Todd J Martı́nez: search on Z-Library

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1

Protonic Gating of Excited-State Twisting and Charge Localization in GFP Chromophores: A Mechanistic Hypothesis for Reversible Photoswitching

Olsen, Seth, Lamothe, Kristina, Martínez, Todd J.

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 923 KB

english, 2010

2

Exploiting temporal nonlocality to remove scaling bottlenecks in nonadiabatic quantum dynamics

Ben-Nun, M., Martı́nez, Todd J.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 364 KB

english, 1999

3

Revisiting Molecular Dissociation in Density Functional Theory: A Simple Model

Tempel, David G., Martínez, Todd J., Maitra, Neepa T.

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 614 KB

english, 2009

4

A multiple spawning approach to tunneling dynamics

Ben-Nun, M., Martı́nez, Todd J.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 516 KB

english, 2000

5

Ab Initio Multiple Spawning Dynamics of Excited Butadiene: Role of Charge Transfer

Levine, Benjamin G., Martínez, Todd J.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.33 MB

english, 2009

6

First Principles Dynamics and Minimum Energy Pathways for Mechanochemical Ring Opening of Cyclobutene

Ong, Mitchell T., Leiding, Jeff, Tao, Hongli, Virshup, Aaron M., Martínez, Todd J.

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 2.29 MB

english, 2009

7

A unified theoretical framework for fluctuating-charge models in atom-space and in bond-space

Chen, Jiahao, Hundertmark, Dirk, Martínez, Todd J.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 641 KB

english, 2008

8

Ab initio/interpolated quantum dynamics on coupled electronic states with full configuration interaction wave functions

Thompson, Keiran, Martı́nez, Todd J.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 433 KB

english, 1999

9

A scheme to interpolate potential energy surfaces and derivative coupling vectors without performing a global diabatization

Evenhuis, Christian, Martínez, Todd J.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.95 MB

english, 2011

10

Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics

Hack, Michael D., Wensmann, Amanda M., Truhlar, Donald G., Ben-Nun, M., Martı́nez, Todd J.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 417 KB

english, 2001

11

Nonlinear dimensionality reduction for nonadiabatic dynamics: The influence of conical intersection topography on population transfer rates

Virshup, Aaron M., Chen, Jiahao, Martínez, Todd J.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.68 MB

english, 2012

12

Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory

Tao, Hongli, Levine, Benjamin G., Martínez, Todd J.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.36 MB

english, 2009

13

Multicentered valence electron effective potentials: A solution to the link atom problem for ground and excited electronic states

Slavíček, Petr, Martínez, Todd J.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 801 KB

english, 2006

14

Charge conservation in electronegativity equalization and its implications for the electrostatic properties of fluctuating-charge models

Chen, Jiahao, Martínez, Todd J.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 301 KB

english, 2009

15

Photodynamics of ethylene: ab initio studies of conical intersections

M Ben-Nun, Todd J Martı́nez

Journal:

Chemical Physics

Year:

2000

Language:

english

File:

PDF, 321 KB

english, 2000

16

Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)

Luehr, Nathan, Ufimtsev, Ivan S., Martínez, Todd J.

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 2.06 MB

english, 2011

17

An “optimal” spawning algorithm for adaptive basis set expansion in nonadiabatic dynamics

Yang, Sandy, Coe, Joshua D., Kaduk, Benjamin, Martínez, Todd J.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.84 MB

english, 2009

18

The solvation of chloride by methanol—surface versus interior cluster ion states

Cabarcos, Orlando M., Weinheimer, Corey J., Martı́nez, Todd J., Lisy, James M.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 533 KB

english, 1999

19

Tensor hypercontraction. II. Least-squares renormalization

Parrish, Robert M., Hohenstein, Edward G., Martínez, Todd J., Sherrill, C. David

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 573 KB

english, 2012

20

Direct evaluation of the Pauli repulsion energy using `classical' wavefunctions in hybrid quantum/classical potential energy surfaces

M Ben-Nun, Todd J Martı́nez

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 127 KB

english, 1998

21

Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Mo̸ller-Plesset perturbation theory

Hohenstein, Edward G., Parrish, Robert M., Martínez, Todd J.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 706 KB

english, 2012

22

Relation of exact Gaussian basis methods to the dephasing representation: Theory and application to time-resolved electronic spectra

Šulc, Miroslav, Hernández, Henar, Martínez, Todd J., Vaníček, Jiří

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.32 MB

english, 2013

23

Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions

Hohenstein, Edward G., Parrish, Robert M., Sherrill, C. David, Martínez, Todd J.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 107 KB

english, 2012

24

Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF

Slavíček, Petr, Martínez, Todd J.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 883 KB

english, 2010

25

Discrete variable representation in electronic structure theory: Quadrature grids for least-squares tensor hypercontraction

Parrish, Robert M., Hohenstein, Edward G., Martínez, Todd J., Sherrill, C. David

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.54 MB

english, 2013

26

Photodynamics in Complex Environments: Ab Initio Multiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics †

Virshup, Aaron M., Punwong, Chutintorn, Pogorelov, Taras V., Lindquist, Beth A., Ko, Chaehyuk, Martínez, Todd J.

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 2.73 MB

english, 2009

27

Nonadiabatic molecular dynamics: Validation of the multiple spawning method for a multidimensional problem

Ben-Nun, M., Martı́nez, Todd J.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 517 KB

english, 1998

28

Erratum to ‘QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics’ [Chem. Phys. Lett. 438 (2007) 315]

Jiahao Chen, Todd J. Martı´nez

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 105 KB

english, 2008

29

Pseudospectral time-dependent density functional theory

Ko, Chaehyuk, Malick, David K., Braden, Dale A., Friesner, Richard A., Martínez, Todd J.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 649 KB

english, 2008

30

Variational geminal-augmented multireference self-consistent field theory: Two-electron systems

Varganov, Sergey A., Martínez, Todd J.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 965 KB

english, 2010

31

Excited state direct dynamics of benzene with reparameterized multi-reference semiempirical configuration interaction methods

A Toniolo, Alexis L Thompson, Todd J Martı́nez

Journal:

Chemical Physics

Year:

2004

Language:

english

File:

PDF, 607 KB

english, 2004

32

On the Extent and Connectivity of Conical Intersection Seams and the Effects of Three-State Intersections

Coe, Joshua D., Ong, Mitchell T., Levine, Benjamin G., Martínez, Todd J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.44 MB

english, 2008

33

Ab initio molecular dynamics study of cis–trans photoisomerization in ethylene

M. Ben-Nun, Todd J. Martı́nez

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 157 KB

english, 1998

34

Photochemistry from first principles — advances and future prospects

Jason Quenneville, M Ben-Nun, Todd J Martı́nez

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Year:

2001

Language:

english

File:

PDF, 308 KB

english, 2001

35

Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units

Isborn, Christine M., Luehr, Nathan, Ufimtsev, Ivan S., Martínez, Todd J.

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 2.66 MB

english, 2011

36

Quartic scaling second-order approximate coupled cluster singles and doubles via tensor hypercontraction: THC-CC2

Hohenstein, Edward G., Kokkila, Sara I. L., Parrish, Robert M., Martínez, Todd J.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 800 KB

english, 2013

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