970

6

Quantum mechanism in the photodissociation of NaFH complex: a challenge to semiclassical analysis

Yehuda Zeiri, Gil Katz, Ronnie Kosloff, Maria S. Topaler, Donald G. Truhlar, John C. Polanyi

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 116 KB

english, 1999

7

Storage management strategies in large-scale quantum dynamics calculations

David W. Schwenke, Kenneth Haug, Donald G. Truhlar, Roland H. Schweitzer, John Z. H. Zhang, Yan Sun, Donald J. Kouri

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1987

Language:

english

File:

PDF, 890 KB

english, 1987

8

Monte Carlo trajectory study of Ar + H2 collisions: Master-equation simulation of a 4500 K shock wave experiment with thermal rotation

Donald G. Truhlar, Normand C. Blais, Jean-Christophe J. Hajduk, John H. Kiefer

Journal:

Chemical Physics Letters

Year:

1979

Language:

english

File:

PDF, 593 KB

english, 1979

9

Variational basis-set calculations of accurate quantum mechanical reaction probabilities

Schwenke, David W., Haug, Kenneth., Truhlar, Donald G., Sun, Yan., Zhang, John Z. H., Kouri, Donald J.

Journal:

Journal of Physical Chemistry

Year:

1987

Language:

english

File:

PDF, 356 KB

english, 1987

10

.SCRIPTL.2 solution of the quantum mechanical reactive scattering problem. The threshold energy for D + H2(v = 1) .fwdarw. HD + H

Haug, Kenneth, Schwenke, David W., Shima, Yakov, Truhlar, Donald G., Zhang, John, Kouri, Donald J.

Journal:

Journal of Physical Chemistry

Year:

1986

Language:

english

File:

PDF, 399 KB

english, 1986

11

Temperature dependence of the kinetic isotope effect for a gas-phase SN2 reaction: Cl- + CH3Br

Viggiano, A. A., Paschkewitz, John, Morris, Robert A., Paulson, John F., Gonzalez-Lafont, Angels, Truhlar, Donald G.

Journal:

Journal of the American Chemical Society

Year:

1991

Language:

english

File:

PDF, 284 KB

english, 1991

12

Anharmonic force constants of polyatomic molecules. Test of the procedure for deducing a force field from the vibration-rotation spectrum

Truhlar, Donald G., Olson, Radley W., Jeannotte, Anthony C., Overend, John

Journal:

Journal of the American Chemical Society

Year:

1976

Language:

english

File:

PDF, 836 KB

english, 1976

13

J. Chem. Educ. 2004, 81, 596–604

Truhlar, Donald G., Cramer, Christopher J., Lewis, Anne, Bumpus, John A.

Journal:

Journal of Chemical Education

Year:

2007

Language:

english

File:

PDF, 53 KB

english, 2007

14

?2 Calculations of accurate quantal-dynamical reactive scattering transition probabilities and their use to test semiclassical applications

Zhang, John Z. H., Zhang, Yici, Kouri, Donald J., Garrett, Bruce C., Haug, Kenneth, Schwenke, David W., Truhlar, Donald G.

Journal:

Faraday Discussions of the Chemical Society

Year:

1987

Language:

english

File:

PDF, 1.02 MB

english, 1987

15

The importance of isotope-dependent transmission coefficients in calculating low-temperature isotope effects

Truhlar, Donald G., Kuppermann, Aron, Dwyer, John

Journal:

Molecular Physics

Year:

1977

Language:

english

File:

PDF, 356 KB

english, 1977

16

Low-energy electron–molecule scattering: Comparison of coupled channel treatments of e−N2 scattering at 13.6 eV using various approximations to the static and exchange potentials and an approximate polarization potential

Rumble, John R., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

1979

Language:

english

File:

PDF, 756 KB

english, 1979

17

The photoabsorption spectrum of Na⋯FH van der Waals molecule: Comparison of theory and experiment for a harpooning reaction studied by transition state spectroscopy

Topaler, Maria S., Truhlar, Donald G., Chang, Xiao Yan, Piecuch, Piotr, Polanyi, John C.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 499 KB

english, 1998

18

Quantum mechanical algebraic variational methods for inelastic and reactive molecular collisions

Schwenke, David W., Haug, Kenneth, Zhao, Meishan, Truhlar, Donald G., Sun, Yan, Zhang, John Z. H., Kouri, Donald J.

Journal:

Journal of Physical Chemistry

Year:

1988

Language:

english

File:

PDF, 1.77 MB

english, 1988

19

Potential energy surfaces of NaFH

Topaler, Maria S., Truhlar, Donald G., Chang, Xiao Yan, Piecuch, Piotr, Polanyi, John C.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 822 KB

english, 1998

20

L2 amplitude density method for multichannel inelastic and rearrangement collisions

Zhang, John Z. H., Kouri, Donald J., Haug, Kenneth, Schwenke, David W., Shima, Yaakov, Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

1988

Language:

english

File:

PDF, 1.59 MB

english, 1988

21

State-to-state differential and integral cross sections for vibrational-rotational excitation and elastic scattering of electrons by N2 at 5–50 eV: Calculations using extended-basis-set Hartree–Fock wave functions

Rumble, John R., Truhlar, Donald G., Morrison, Michael A.

Journal:

The Journal of Chemical Physics

Year:

1983

Language:

english

File:

PDF, 986 KB

english, 1983

22

Accurate quantum mechanical reaction probabilities for the reaction O+H2→OH+H

Haug, Kenneth, Schwenke, David W., Truhlar, Donald G., Zhang, Yici, Zhang, John Z. H., Kouri, Donald J.

Journal:

The Journal of Chemical Physics

Year:

1987

Language:

english

File:

PDF, 472 KB

english, 1987

23

Comparison of local exchange potentials for electron–N2 scattering

Rumble, John R., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

1980

Language:

english

File:

PDF, 622 KB

english, 1980

24

Investigation of the assumptions of the multiple-scattering method for electron–molecule scattering cross sections

Rumble, John R., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

1980

Language:

english

File:

PDF, 620 KB

english, 1980

25

Errata and addenda: Low‐energy electron–molecule scattering: Comparison of coupled channel treatments of e − N 2 scattering at 13.6 eV using various approximations to the static and exchange potentials and an approximate polarization potential [J. Chem. Phys. 7 0 , 4102 (1979)]

Rumble, John R., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

1980

Language:

english

File:

PDF, 545 KB

english, 1980

26

Erratum: Investigation of the assumptions of the multiple‐scattering method for electron–molecule scattering cross sections [J. Chem. Phys. 7 2 , 3206 (1980)]

Rumble, John R., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

1980

Language:

english

File:

PDF, 481 KB

english, 1980

27

Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol

Zhu, Yifeng, Zheng, Jian, Ye, Jingyun, Cui, Yanran, Koh, Katherine, Kovarik, Libor, Camaioni, Donald M., Fulton, John L., Truhlar, Donald G., Neurock, Matthew, Cramer, Christopher J., GutiÃ©rrez, Oliv

Journal:

Nature Communications

Year:

2020

File:

PDF, 2.24 MB

2020