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Items: 1 to 50 of 144

1.

Reduced scaling CASPT2 using supporting subspaces and tensor hyper-contraction.

Song C, Martínez TJ.

J Chem Phys. 2018 Jul 28;149(4):044108. doi: 10.1063/1.5037283.

PMID:
30068209
2.

Structural Coupling Throughout the Active Site Hydrogen Bond Networks of Ketosteroid Isomerase and Photoactive Yellow Protein.

Pinney MM, Natarajan A, Yabukarski F, Sanchez DM, Liu F, Liang R, Doukov T, Schwans JP, Martinez TJ, Herschlag D.

J Am Chem Soc. 2018 Aug 8;140(31):9827-9843. doi: 10.1021/jacs.8b01596. Epub 2018 Jul 27.

PMID:
29990421
3.

Imaging CF3I conical intersection and photodissociation dynamics with ultrafast electron diffraction.

Yang J, Zhu X, Wolf TJA, Li Z, Nunes JPF, Coffee R, Cryan JP, Gühr M, Hegazy K, Heinz TF, Jobe K, Li R, Shen X, Veccione T, Weathersby S, Wilkin KJ, Yoneda C, Zheng Q, Martinez TJ, Centurion M, Wang X.

Science. 2018 Jul 6;361(6397):64-67. doi: 10.1126/science.aat0049.

PMID:
29976821
4.

Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction.

Fales BS, Seritan S, Settje NF, Levine BG, Koch H, Martínez TJ.

J Chem Theory Comput. 2018 Aug 14;14(8):4139-4150. doi: 10.1021/acs.jctc.8b00382. Epub 2018 Jul 16.

PMID:
29889519
5.

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy.

Boguslavskiy AE, Schalk O, Gador N, Glover WJ, Mori T, Schultz T, Schuurman MS, Martínez TJ, Stolow A.

J Chem Phys. 2018 Apr 28;148(16):164302. doi: 10.1063/1.5016452.

PMID:
29716221
6.

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations.

Glover WJ, Mori T, Schuurman MS, Boguslavskiy AE, Schalk O, Stolow A, Martínez TJ.

J Chem Phys. 2018 Apr 28;148(16):164303. doi: 10.1063/1.5018130.

PMID:
29716209
7.

Ab Initio Nonadiabatic Quantum Molecular Dynamics.

Curchod BFE, Martínez TJ.

Chem Rev. 2018 Apr 11;118(7):3305-3336. doi: 10.1021/acs.chemrev.7b00423. Epub 2018 Feb 21.

PMID:
29465231
8.

Large-Scale Functional Group Symmetry-Adapted Perturbation Theory on Graphical Processing Units.

Parrish RM, Thompson KC, Martínez TJ.

J Chem Theory Comput. 2018 Mar 13;14(3):1737-1753. doi: 10.1021/acs.jctc.7b01053. Epub 2018 Feb 12.

PMID:
29345933
9.

A program for automatically predicting supramolecular aggregates and its application to urea and porphin.

Sachse T, Martínez TJ, Dietzek B, Presselt M.

J Comput Chem. 2018 May 15;39(13):763-772. doi: 10.1002/jcc.25151. Epub 2018 Jan 3.

PMID:
29297589
10.

Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method.

Hollas D, Šištík L, Hohenstein EG, Martínez TJ, Slavíček P.

J Chem Theory Comput. 2018 Jan 9;14(1):339-350. doi: 10.1021/acs.jctc.7b00958. Epub 2017 Dec 22.

PMID:
29207238
11.

The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein.

Nåbo LJ, Olsen JMH, Martínez TJ, Kongsted J.

J Chem Theory Comput. 2017 Dec 12;13(12):6230-6236. doi: 10.1021/acs.jctc.7b00528. Epub 2017 Nov 27.

PMID:
29099597
12.

Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units.

Song C, Martínez TJ.

J Chem Phys. 2017 Oct 28;147(16):161723. doi: 10.1063/1.4997997.

PMID:
29096499
13.

Crossing conditions in coupled cluster theory.

Kjønstad EF, Myhre RH, Martínez TJ, Koch H.

J Chem Phys. 2017 Oct 28;147(16):164105. doi: 10.1063/1.4998724.

PMID:
29096474
14.

Pomeranz-Fritsch Synthesis of Isoquinoline: Gas-Phase Collisional Activation Opens Additional Reaction Pathways.

Banerjee S, Liu F, Sanchez DM, Martínez TJ, Zare RN.

J Am Chem Soc. 2017 Oct 18;139(41):14352-14355. doi: 10.1021/jacs.7b06813. Epub 2017 Oct 4.

PMID:
28949532
15.

Ab Initio Reactive Computer Aided Molecular Design.

Martínez TJ.

Acc Chem Res. 2017 Mar 21;50(3):652-656. doi: 10.1021/acs.accounts.7b00010.

PMID:
28945420
16.

Ultrafast isomerization in acetylene dication after carbon K-shell ionization.

Li Z, Inhester L, Liekhus-Schmaltz C, Curchod BFE, Snyder JW Jr, Medvedev N, Cryan J, Osipov T, Pabst S, Vendrell O, Bucksbaum P, Martinez TJ.

Nat Commun. 2017 Sep 6;8(1):453. doi: 10.1038/s41467-017-00426-6.

17.

Description of ground and excited electronic states by ensemble density functional method with extended active space.

Filatov M, Martínez TJ, Kim KS.

J Chem Phys. 2017 Aug 14;147(6):064104. doi: 10.1063/1.4996873.

PMID:
28810777
18.

Mechanochemical unzipping of insulating polyladderene to semiconducting polyacetylene.

Chen Z, Mercer JAM, Zhu X, Romaniuk JAH, Pfattner R, Cegelski L, Martinez TJ, Burns NZ, Xia Y.

Science. 2017 Aug 4;357(6350):475-479. doi: 10.1126/science.aan2797.

PMID:
28774923
19.

The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S1/S0 Conical Intersections.

Lefrancois D, Tuna D, Martínez TJ, Dreuw A.

J Chem Theory Comput. 2017 Sep 12;13(9):4436-4441. doi: 10.1021/acs.jctc.7b00634. Epub 2017 Aug 31.

PMID:
28742963
20.

Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism.

Filatov M, Liu F, Martínez TJ.

J Chem Phys. 2017 Jul 21;147(3):034113. doi: 10.1063/1.4994542.

PMID:
28734302
21.

Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption.

Wolf TJA, Myhre RH, Cryan JP, Coriani S, Squibb RJ, Battistoni A, Berrah N, Bostedt C, Bucksbaum P, Coslovich G, Feifel R, Gaffney KJ, Grilj J, Martinez TJ, Miyabe S, Moeller SP, Mucke M, Natan A, Obaid R, Osipov T, Plekan O, Wang S, Koch H, Gühr M.

Nat Commun. 2017 Jun 22;8(1):29. doi: 10.1038/s41467-017-00069-7.

22.

An Ab Initio Exciton Model Including Charge-Transfer Excited States.

Li X, Parrish RM, Liu F, Kokkila Schumacher SIL, Martínez TJ.

J Chem Theory Comput. 2017 Aug 8;13(8):3493-3504. doi: 10.1021/acs.jctc.7b00171. Epub 2017 Jul 12.

PMID:
28617595
23.

α-CASSCF: An Efficient, Empirical Correction for SA-CASSCF To Closely Approximate MS-CASPT2 Potential Energy Surfaces.

Snyder JW Jr, Parrish RM, Martínez TJ.

J Phys Chem Lett. 2017 Jun 1;8(11):2432-2437. doi: 10.1021/acs.jpclett.7b00940. Epub 2017 May 18.

PMID:
28513165
24.

A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units.

Snyder JW Jr, Fales BS, Hohenstein EG, Levine BG, Martínez TJ.

J Chem Phys. 2017 May 7;146(17):174113. doi: 10.1063/1.4979844.

PMID:
28477593
25.

Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model.

Sisto A, Stross C, van der Kamp MW, O'Connor M, McIntosh-Smith S, Johnson GT, Hohenstein EG, Manby FR, Glowacki DR, Martinez TJ.

Phys Chem Chem Phys. 2017 Jun 14;19(23):14924-14936. doi: 10.1039/c7cp00492c.

PMID:
28430270
26.

Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15.

Wang LP, McKiernan KA, Gomes J, Beauchamp KA, Head-Gordon T, Rice JE, Swope WC, Martínez TJ, Pande VS.

J Phys Chem B. 2017 Apr 27;121(16):4023-4039. doi: 10.1021/acs.jpcb.7b02320. Epub 2017 Apr 6.

PMID:
28306259
27.

Atomic orbital-based SOS-MP2 with tensor hypercontraction. II. Local tensor hypercontraction.

Song C, Martínez TJ.

J Chem Phys. 2017 Jan 21;146(3):034104. doi: 10.1063/1.4973840.

PMID:
28109237
28.

Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs.

Filatov M, Liu F, Kim KS, Martínez TJ.

J Chem Phys. 2016 Dec 28;145(24):244104. doi: 10.1063/1.4972174.

PMID:
28010071
29.

Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs.

Curchod BF, Sisto A, Martínez TJ.

J Phys Chem A. 2017 Jan 12;121(1):265-276. doi: 10.1021/acs.jpca.6b09962. Epub 2017 Jan 3.

PMID:
27976899
30.
31.

How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase.

Kulik HJ, Zhang J, Klinman JP, Martínez TJ.

J Phys Chem B. 2016 Nov 10;120(44):11381-11394. Epub 2016 Oct 28.

32.

Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection.

Mignolet B, Curchod BF, Martínez TJ.

Angew Chem Int Ed Engl. 2016 Nov 21;55(48):14993-14996. doi: 10.1002/anie.201607633. Epub 2016 Oct 26.

PMID:
27781367
33.

Toward fully quantum modelling of ultrafast photodissociation imaging experiments. Treating tunnelling in the ab initio multiple cloning approach.

Makhov DV, Martinez TJ, Shalashilin DV.

Faraday Discuss. 2016 Dec 16;194:81-94. doi: 10.1039/c6fd00073h.

34.

Comment on "Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure" [J. Chem. Phys. 143, 064103 (2015)].

Parrish RM, Hohenstein EG, Martínez TJ.

J Chem Phys. 2016 Jul 14;145(2):027101. doi: 10.1063/1.4955316. No abstract available.

PMID:
27421428
35.

Adapting DFT+U for the Chemically Motivated Correction of Minimal Basis Set Incompleteness.

Kulik HJ, Seelam N, Mar BD, Martínez TJ.

J Phys Chem A. 2016 Jul 28;120(29):5939-49. doi: 10.1021/acs.jpca.6b04527. Epub 2016 Jul 19.

PMID:
27383567
36.

GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D3.

Snyder JW Jr, Curchod BF, Martínez TJ.

J Phys Chem Lett. 2016 Jul 7;7(13):2444-9. doi: 10.1021/acs.jpclett.6b00970. Epub 2016 Jun 16.

PMID:
27266759
37.

"Balancing" the Block Davidson-Liu Algorithm.

Parrish RM, Hohenstein EG, Martínez TJ.

J Chem Theory Comput. 2016 Jul 12;12(7):3003-7. doi: 10.1021/acs.jctc.6b00459. Epub 2016 Jun 9.

PMID:
27253494
38.

Correction to "Toward Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable GPU-Accelerated Exciton Framework.

Sisto A, Glowacki DR, Martinez TJ.

Acc Chem Res. 2016 Jun 21;49(6):1331. doi: 10.1021/acs.accounts.6b00217. Epub 2016 Jun 2. No abstract available.

PMID:
27251301
39.

Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity.

Song C, Martínez TJ.

J Chem Phys. 2016 May 7;144(17):174111. doi: 10.1063/1.4948438.

PMID:
27155629
40.

Communication: A difference density picture for the self-consistent field ansatz.

Parrish RM, Liu F, Martínez TJ.

J Chem Phys. 2016 Apr 7;144(13):131101. doi: 10.1063/1.4945277.

PMID:
27059555
41.

Communication: GAIMS--Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes.

Curchod BF, Rauer C, Marquetand P, González L, Martínez TJ.

J Chem Phys. 2016 Mar 14;144(10):101102. doi: 10.1063/1.4943571.

PMID:
26979674
42.

Using the GVB Ansatz to develop ensemble DFT method for describing multiple strongly correlated electron pairs.

Filatov M, Martínez TJ, Kim KS.

Phys Chem Chem Phys. 2016 Aug 21;18(31):21040-50. doi: 10.1039/c6cp00236f. Epub 2016 Mar 7.

PMID:
26947515
43.

Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways.

Wang LP, McGibbon RT, Pande VS, Martinez TJ.

J Chem Theory Comput. 2016 Feb 9;12(2):638-49. doi: 10.1021/acs.jctc.5b00830. Epub 2016 Jan 19.

PMID:
26683346
44.

Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base.

Liu L, Liu J, Martinez TJ.

J Phys Chem B. 2016 Mar 3;120(8):1940-9. doi: 10.1021/acs.jpcb.5b09838. Epub 2016 Jan 13.

PMID:
26679298
45.

Automated Code Engine for Graphical Processing Units: Application to the Effective Core Potential Integrals and Gradients.

Song C, Wang LP, Martínez TJ.

J Chem Theory Comput. 2016 Jan 12;12(1):92-106. doi: 10.1021/acs.jctc.5b00790. Epub 2015 Dec 17.

46.

Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models.

Liu F, Luehr N, Kulik HJ, Martínez TJ.

J Chem Theory Comput. 2015 Jul 14;11(7):3131-44. doi: 10.1021/acs.jctc.5b00370.

PMID:
26575750
47.

Tensor Hypercontraction Second-Order Møller-Plesset Perturbation Theory: Grid Optimization and Reaction Energies.

Schumacher SI, Hohenstein EG, Parrish RM, Wang LP, Martínez TJ.

J Chem Theory Comput. 2015 Jul 14;11(7):3042-52. doi: 10.1021/acs.jctc.5b00272.

PMID:
26575741
48.

Ab initio interactive molecular dynamics on graphical processing units (GPUs).

Luehr N, Jin AG, Martínez TJ.

J Chem Theory Comput. 2015 Oct 13;11(10):4536-44. doi: 10.1021/acs.jctc.5b00419. Epub 2015 Sep 15.

PMID:
26574246
49.
50.

Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces.

Michaelides A, Martinez TJ, Alavi A, Kresse G, Manby FR.

J Chem Phys. 2015 Sep 14;143(10):102601. doi: 10.1063/1.4930182.

PMID:
26373993

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