☰

Ross E. Larsen - Publications

Affiliations: 
2009- Computational Sciences Center National Renewable Energy Laboratory, Golden, CO, United States 
Area:
theoretical physical chemistry, statistical mechanics, electronic structure, polymers
Tree Info Similar researchers PubMed Report error

50 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 St John PC, Phillips C, Kemper TW, Wilson AN, Guan Y, Crowley MF, Nimlos MR, Larsen RE. Message-passing neural networks for high-throughput polymer screening. The Journal of Chemical Physics. 150: 234111. PMID 31228909 DOI: 10.1063/1.5099132  0.303
2017 Pelzer KM, Vázquez-Mayagoitia Á, Ratcliff LE, Tretiak S, Bair RA, Gray SK, Van Voorhis T, Larsen RE, Darling SB. Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer. Chemical Science. 8: 2597-2609. PMID 28553494 DOI: 10.1039/C6Sc04547B  0.398
2017 Henry MM, Jones ML, Oosterhout SD, Braunecker WA, Kemper TW, Larsen RE, Kopidakis N, Toney MF, Olson DC, Jankowski E. Simplified Models for Accelerated Structural Prediction of Conjugated Semiconducting Polymers The Journal of Physical Chemistry C. 121: 26528-26538. DOI: 10.1021/Acs.Jpcc.7B09701  0.307
2016 Kemper TW, Gennett T, Larsen RE. Molecular Dynamics Simulation Study of Solvent and State of Charge Effects on Solid-Phase Structure and Counterion Binding in a Nitroxide Radical Containing Polymer Energy Storage Material Journal of Physical Chemistry C. 120: 25639-25646. DOI: 10.1021/Acs.Jpcc.6B07118  0.384
2016 Larsen RE. Simple Extrapolation Method To Predict the Electronic Structure of Conjugated Polymers from Calculations on Oligomers The Journal of Physical Chemistry C. 120: 9650-9660. DOI: 10.1021/Acs.Jpcc.6B02138  0.477
2015 Bobela DC, Hughes BK, Braunecker WA, Kemper TW, Larsen RE, Gennett T. Close Packing of Nitroxide Radicals in Stable Organic Radical Polymeric Materials. The Journal of Physical Chemistry Letters. 6: 1414-9. PMID 26263144 DOI: 10.1021/Acs.Jpclett.5B00259  0.337
2015 Oosterhout SD, Kopidakis N, Owczarczyk ZR, Braunecker WA, Larsen RE, Ratcliff EL, Olson DC. Integrating theory, synthesis, spectroscopy and device efficiency to design and characterize donor materials for organic photovoltaics: A case study including 12 donors Journal of Materials Chemistry A. 3: 9777-9788. DOI: 10.1039/C5Ta01153A  0.341
2015 Kemper TW, Larsen RE, Gennett T. Density of States and the Role of Energetic Disorder in Charge Transport in an Organic Radical Polymer in the Solid State Journal of Physical Chemistry C. 119: 21369-21375. DOI: 10.1021/Acs.Jpcc.5B06368  0.336
2014 Hughes BK, Braunecker WA, Ferguson AJ, Kemper TW, Larsen RE, Gennett T. Quenching of the perylene fluorophore by stable nitroxide radical-containing macromolecules. The Journal of Physical Chemistry. B. 118: 12541-8. PMID 25329883 DOI: 10.1021/Jp506240J  0.373
2014 Kemper TW, Larsen RE, Gennett T. Relationship between molecular structure and electron transfer in a polymeric Nitroxyl-radical energy storage material Journal of Physical Chemistry C. 118: 17213-17220. DOI: 10.1021/Jp501628Z  0.428
2014 Owczarczyk ZR, Braunecker WA, Oosterhout SD, Kopidakis N, Larsen RE, Ginley DS, Olson DC. Cyclopenta[c]thiophene-4,6-dione-based copolymers as organic photovoltaic donor materials Advanced Energy Materials. 4. DOI: 10.1002/Aenm.201301821  0.341
2013 Casey JR, Larsen RE, Schwartz BJ. Resonance Raman and temperature-dependent electronic absorption spectra of cavity and noncavity models of the hydrated electron. Proceedings of the National Academy of Sciences of the United States of America. 110: 2712-7. PMID 23382233 DOI: 10.1073/Pnas.1219438110  0.66
2013 Braunecker WA, Oosterhout SD, Owczarczyk ZR, Larsen RE, Larson BW, Ginley DS, Boltalina OV, Strauss SH, Kopidakis N, Olson DC. Ethynylene-linked donor-acceptor alternating copolymers Macromolecules. 46: 3367-3375. DOI: 10.1021/Ma400238T  0.347
2013 Owczarczyk ZR, Braunecker WA, Garcia A, Larsen R, Nardes AM, Kopidakis N, Ginley DS, Olson DC. 5,10-Dihydroindolo[3,2-b]indole-Based Copolymers with Alternating Donor and Acceptor Moieties for Organic Photovoltaics Macromolecules. 46: 1350-1360. DOI: 10.1021/Ma301987P  0.424
2012 Nardes AM, Ferguson AJ, Whitaker JB, Larson BW, Larsen RE, Maturová K, Graf PA, Boltalina OV, Strauss SH, Kopidakis N. Beyond PCBM: Understanding the photovoltaic performance of blends of indene-C 60 multiadducts with poly(3-hexylthiophene) Advanced Functional Materials. 22: 4115-4127. DOI: 10.1002/Adfm.201200336  0.401
2011 Glover WJ, Larsen RE, Schwartz BJ. Simulating the formation of sodium:electron tight-contact pairs: watching the solvation of atoms in liquids one molecule at a time. The Journal of Physical Chemistry. A. 115: 5887-94. PMID 21428430 DOI: 10.1021/Jp1101434  0.824
2011 Larsen RE, Glover WJ, Schwartz BJ. Response to comments on "does the hydrated electron occupy a cavity?" Science. 331: 1387-e. DOI: 10.1126/Science.1197884  0.821
2010 Glover WJ, Larsen RE, Schwartz BJ. Nature of sodium atoms/(Na(+), e(-)) contact pairs in liquid tetrahydrofuran. The Journal of Physical Chemistry. B. 114: 11535-43. PMID 20809654 DOI: 10.1021/Jp103961J  0.814
2010 Larsen RE, Glover WJ, Schwartz BJ. Does the hydrated electron occupy a cavity? Science (New York, N.Y.). 329: 65-9. PMID 20595609 DOI: 10.1126/Science.1189588  0.837
2010 Glover WJ, Larsen RE, Schwartz BJ. First principles multielectron mixed quantum/classical simulations in the condensed phase. II. The charge-transfer-to-solvent states of sodium anions in liquid tetrahydrofuran. The Journal of Chemical Physics. 132: 144102. PMID 20405980 DOI: 10.1063/1.3352565  0.831
2010 Glover WJ, Larsen RE, Schwartz BJ. First principles multielectron mixed quantum/classical simulations in the condensed phase. I. An efficient Fourier-grid method for solving the many-electron problem. The Journal of Chemical Physics. 132: 144101. PMID 20405979 DOI: 10.1063/1.3352564  0.831
2010 Glover WJ, Larsen RE, Schwartz BJ. How does a solvent affect chemical bonds? Mixed quantum/classical simulations with a full CI treatment of the bonding electrons Journal of Physical Chemistry Letters. 1: 165-169. DOI: 10.1021/Jz9000938  0.811
2010 Reese MO, Nardes AM, Rupert BL, Larsen RE, Olson DC, Lloyd MT, Shaheen SE, Ginley DS, Rumbles G, Kopidakis N. Photoinduced degradation of polymer and polymer-fullerene active layers: Experiment and theory Advanced Functional Materials. 20: 3476-3483. DOI: 10.1002/Adfm.201001079  0.319
2009 Larsen RE, Glover WJ, Schwartz BJ. Comment on "An electron-water pseudopotential for condensed phase simulation" [J. Chem. Phys. 86, 3462 (1987)]. The Journal of Chemical Physics. 131: 037101; author reply. PMID 19624239 DOI: 10.1063/1.3175801  0.82
2009 Taylor RE, Carver CT, Larsen RE, Dmitrenko O, Bai S, Dybowski C. Revisiting HgCl2: A solution- and solid-state 199Hg NMR and ZORA-DFT computational study Journal of Molecular Structure. 930: 99-109. DOI: 10.1016/J.Molstruc.2009.04.045  0.383
2008 Glover WJ, Larsen RE, Schwartz BJ. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase. The Journal of Chemical Physics. 129: 164505. PMID 19045282 DOI: 10.1063/1.2996350  0.848
2007 Shkrob IA, Glover WJ, Larsen RE, Schwartz BJ. The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory: single-excitation configuration interaction study. The Journal of Physical Chemistry. A. 111: 5232-43. PMID 17530823 DOI: 10.1021/Jp0682816  0.842
2007 Cavanagh MC, Larsen RE, Schwartz BJ. Watching Na atoms solvate into (Na+,e-) contact pairs: untangling the ultrafast charge-transfer-to-solvent dynamics of Na- in tetrahydrofuran (THF). The Journal of Physical Chemistry. A. 111: 5144-57. PMID 17523607 DOI: 10.1021/Jp071132I  0.79
2006 Bedard-Hearn MJ, Larsen RE, Schwartz BJ. Moving solvated electrons with light: nonadiabatic mixed quantum/classical molecular dynamics simulations of the relocalization of photoexcited solvated electrons in tetrahydrofuran (THF). The Journal of Chemical Physics. 125: 194509. PMID 17129125 DOI: 10.1063/1.2358131  0.726
2006 Bedard-Hearn MJ, Larsen RE, Schwartz BJ. Projections of quantum observables onto classical degrees of freedom in mixed quantum-classical simulations: understanding linear response failure for the photoexcited hydrated electron. Physical Review Letters. 97: 130403. PMID 17026014 DOI: 10.1103/Physrevlett.97.130403  0.601
2006 Larsen RE, Bedard-Hearn MJ, Schwartz BJ. Exploring the role of decoherence in condensed-phase nonadiabatic dynamics: a comparison of different mixed quantum/classical simulation algorithms for the excited hydrated electron. The Journal of Physical Chemistry. B. 110: 20055-66. PMID 17020394 DOI: 10.1021/Jp0629745  0.615
2006 Smallwood CJ, Mejia CN, Glover WJ, Larsen RE, Schwartz BJ. A computationally efficient exact pseudopotential method. II. Application to the molecular pseudopotential of an excess electron interacting with tetrahydrofuran (THF). The Journal of Chemical Physics. 125: 074103. PMID 16942318 DOI: 10.1063/1.2218835  0.801
2006 Smallwood CJ, Larsen RE, Glover WJ, Schwartz BJ. A computationally efficient exact pseudopotential method. I. Analytic reformulation of the Phillips-Kleinman theory. The Journal of Chemical Physics. 125: 074102. PMID 16942317 DOI: 10.1063/1.2218834  0.791
2006 Larsen RE, Schwartz BJ. Nonadiabatic molecular dynamics simulations of correlated electrons in solution. 2. A prediction for the observation of hydrated dielectrons with pump-probe spectroscopy. The Journal of Physical Chemistry. B. 110: 9692-7. PMID 16686520 DOI: 10.1021/Jp0553232  0.698
2006 Larsen RE, Schwartz BJ. Nonadiabatic molecular dynamics simulations of correlated electrons in solution. 1. Full configuration interaction (CI) excited-state relaxation dynamics of hydrated dielectrons. The Journal of Physical Chemistry. B. 110: 9681-91. PMID 16686519 DOI: 10.1021/Jp055322+  0.669
2006 Larsen RE, Schwartz BJ. Full configuration interaction computer simulation study of the thermodynamic and kinetic stability of hydrated dielectrons. The Journal of Physical Chemistry. B. 110: 1006-14. PMID 16471635 DOI: 10.1021/Jp0546453  0.712
2005 Bedard-Hearn MJ, Larsen RE, Schwartz BJ. Mean-field dynamics with stochastic decoherence (MF-SD): a new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence. The Journal of Chemical Physics. 123: 234106. PMID 16392913 DOI: 10.1063/1.2131056  0.561
2005 Bedard-Hearn MJ, Larsen RE, Schwartz BJ. The role of solvent structure in the absorption spectrum of solvated electrons: mixed quantum/classical simulations in tetrahydrofuran. The Journal of Chemical Physics. 122: 134506. PMID 15847480 DOI: 10.1063/1.1867378  0.684
2004 Larsen RE, Schwartz BJ. Mixed quantum/classical molecular dynamics simulations of the hydrated dielectron: The role of exchange in condensed-phase structure, dynamics, and spectroscopy Journal of Physical Chemistry B. 108: 11760-11773. DOI: 10.1021/Jp048951C  0.715
2003 Smallwood CJ, Bosma WB, Larsen RE, Schwartz BJ. The role of electronic symmetry in charge-transfer-to-solvent reactions: Quantum nonadiabatic computer simulation of photoexcited sodium anions Journal of Chemical Physics. 119: 11263-11277. DOI: 10.1063/1.1618733  0.829
2003 Larsen RE, Schwartz BJ. Efficient real-space configuration-interaction method for the simulation of multielectron mixed quantum and classical nonadiabatic molecular dynamics in the condensed phase Journal of Chemical Physics. 119: 7672-7684. DOI: 10.1063/1.1610438  0.67
2003 Bedard-Hearn MJ, Larsen RE, Schwartz BJ. Understanding Nonequilibrium Solute and Solvent Motions through Molecular Projections:  Computer Simulations of Solvation Dynamics in Liquid Tetrahydrofuran (THF) The Journal of Physical Chemistry B. 107: 14464-14475. DOI: 10.1021/jp035846e  0.519
2003 Bedard-Hearn MJ, Larsen RE, Schwartz BJ. Understanding Nonequilibrium Solute and Solvent Motions through Molecular Projections: Computer Simulations of Solvation Dynamics in Liquid Tetrahydrofuran (THF) Journal of Physical Chemistry B. 107: 14464-14475. DOI: 10.1021/Jp035846E  0.608
2003 Bedard-Hearn MJ, Larsen RE, Schwartz BJ. Hidden breakdown of linear response: Projections of molecular motions in nonequilibrium simulations of solvation dynamics Journal of Physical Chemistry A. 107: 4773-4777. DOI: 10.1021/Jp034383+  0.559
2001 Larsen RE, Metiu H. Resolution and polarization in apertureless near-field microscopy The Journal of Chemical Physics. 114: 6851-6860. DOI: 10.1063/1.1349546  0.477
1999 Larsen RE, Stratt RM. Instantaneous pair theory for high-frequency vibrational energy relaxation in fluids Journal of Chemical Physics. 110: 1036-1052. DOI: 10.1063/1.478185  0.621
1998 Larsen RE, Stratt RM. Mutual-nearest-neighbor pairs in fluids Chemical Physics Letters. 297: 211-216. DOI: 10.1016/S0009-2614(98)01139-7  0.625
1997 Larsen RE, David EF, Goodyear G, Stratt RM. Instantaneous perspectives on solute relaxation in fluids: The common origins of nonpolar solvation dynamics and vibrational population relaxation Journal of Chemical Physics. 107: 524-543. DOI: 10.1063/1.474413  0.771
1996 Goodyear G, Larsen RE, Stratt RM. Molecular origin of friction in liquids. Physical Review Letters. 76: 243-246. PMID 10061052 DOI: 10.1103/Physrevlett.76.243  0.752
1996 Larsen RE, Goodyear G, Stratt RM. Liquid theory for the instantaneous normal modes of a liquid. II. Solutions Journal of Chemical Physics. 104: 2987-3002. DOI: 10.1063/1.471120  0.765
Show low-probability matches.