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Author Title Type [ Year(Asc)]
Filters: Author is Todd J Martínez  [Clear All Filters]
2014
Spector LS, Artamonov M, Miyabe S, Martínez TJ, Seideman T, Guehr M, Bucksbaum PH.  2014.  Axis-dependence of molecular high harmonic emission in three dimensions. Nature communications. 5
Wang L-P, Martínez TJ, Pande VS.  2014.  Building Force Fields-an Automatic, Systematic and Reproducible Approach. The Journal of Physical Chemistry Letters.
Parrish RM, C Sherrill D, Hohenstein EG, Kokkila SIL, Martínez TJ.  2014.  Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction. The Journal of chemical physics. 140:181102.
Wolf TJacob Arca, Kuhlman TScheby, Schalk O, Martínez TJ, Møller KBraagaard, Stolow A, Unterreiner A-N.  2014.  Hexamethylcyclopentadiene: time-resolved photoelectron spectroscopy and ab initio multiple spawning simulations. Physical Chemistry Chemical Physics. 16:11770–11779.
May PA, White SR, Martínez TJ, Boydston AJ, Moore JS.  2014.  Mechanically triggered heterolytic unzipping of a low-ceiling-temperature polymer.
Diesendruck CE, Peterson GI, Kulik HJ, Kaitz JA, Mar BD, May PA, White SR, Martínez TJ, Boydston AJ, Moore JS.  2014.  Mechanically triggered heterolytic unzipping of a low-ceiling-temperature polymer. Nature Chemistry.
Silberstein MN, Cremar LD, Beiermann BA, Kramer SB, Martínez TJ, White SR, Sottos NR.  2014.  Modeling mechanophore activation within a viscous rubbery network. Journal of the Mechanics and Physics of Solids. 63:141–153.
Joalland B, Mori T, Martínez TJ, Suits AG.  2014.  Photochemical Dynamics of Ethylene Cation C2H4+. The Journal of Physical Chemistry Letters. 5:1467–1471.
Presselt M, Wojdyr M, Beenken WJD, Kruk M, Martínez TJ.  2014.  Steric and electronic contributions to the core reactivity of monoprotonated 5-phenylporphyrin: A DFT study. Chemical Physics Letters. 603:21–27.
Wang L-P, Head-Gordon T, Ponder J, Ren P, Chodera J, Eastman P, Martínez TJ, Pande VS.  2014.  Systematic Improvement on the Classical Molecular Model of Water. Biophysical Journal. 106:403a.
2013
Parrish RM, Hohenstein EG, Martínez TJ, C Sherrill D.  2013.  Discrete variable representation in electronic structure theory: Quadrature grids for least-squares tensor hypercontraction. The Journal of chemical physics. 138:194107.
Parrish RM, Hohenstein EG, Schunck NF, C Sherrill D, Martínez TJ.  2013.  Exact Tensor Hypercontraction: A Universal Technique for the Resolution of Matrix Elements of Local Finite-Range N-Body Potentials in Many-Body Quantum Problems. Physical review letters. 111:132505.
Mori T, Martínez TJ.  2013.  Exploring the Conical Intersection Seam: The Seam Space Nudged Elastic Band Method. Journal of Chemical Theory and Computation. 9:1155–1163.
Silberstein MN, Min K, Cremar LD, Degen CM, Martínez TJ, Aluru NR, White SR, Sottos NR.  2013.  Modeling mechanophore activation within a crosslinked glassy matrix. Journal of Applied Physics. 114:023504.
Spector LS, Miyabe S, Magana A, Petretti S, Decleva P, Martínez TJ, Saenz A, Guehr M, Bucksbaum PH.  2013.  Multiple orbital contributions to molecular high-harmonic generation in an asymmetric top. arXiv preprint arXiv:1308.3733.
Hohenstein EG, Kokkila SIL, Parrish RM, Martínez TJ.  2013.  Quartic scaling second-order approximate coupled cluster singles and doubles via tensor hypercontraction: THC-CC2. The Journal of chemical physics. 138:124111.
ulc MŠ, Hernández H, Martínez TJ, Vaníček J.  2013.  Relation of exact Gaussian basis methods to the dephasing representation: Theory and application to time-resolved electronic spectra. The Journal of chemical physics. 139:034112.
Wang L-P, Head-Gordon T, Ponder JW, Ren P, Chodera J, Eastman PK, Martínez TJ, Pande VS.  2013.  Systematic improvement of a classical molecular model of water. The Journal of Physical Chemistry B. 117:9956–9972.
Hohenstein EG, Kokkila SIL, Parrish RM, Martínez TJ.  2013.  Tensor Hypercontraction Equation-of-Motion Second-Order Approximate Coupled Cluster: Electronic Excitation Energies in O (N 4) Time. The Journal of Physical Chemistry B. 117:12972–12978.
2012
Kulik HJ, Luehr N, Ufimtsev IS, Martínez TJ.  2012.  Ab initio quantum chemistry for protein structures. The Journal of Physical Chemistry B. 116:12501–12509.
Kuhlman TS, Glover WJ, Mori T, Møller KB, Martínez TJ.  2012.  Between ethylene and polyenes-the non-adiabatic dynamics of cis-dienes. Faraday discussions. 157:193–212.
Hohenstein EG, Parrish RM, C Sherrill D, Martínez TJ.  2012.  Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions. The Journal of chemical physics. 137:221101.
Miyabe S, Martínez TJ.  2012.  Electron Dynamics with a Mixed Moving/Fixed Frozen Gaussian Basis Set. APS Division of Atomic, Molecular and Optical Physics Meeting Abstracts. 1:1166.
Isborn CM, Götz AW, Clark MA, Walker RC, Martínez TJ.  2012.  Electronic absorption spectra from MM and ab Initio QM/MM molecular dynamics: environmental effects on the absorption spectrum of photoactive yellow protein. Journal of chemical theory and computation. 8:5092–5106.
Titov AV, Ufimtsev IS, Luehr N, Martínez TJ.  2012.  Generating efficient quantum chemistry codes for novel architectures. Journal of Chemical Theory and Computation. 9:213–221.

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