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Items: 1 to 50 of 102

1.

Removing instabilities in the hierarchical equations of motion: Exact and approximate projection approaches.

Dunn IS, Tempelaar R, Reichman DR.

J Chem Phys. 2019 May 14;150(18):184109. doi: 10.1063/1.5092616.

PMID:
31091920
2.

On Achieving High Accuracy in Quantum Chemical Calculations of 3 d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules.

Shee J, Rudshteyn B, Arthur EJ, Zhang S, Reichman DR, Friesner RA.

J Chem Theory Comput. 2019 Apr 9;15(4):2346-2358. doi: 10.1021/acs.jctc.9b00083. Epub 2019 Mar 27.

PMID:
30883110
3.

Dynamic emission Stokes shift and liquid-like dielectric solvation of band edge carriers in lead-halide perovskites.

Guo Y, Yaffe O, Hull TD, Owen JS, Reichman DR, Brus LE.

Nat Commun. 2019 Mar 12;10(1):1175. doi: 10.1038/s41467-019-09057-5.

4.

Luminescent Emission of Excited Rydberg Excitons from Monolayer WSe2.

Chen SY, Lu Z, Goldstein T, Tong J, Chaves A, Kunstmann J, Cavalcante LSR, Woźniak T, Seifert G, Reichman DR, Taniguchi T, Watanabe K, Smirnov D, Yan J.

Nano Lett. 2019 Apr 10;19(4):2464-2471. doi: 10.1021/acs.nanolett.9b00029. Epub 2019 Mar 25.

PMID:
30860854
5.

How Lattice and Charge Fluctuations Control Carrier Dynamics in Halide Perovskites.

Mayers MZ, Tan LZ, Egger DA, Rappe AM, Reichman DR.

Nano Lett. 2018 Dec 12;18(12):8041-8046. doi: 10.1021/acs.nanolett.8b04276. Epub 2018 Nov 12.

PMID:
30387614
6.
7.

Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units.

Shee J, Arthur EJ, Zhang S, Reichman DR, Friesner RA.

J Chem Theory Comput. 2018 Aug 14;14(8):4109-4121. doi: 10.1021/acs.jctc.8b00342. Epub 2018 Jul 2.

PMID:
29897748
8.

What Remains Unexplained about the Properties of Halide Perovskites?

Egger DA, Bera A, Cahen D, Hodes G, Kirchartz T, Kronik L, Lovrincic R, Rappe AM, Reichman DR, Yaffe O.

Adv Mater. 2018 May;30(20):e1800691. doi: 10.1002/adma.201800691. Epub 2018 Mar 22. Review.

PMID:
29569287
9.

Generalization of fewest-switches surface hopping for coherences.

Tempelaar R, Reichman DR.

J Chem Phys. 2018 Mar 14;148(10):102309. doi: 10.1063/1.5000843.

PMID:
29544318
10.

Single-crystal-to-single-crystal intercalation of a low-bandgap superatomic crystal.

O'Brien ES, Trinh MT, Kann RL, Chen J, Elbaz GA, Masurkar A, Atallah TL, Paley MV, Patel N, Paley DW, Kymissis I, Crowther AC, Millis AJ, Reichman DR, Zhu XY, Roy X.

Nat Chem. 2017 Dec;9(12):1170-1174. doi: 10.1038/nchem.2844. Epub 2017 Aug 14.

PMID:
29168490
11.

Triplet Separation Drives Singlet Fission after Femtosecond Correlated Triplet Pair Production in Rubrene.

Breen I, Tempelaar R, Bizimana LA, Kloss B, Reichman DR, Turner DB.

J Am Chem Soc. 2017 Aug 30;139(34):11745-11751. doi: 10.1021/jacs.7b02621. Epub 2017 Aug 17.

PMID:
28763611
12.

Chemical Transformations Approaching Chemical Accuracy via Correlated Sampling in Auxiliary-Field Quantum Monte Carlo.

Shee J, Zhang S, Reichman DR, Friesner RA.

J Chem Theory Comput. 2017 Jun 13;13(6):2667-2680. doi: 10.1021/acs.jctc.7b00224. Epub 2017 May 16.

PMID:
28481546
13.

Vibronic exciton theory of singlet fission. I. Linear absorption and the anatomy of the correlated triplet pair state.

Tempelaar R, Reichman DR.

J Chem Phys. 2017 May 7;146(17):174703. doi: 10.1063/1.4982362.

PMID:
28477613
14.

Vibronic exciton theory of singlet fission. II. Two-dimensional spectroscopic detection of the correlated triplet pair state.

Tempelaar R, Reichman DR.

J Chem Phys. 2017 May 7;146(17):174704. doi: 10.1063/1.4982359.

PMID:
28477590
15.

Coulomb engineering of the bandgap and excitons in two-dimensional materials.

Raja A, Chaves A, Yu J, Arefe G, Hill HM, Rigosi AF, Berkelbach TC, Nagler P, Schüller C, Korn T, Nuckolls C, Hone J, Brus LE, Heinz TF, Reichman DR, Chernikov A.

Nat Commun. 2017 May 4;8:15251. doi: 10.1038/ncomms15251.

16.

Approximate but accurate quantum dynamics from the Mori formalism. II. Equilibrium time correlation functions.

Montoya-Castillo A, Reichman DR.

J Chem Phys. 2017 Feb 28;146(8):084110. doi: 10.1063/1.4975388.

PMID:
28249417
17.

Inchworm Monte Carlo for exact non-adiabatic dynamics. I. Theory and algorithms.

Chen HT, Cohen G, Reichman DR.

J Chem Phys. 2017 Feb 7;146(5):054105. doi: 10.1063/1.4974328.

PMID:
28178846
18.

Inchworm Monte Carlo for exact non-adiabatic dynamics. II. Benchmarks and comparison with established methods.

Chen HT, Cohen G, Reichman DR.

J Chem Phys. 2017 Feb 7;146(5):054106. doi: 10.1063/1.4974329.

PMID:
28178825
19.

Path integral approach to the Wigner representation of canonical density operators for discrete systems coupled to harmonic baths.

Montoya-Castillo A, Reichman DR.

J Chem Phys. 2017 Jan 14;146(2):024107. doi: 10.1063/1.4973646.

PMID:
28088156
20.

Erratum: "On the accuracy of surface hopping dynamics in condensed phase non-adiabatic problems" [J. Chem. Phys. 144, 094104 (2016)].

Chen HT, Reichman DR.

J Chem Phys. 2016 Dec 21;145(23):239904. doi: 10.1063/1.4973221. No abstract available.

PMID:
28010079
21.

On the accuracy of the Padé-resummed master equation approach to dissipative quantum dynamics.

Chen HT, Berkelbach TC, Reichman DR.

J Chem Phys. 2016 Apr 21;144(15):154106. doi: 10.1063/1.4946809.

PMID:
27389208
22.

Approximate but accurate quantum dynamics from the Mori formalism: I. Nonequilibrium dynamics.

Montoya-Castillo A, Reichman DR.

J Chem Phys. 2016 May 14;144(18):184104. doi: 10.1063/1.4948408.

PMID:
27179468
23.

On the accuracy of surface hopping dynamics in condensed phase non-adiabatic problems.

Chen HT, Reichman DR.

J Chem Phys. 2016 Mar 7;144(9):094104. doi: 10.1063/1.4942867. Erratum in: J Chem Phys. 2016 Dec 21;145(23):239904.

PMID:
26957154
24.

Energy Transfer from Quantum Dots to Graphene and MoS2: The Role of Absorption and Screening in Two-Dimensional Materials.

Raja A, Montoya Castillo A, Zultak J, Zhang XX, Ye Z, Roquelet C, Chenet DA, van der Zande AM, Huang P, Jockusch S, Hone J, Reichman DR, Brus LE, Heinz TF.

Nano Lett. 2016 Apr 13;16(4):2328-33. doi: 10.1021/acs.nanolett.5b05012. Epub 2016 Apr 4.

PMID:
26928675
25.

Taming the Dynamical Sign Problem in Real-Time Evolution of Quantum Many-Body Problems.

Cohen G, Gull E, Reichman DR, Millis AJ.

Phys Rev Lett. 2015 Dec 31;115(26):266802. doi: 10.1103/PhysRevLett.115.266802. Epub 2015 Dec 23.

PMID:
26765013
26.

Microscopic Dynamics of Supercooled Liquids from First Principles.

Janssen LM, Reichman DR.

Phys Rev Lett. 2015 Nov 13;115(20):205701. doi: 10.1103/PhysRevLett.115.205701. Epub 2015 Nov 9.

PMID:
26613452
27.

Extending the applicability of Redfield theories into highly non-Markovian regimes.

Montoya-Castillo A, Berkelbach TC, Reichman DR.

J Chem Phys. 2015 Nov 21;143(19):194108. doi: 10.1063/1.4935443.

PMID:
26590528
28.

Observation of Excitonic Rydberg States in Monolayer MoS2 and WS2 by Photoluminescence Excitation Spectroscopy.

Hill HM, Rigosi AF, Roquelet C, Chernikov A, Berkelbach TC, Reichman DR, Hybertsen MS, Brus LE, Heinz TF.

Nano Lett. 2015 May 13;15(5):2992-7. doi: 10.1021/nl504868p. Epub 2015 Apr 3.

PMID:
25816155
29.

Absence of diffusion in an interacting system of spinless fermions on a one-dimensional disordered lattice.

Bar Lev Y, Cohen G, Reichman DR.

Phys Rev Lett. 2015 Mar 13;114(10):100601. Epub 2015 Mar 11.

PMID:
25815917
30.

Critical dynamical heterogeneities close to continuous second-order glass transitions.

Nandi SK, Biroli G, Bouchaud JP, Miyazaki K, Reichman DR.

Phys Rev Lett. 2014 Dec 12;113(24):245701. Epub 2014 Dec 9.

PMID:
25541779
31.

Equilibrium ultrastable glasses produced by random pinning.

Hocky GM, Berthier L, Reichman DR.

J Chem Phys. 2014 Dec 14;141(22):224503. doi: 10.1063/1.4903200.

PMID:
25494756
32.

Relaxation patterns in supercooled liquids from generalized mode-coupling theory.

Janssen LM, Mayer P, Reichman DR.

Phys Rev E Stat Nonlin Soft Matter Phys. 2014 Nov;90(5-1):052306. Epub 2014 Nov 25.

PMID:
25493795
33.

Correlation of local order with particle mobility in supercooled liquids is highly system dependent.

Hocky GM, Coslovich D, Ikeda A, Reichman DR.

Phys Rev Lett. 2014 Oct 10;113(15):157801. Epub 2014 Oct 7.

PMID:
25375744
34.

Crossovers in the dynamics of supercooled liquids probed by an amorphous wall.

Hocky GM, Berthier L, Kob W, Reichman DR.

Phys Rev E Stat Nonlin Soft Matter Phys. 2014 May;89(5):052311. Epub 2014 May 23.

PMID:
25353804
35.

Exciton binding energy and nonhydrogenic Rydberg series in monolayer WS(2).

Chernikov A, Berkelbach TC, Hill HM, Rigosi A, Li Y, Aslan OB, Reichman DR, Hybertsen MS, Heinz TF.

Phys Rev Lett. 2014 Aug 15;113(7):076802. Epub 2014 Aug 13.

PMID:
25170725
36.

Microscopic theory of singlet exciton fission. III. Crystalline pentacene.

Berkelbach TC, Hybertsen MS, Reichman DR.

J Chem Phys. 2014 Aug 21;141(7):074705. doi: 10.1063/1.4892793.

PMID:
25149804
37.

Length-dependent conductance of oligothiophenes.

Capozzi B, Dell EJ, Berkelbach TC, Reichman DR, Venkataraman L, Campos LM.

J Am Chem Soc. 2014 Jul 23;136(29):10486-92. doi: 10.1021/ja505277z. Epub 2014 Jul 15.

PMID:
25003761
38.

Multiphonon relaxation slows singlet fission in crystalline hexacene.

Busby E, Berkelbach TC, Kumar B, Chernikov A, Zhong Y, Hlaing H, Zhu XY, Heinz TF, Hybertsen MS, Sfeir MY, Reichman DR, Nuckolls C, Yaffe O.

J Am Chem Soc. 2014 Jul 30;136(30):10654-60. doi: 10.1021/ja503980c. Epub 2014 Jul 17.

PMID:
24983697
39.

Tailoring the electronic structure in bilayer molybdenum disulfide via interlayer twist.

van der Zande AM, Kunstmann J, Chernikov A, Chenet DA, You Y, Zhang X, Huang PY, Berkelbach TC, Wang L, Zhang F, Hybertsen MS, Muller DA, Reichman DR, Heinz TF, Hone JC.

Nano Lett. 2014 Jul 9;14(7):3869-75. doi: 10.1021/nl501077m. Epub 2014 Jun 19.

PMID:
24933687
40.

Green's functions from real-time bold-line Monte Carlo calculations: spectral properties of the nonequilibrium Anderson impurity model.

Cohen G, Gull E, Reichman DR, Millis AJ.

Phys Rev Lett. 2014 Apr 11;112(14):146802. Epub 2014 Apr 9.

PMID:
24766001
41.

Segregation of sublattice domains in nitrogen-doped graphene.

Zabet-Khosousi A, Zhao L, Pálová L, Hybertsen MS, Reichman DR, Pasupathy AN, Flynn GW.

J Am Chem Soc. 2014 Jan 29;136(4):1391-7. doi: 10.1021/ja408463g. Epub 2014 Jan 15.

PMID:
24392951
42.

Impact of molecular symmetry on single-molecule conductance.

Dell EJ, Capozzi B, DuBay KH, Berkelbach TC, Moreno JR, Reichman DR, Venkataraman L, Campos LM.

J Am Chem Soc. 2013 Aug 14;135(32):11724-7. doi: 10.1021/ja4055367. Epub 2013 Aug 6.

PMID:
23905714
43.

Dynamic length scales in glass-forming liquids: an inhomogeneous molecular dynamics simulation approach.

Kim K, Saito S, Miyazaki K, Biroli G, Reichman DR.

J Phys Chem B. 2013 Oct 24;117(42):13259-67. doi: 10.1021/jp4035419. Epub 2013 Jul 24.

PMID:
23883366
44.

Grains and grain boundaries in highly crystalline monolayer molybdenum disulphide.

van der Zande AM, Huang PY, Chenet DA, Berkelbach TC, You Y, Lee GH, Heinz TF, Reichman DR, Muller DA, Hone JC.

Nat Mater. 2013 Jun;12(6):554-61. doi: 10.1038/nmat3633. Epub 2013 May 5.

PMID:
23644523
45.

The quantum coherent mechanism for singlet fission: experiment and theory.

Chan WL, Berkelbach TC, Provorse MR, Monahan NR, Tritsch JR, Hybertsen MS, Reichman DR, Gao J, Zhu XY.

Acc Chem Res. 2013 Jun 18;46(6):1321-9. doi: 10.1021/ar300286s. Epub 2013 Apr 12.

PMID:
23581494
46.

A small subset of normal modes mimics the properties of dynamical heterogeneity in a model supercooled liquid.

Hocky GM, Reichman DR.

J Chem Phys. 2013 Mar 28;138(12):12A537. doi: 10.1063/1.4790799.

PMID:
23556788
47.

Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange.

Berkelbach TC, Hybertsen MS, Reichman DR.

J Chem Phys. 2013 Mar 21;138(11):114103. doi: 10.1063/1.4794427.

PMID:
23534623
48.

Microscopic theory of singlet exciton fission. I. General formulation.

Berkelbach TC, Hybertsen MS, Reichman DR.

J Chem Phys. 2013 Mar 21;138(11):114102. doi: 10.1063/1.4794425.

PMID:
23534622
49.

The promoter-search mechanism of Escherichia coli RNA polymerase is dominated by three-dimensional diffusion.

Wang F, Redding S, Finkelstein IJ, Gorman J, Reichman DR, Greene EC.

Nat Struct Mol Biol. 2013 Feb;20(2):174-81. doi: 10.1038/nsmb.2472. Epub 2012 Dec 23.

50.

Accurate Force Field Development for Modeling Conjugated Polymers.

DuBay KH, Hall ML, Hughes TF, Wu C, Reichman DR, Friesner RA.

J Chem Theory Comput. 2012 Nov 13;8(11):4556-69. doi: 10.1021/ct300175w. Epub 2012 Oct 10.

PMID:
26605615

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