| Year |
Citation |
Score |
| 2024 |
Clough ME, Ochoa Rivera E, Parham RL, Ault AP, Zimmerman PM, McNeil AJ, Tewari A. Enhancing Confidence in Microplastic Spectral Identification via Conformal Prediction. Environmental Science & Technology. PMID 39590922 DOI: 10.1021/acs.est.4c05167 |
0.538 |
|
| 2024 |
Dang DK, Einkauf JD, Ma X, Custelcean R, Ma YZ, Zimmerman PM, Bryantsev VS. Photoisomerization mechanism of iminoguanidinium receptors from spectroscopic methods and quantum chemical calculations. Physical Chemistry Chemical Physics : Pccp. PMID 39246286 DOI: 10.1039/d4cp02747g |
0.302 |
|
| 2024 |
Wang Y, Das S, Aboulhosn K, Champagne SE, Gemmel PM, Skinner KC, Ragsdale SW, Zimmerman PM, Narayan ARH. Nature-Inspired Radical Pyridoxal-Mediated C-C Bond Formation. Journal of the American Chemical Society. PMID 39106078 DOI: 10.1021/jacs.4c05997 |
0.787 |
|
| 2024 |
Zhelavskyi O, Parikh S, Jhang YJ, Staples RJ, Zimmerman PM, Nagorny P. Green Light Promoted Iridium(III)/Copper(I)-Catalyzed Addition of Alkynes to Aziridinoquinoxalines Through the Intermediacy of Azomethine Ylides. Angewandte Chemie (International Ed. in English). e202318876. PMID 38267370 DOI: 10.1002/anie.202318876 |
0.785 |
|
| 2023 |
Skinner KC, Kammeraad JA, Wymore T, Narayan ARH, Zimmerman PM. Simulating Electron Transfer Reactions in Solution: Radical-Polar Crossover. The Journal of Physical Chemistry. B. 127: 10097-10107. PMID 37976536 DOI: 10.1021/acs.jpcb.3c06120 |
0.797 |
|
| 2023 |
Di Felice R, Mayes ML, Richard RM, Williams-Young DB, Chan GK, de Jong WA, Govind N, Head-Gordon M, Hermes MR, Kowalski K, Li X, Lischka H, Mueller KT, Mutlu E, Niklasson AMN, ... ... Zimmerman PM, et al. A Perspective on Sustainable Computational Chemistry Software Development and Integration. Journal of Chemical Theory and Computation. PMID 37769271 DOI: 10.1021/acs.jctc.3c00419 |
0.602 |
|
| 2022 |
Hannigan MD, Tami JL, Zimmerman PM, McNeil AJ. Rethinking Catalyst Trapping in Ni-Catalyzed Thieno[3,2-]thiophene Polymerization. Macromolecules. 55: 10821-10830. PMID 37396500 DOI: 10.1021/acs.macromol.2c01521 |
0.788 |
|
| 2022 |
Alam B, Jiang H, Zimmerman PM, Herbert JM. State-specific solvation for restricted active space spin-flip (RAS-SF) wave functions based on the polarizable continuum formalism. The Journal of Chemical Physics. 156: 194110. PMID 35597663 DOI: 10.1063/5.0091636 |
0.49 |
|
| 2021 |
Wang S, Zhelavskyi O, Lee J, Argüelles AJ, Khomutnyk YY, Mensah E, Guo H, Hourani R, Zimmerman PM, Nagorny P. Studies of Catalyst-Controlled Regioselective Acetalization and Its Application to Single-Pot Synthesis of Differentially Protected Saccharides. Journal of the American Chemical Society. PMID 34705439 DOI: 10.1021/jacs.1c08448 |
0.776 |
|
| 2021 |
Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Zimmerman PM, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522 |
0.684 |
|
| 2021 |
Hannigan MD, McNeil AJ, Zimmerman PM. Using to Identify Ni Bidentate Phosphine Complexes . Inorganic Chemistry. PMID 34405991 DOI: 10.1021/acs.inorgchem.1c01720 |
0.774 |
|
| 2021 |
Chazovachii PT, Somers MJ, Robo MT, Collias DI, James MI, Marsh ENG, Zimmerman PM, Alfaro JF, McNeil AJ. Giving superabsorbent polymers a second life as pressure-sensitive adhesives. Nature Communications. 12: 4524. PMID 34312375 DOI: 10.1038/s41467-021-24488-9 |
0.538 |
|
| 2021 |
Muthike AK, Carlotti B, Madu IK, Jiang H, Kim H, Wu Q, Yu L, Zimmerman PM, Goodson T. The Role of the Core Attachment Positioning in Triggering Intramolecular Singlet Exciton Fission in Perylene Diimide Tetramers. The Journal of Physical Chemistry. B. PMID 33961426 DOI: 10.1021/acs.jpcb.1c02534 |
0.68 |
|
| 2020 |
Lipinski BM, Walker KL, Clayman NE, Morris LS, Jugovic TME, Roessler AG, Getzler YDYL, MacMillan SN, Zare RN, Zimmerman PM, Waymouth RM, Coates GW. Mechanistic Study of Isotactic Poly(propylene oxide) Synthesis using a Tethered Bimetallic Chromium Salen Catalyst. Acs Catalysis. 10: 8960-8967. PMID 34367720 DOI: 10.1021/acscatal.0c02135 |
0.62 |
|
| 2020 |
Carlotti B, Madu IK, Kim H, Cai Z, Jiang H, Muthike AK, Yu L, Zimmerman PM, Goodson T. Activating intramolecular singlet exciton fission by altering π-bridge flexibility in perylene diimide trimers for organic solar cells. Chemical Science. 11: 8757-8770. PMID 34123128 DOI: 10.1039/d0sc03271a |
0.693 |
|
| 2020 |
Carreras A, Jiang H, Pokhilko P, Krylov AI, Zimmerman PM, Casanova D. Calculation of spin-orbit couplings using RASCI spinless one-particle density matrices: Theory and applications. The Journal of Chemical Physics. 153: 214107. PMID 33291917 DOI: 10.1063/5.0029146 |
0.476 |
|
| 2020 |
Motta LC, Chien AD, Rask AE, Zimmerman P. Mercury Magnetic Isotope Effect: A Plausible Photochemical Mechanism. The Journal of Physical Chemistry. A. PMID 32314920 DOI: 10.1021/Acs.Jpca.0C00661 |
0.786 |
|
| 2020 |
Vázquez RJ, Yun JH, Muthike AK, Howell M, Kim H, Madu IK, Kim T, Zimmerman P, Lee JY, Goodson Iii T. New Direct Approach for Determining the Reverse Intersystem Crossing Rate in Organic TADF Emitters. Journal of the American Chemical Society. PMID 32294387 DOI: 10.1021/Jacs.0C01225 |
0.471 |
|
| 2020 |
Sati G, Martin J, Xu Y, Malakar T, Zimmerman PM, Montgomery J. Fluoride Migration Catalysis Enables Simple, Stereoselective, and Iterative Glycosylation. Journal of the American Chemical Society. PMID 32207615 DOI: 10.1021/Jacs.0C03165 |
0.366 |
|
| 2020 |
Curtis ER, Vitek AK, Hannigan MD, Zimmerman PM. Quantum Chemical Investigation of Dimerization in the Schlenk Equilibrium of Thiophene Grignard Reagents. The Journal of Physical Chemistry. A. PMID 32011885 DOI: 10.1021/Acs.Jpca.9B09985 |
0.799 |
|
| 2020 |
Jenkins AD, Robo MT, Zimmerman PM, Montgomery J. Nickel-Catalyzed Three-Component Cycloadditions of Enoates, Alkynes, and Aldehydes. The Journal of Organic Chemistry. PMID 32004432 DOI: 10.1021/Acs.Joc.9B02446 |
0.339 |
|
| 2020 |
Wang S, Arguelles AJ, Tay JH, Hotta M, Zimmerman PM, Nagorny P. Experimental and Computational Studies on Regiodivergent Chiral Phosphoric Acid Catalyzed Cycloisomerization of Mupirocin Methyl Ester. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31905253 DOI: 10.1002/Chem.201905222 |
0.629 |
|
| 2020 |
Carlotti B, Madu IK, Kim H, Cai Z, Jiang H, Muthike AK, Yu L, Zimmerman PM, Goodson T. Activating intramolecular singlet exciton fission by altering π-bridge flexibility in perylene diimide trimers for organic solar cells Chemical Science. 11: 8757-8770. DOI: 10.1039/D0Sc03271A |
0.533 |
|
| 2020 |
Lipinski BM, Walker KL, Clayman NE, Morris LS, Jugovic TME, Roessler AG, Getzler YDYL, MacMillan SN, Zare RN, Zimmerman PM, Waymouth RM, Coates GW. Mechanistic Study of Isotactic Poly(propylene oxide) Synthesis using a Tethered Bimetallic Chromium Salen Catalyst Acs Catalysis. 10: 8960-8967. DOI: 10.1021/Acscatal.0C02135 |
0.623 |
|
| 2020 |
Vitek AK, Jugovic TME, Zimmerman PM. Revealing the Strong Relationships between LigandConformers and ActivationBarriers: A Case Study of Bisphosphine Reductive Elimination Acs Catalysis. 10: 7136-7145. DOI: 10.1021/Acscatal.0C00618 |
0.338 |
|
| 2019 |
Doyon TJ, Perkins JC, Baker Dockrey SA, Romero EO, Skinner KC, Zimmerman PM, Narayan ARH. Chemoenzymatic -Quinone Methide Formation. Journal of the American Chemical Society. PMID 31840992 DOI: 10.1021/Jacs.9B10474 |
0.775 |
|
| 2019 |
Kanungo B, Zimmerman PM, Gavini V. Exact exchange-correlation potentials from ground-state electron densities. Nature Communications. 10: 4497. PMID 31582755 DOI: 10.1038/S41467-019-12467-0 |
0.337 |
|
| 2019 |
Tweedy SE, Rodríguez Benítez A, Narayan ARH, Zimmerman PM, Brooks CL, Wymore T. Hydroxyl Radical-Coupled Electron-Transfer Mechanism of Flavin-Dependent Hydroxylases. The Journal of Physical Chemistry. B. PMID 31532200 DOI: 10.1021/Acs.Jpcb.9B08178 |
0.384 |
|
| 2019 |
Lutz JP, Davydovich O, Hannigan MD, Moore JS, Zimmerman PM, McNeil AJ. Functionalized and Degradable Polyphthalaldehyde Derivatives. Journal of the American Chemical Society. PMID 31483630 DOI: 10.1021/Jacs.9B07508 |
0.758 |
|
| 2019 |
Walker E, Kammeraad JA, Goetz J, Robo M, Tewari A, Zimmerman PM. Learning to Predict Reaction Conditions: Relationships between Solvent, Molecular Structure, and Catalyst. Journal of Chemical Information and Modeling. PMID 31381340 DOI: 10.1021/Acs.Jcim.9B00313 |
0.306 |
|
| 2019 |
Zimmerman PM, Rask AE. Evaluation of full valence correlation energies and gradients. The Journal of Chemical Physics. 150: 244117. PMID 31255060 DOI: 10.1063/1.5100934 |
0.366 |
|
| 2019 |
Majewski MA, Chmielewski PJ, Chien A, Hong Y, Lis T, Witwicki M, Kim D, Zimmerman PM, Stępień M. 5,10-Dimesityldiindeno[1,2-:2',1'-]phenanthrene: a stable biradicaloid derived from Chichibabin's hydrocarbon. Chemical Science. 10: 3413-3420. PMID 30996930 DOI: 10.1039/C9Sc00170K |
0.791 |
|
| 2019 |
Vázquez RJ, Kim H, Zimmerman PM, Goodson T. Using ultra-fast spectroscopy to probe the excited state dynamics of a reported highly efficient thermally activated delayed fluorescence chromophore Journal of Materials Chemistry C. 7: 4210-4221. DOI: 10.1039/C8Tc05957H |
0.485 |
|
| 2019 |
Leone AK, Dewyer AL, Kubo T, Zimmerman PM, McNeil AJ. Toward one‐pot olefin/thiophene block copolymers using an
in situ
ligand exchange Journal of Polymer Science Part a: Polymer Chemistry. 57: 1601-1605. DOI: 10.1002/Pola.29426 |
0.578 |
|
| 2018 |
Albright H, Riehl PS, McAtee CC, Reid JP, Ludwig JR, Karp L, Zimmerman PM, Sigman MS, Schindler CS. Catalytic Carbonyl-Olefin Metathesis of Aliphatic Ketones: Iron(III) Homo-Dimers as Lewis Acidic Superelectrophiles. Journal of the American Chemical Society. PMID 30596414 DOI: 10.1021/Jacs.8B11840 |
0.321 |
|
| 2018 |
Kim H, Zimmerman PM. Coupled double triplet state in singlet fission. Physical Chemistry Chemical Physics : Pccp. 20: 30083-30094. PMID 30484452 DOI: 10.1039/C8Cp06256K |
0.518 |
|
| 2018 |
Aldaz C, Kammeraad JA, Zimmerman PM. Discovery of conical intersection mediated photochemistry with growing string methods. Physical Chemistry Chemical Physics : Pccp. PMID 30357173 DOI: 10.1039/C8Cp04703K |
0.336 |
|
| 2018 |
Gregolińska H, Majewski M, Chmielewski PJ, Gregoliński J, Chien A, Zhou J, Wu YL, Bae YJ, Wasielewski MR, Zimmerman PM, Stępień M. Fully Conjugated [4]Chrysaorene. Redox-Coupled Anion Binding in a Tetraradicaloid Macrocycle. Journal of the American Chemical Society. PMID 30289699 DOI: 10.1021/Jacs.8B09385 |
0.78 |
|
| 2018 |
Ludwig JR, Watson RB, Nasrallah DJ, Gianino JB, Zimmerman PM, Wiscons RA, Schindler CS. Interrupted carbonyl-olefin metathesis via oxygen atom transfer. Science (New York, N.Y.). 361: 1363-1369. PMID 30262500 DOI: 10.1126/Science.Aar8238 |
0.326 |
|
| 2018 |
Li MW, Zimmerman PM. Stepwise basis set selection. Journal of Computational Chemistry. 39: 2153-2162. PMID 30239020 DOI: 10.1002/Jcc.25363 |
0.318 |
|
| 2018 |
Burdick RK, Varnavski O, Molina A, Zimmerman PM, Upton L, Goodson Iii T. Predicting and Controlling Entangled Two-Photon Absorption in Diatomic Molecules. The Journal of Physical Chemistry. A. PMID 30223648 DOI: 10.1021/Acs.Jpca.8B07466 |
0.325 |
|
| 2018 |
Rudenko AE, Clayman NE, Walker KL, Maclaren JK, Zimmerman PM, Waymouth RM. Ligand-Induced Reductive Elimination of Ethane from Azopyridine Palladium Dimethyl Complexes. Journal of the American Chemical Society. PMID 30160962 DOI: 10.1021/Jacs.8B06398 |
0.517 |
|
| 2018 |
Lu SY, Mukhopadhyay S, Froese RDJ, Zimmerman PM. Virtual Screening of Hole Transport, Electron Transport, and HOST Layers for Effective OLED Design. Journal of Chemical Information and Modeling. PMID 29949358 DOI: 10.1021/Acs.Jcim.8B00044 |
0.764 |
|
| 2018 |
Kim H, Keller B, Ho-Wu R, Abeyasinghe N, Vázquez RJ, Goodson Iii T, Zimmerman PM. Enacting Two-Electron Transfer from a TT State of Intramolecular Singlet Fission. Journal of the American Chemical Society. PMID 29741376 DOI: 10.1021/Jacs.8B01884 |
0.5 |
|
| 2018 |
Jafari M, Zimmerman PM. Uncovering reaction sequences on surfaces through graphical methods. Physical Chemistry Chemical Physics : Pccp. PMID 29498390 DOI: 10.1039/C8Cp00044A |
0.336 |
|
| 2018 |
Chien AD, Holmes AA, Otten M, Umrigar CJ, Sharma S, Zimmerman PM. Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction. The Journal of Physical Chemistry. A. PMID 29473750 DOI: 10.1021/Acs.Jpca.8B01554 |
0.785 |
|
| 2018 |
Vitek AK, Leone AK, McNeil AJ, Zimmerman PM. Spin-Switching Transmetalation at Ni Diimine Catalysts Acs Catalysis. 8: 3655-3666. DOI: 10.1021/Acscatal.7B03974 |
0.653 |
|
| 2018 |
Keller B, Cai Z, Muthike AK, Sahu PK, Kim H, Eshun A, Zimmerman PM, Zhang D, Goodson T. Investigating the Optical Properties of Thiophene Additions to s-Indacene Donors with Diketopyrrolopyrrole, Isoindigo, and Thienothiophene Acceptors The Journal of Physical Chemistry C. 122: 27713-27733. DOI: 10.1021/Acs.Jpcc.8B08567 |
0.483 |
|
| 2018 |
Madu IK, Muller EW, Kim H, Shaw J, Burney-Allen AA, Zimmerman P, Jeffries-El M, Goodson T. Heteroatom and Side Chain Effects on the Optical and Photophysical Properties: Ultrafast and Nonlinear Spectroscopy of New Naphtho[1,2-b:5,6-b′]difuran Donor Polymers The Journal of Physical Chemistry C. 122: 17049-17066. DOI: 10.1021/Acs.Jpcc.8B03914 |
0.462 |
|
| 2018 |
Roessler AG, Zimmerman PM. Examining the Ways To Bend and Break Reaction Pathways Using Mechanochemistry The Journal of Physical Chemistry C. 122: 6996-7004. DOI: 10.1021/Acs.Jpcc.8B00467 |
0.309 |
|
| 2018 |
Carlotti B, Cai Z, Kim H, Sharapov V, Madu IK, Zhao D, Chen W, Zimmerman PM, Yu L, Goodson T. Charge Transfer and Aggregation Effects on the Performance of Planar vs Twisted Nonfullerene Acceptor Isomers for Organic Solar Cells Chemistry of Materials. 30: 4263-4276. DOI: 10.1021/Acs.Chemmater.8B01047 |
0.479 |
|
| 2017 |
Zimmerman PM. Strong correlation in incremental full configuration interaction. The Journal of Chemical Physics. 146: 224104. PMID 29166079 DOI: 10.1063/1.4985566 |
0.36 |
|
| 2017 |
Childers MI, Vitek AK, Morris LS, Widger PCB, Ahmed SM, Zimmerman PM, Coates GW. Isospecific, Chain Shuttling Polymerization of Propylene Oxide using a Bimetallic Chromium Catalyst: A New Route to Semicrystalline Polyols. Journal of the American Chemical Society. PMID 28671825 DOI: 10.1021/Jacs.7B00194 |
0.523 |
|
| 2017 |
Kim H, Goodson Iii T, Zimmerman PM. Density Functinoal Physicality in Electronic Coupling Estimation: Benchmarks and Error Analysis. The Journal of Physical Chemistry Letters. PMID 28661148 DOI: 10.1021/Acs.Jpclett.7B01434 |
0.487 |
|
| 2017 |
Tay JH, Argüelles AJ, DeMars MD, Zimmerman PM, Sherman DH, Nagorny P. Regiodivergent Glycosylations of 6-Deoxy-erythronolide B and Oleandomycin-Derived Macrolactones Enabled by Chiral Acid Catalysis. Journal of the American Chemical Society. PMID 28627172 DOI: 10.1021/Jacs.7B03198 |
0.611 |
|
| 2017 |
Zimmerman PM. Singlet-Triplet Gaps Through Incremental Full Configuration Interaction. The Journal of Physical Chemistry. A. PMID 28530830 DOI: 10.1021/Acs.Jpca.7B03998 |
0.355 |
|
| 2017 |
Zimmerman PM. Incremental full configuration interaction. The Journal of Chemical Physics. 146: 104102. PMID 28298122 DOI: 10.1063/1.4977727 |
0.339 |
|
| 2017 |
Jafari M, Zimmerman PM. Reliable and efficient reaction path and transition state finding for surface reactions with the growing string method. Journal of Computational Chemistry. PMID 28130776 DOI: 10.1002/Jcc.24720 |
0.375 |
|
| 2017 |
Chien AD, Zimmerman PM. Recovering dynamic correlation in spin flip configuration interaction through a difference dedicated approach. The Journal of Chemical Physics. 146: 014103. PMID 28063440 DOI: 10.1063/1.4973245 |
0.794 |
|
| 2017 |
Chien AD, Zimmerman PM. Iterative submatrix diagonalisation for large configuration interaction problems Molecular Physics. 116: 107-117. DOI: 10.1080/00268976.2017.1368727 |
0.782 |
|
| 2017 |
Nett AJ, Montgomery J, Zimmerman PM. Entrances, Traps, and Rate-Controlling Factors for Nickel-Catalyzed C–H Functionalization Acs Catalysis. 7: 7352-7362. DOI: 10.1021/Acscatal.7B02919 |
0.357 |
|
| 2017 |
Dewyer AL, Zimmerman PM. Simulated Mechanism for Palladium-Catalyzed, Directed γ-Arylation of Piperidine Acs Catalysis. 7: 5466-5477. DOI: 10.1021/Acscatal.7B01390 |
0.365 |
|
| 2017 |
Leone AK, Souther KD, Vitek AK, LaPointe AM, Coates GW, Zimmerman PM, McNeil AJ. Mechanistic Insight into Thiophene Catalyst-Transfer Polymerization Mediated by Nickel Diimine Catalysts Macromolecules. 50: 9121-9127. DOI: 10.1021/Acs.Macromol.7B02271 |
0.682 |
|
| 2017 |
Vázquez RJ, Kim H, Kobilka BM, Hale BJ, Jeffries-EL M, Zimmerman P, Goodson T. Evaluating the Effect of Heteroatoms on the Photophysical Properties of Donor–Acceptor Conjugated Polymers Based on 2,6-Di(thiophen-2-yl)benzo[1,2-b:4,5-b′]difuran: Two-Photon Cross-Section and Ultrafast Time-Resolved Spectroscopy The Journal of Physical Chemistry C. 121: 14382-14392. DOI: 10.1021/Acs.Jpcc.7B01767 |
0.458 |
|
| 2017 |
Dewyer AL, Argüelles AJ, Zimmerman PM. Methods for exploring reaction space in molecular systems Wiley Interdisciplinary Reviews: Computational Molecular Science. 8: e1354. DOI: 10.1002/Wcms.1354 |
0.342 |
|
| 2017 |
Souther KD, Leone AK, Vitek AK, Palermo EF, LaPointe AM, Coates GW, Zimmerman PM, McNeil AJ. Trials and tribulations of designing multitasking catalysts for olefin/thiophene block copolymerizations Journal of Polymer Science Part a: Polymer Chemistry. 56: 132-137. DOI: 10.1002/Pola.28885 |
0.693 |
|
| 2016 |
Smith ML, Leone AK, Zimmerman PM, McNeil AJ. Impact of Preferential π-Binding in Catalyst-Transfer Polycondensation of Thiazole Derivatives. Acs Macro Letters. 5: 1411-1415. PMID 35651203 DOI: 10.1021/acsmacrolett.6b00886 |
0.582 |
|
| 2016 |
Kammeraad JA, Zimmerman PM. Estimating the Derivative Coupling Vector Using Gradients. The Journal of Physical Chemistry Letters. 7: 5074-5079. PMID 27973885 DOI: 10.1021/Acs.Jpclett.6B02501 |
0.345 |
|
| 2016 |
Dewyer AL, Zimmerman PM. Finding reaction mechanisms, intuitive or otherwise. Organic & Biomolecular Chemistry. PMID 27942662 DOI: 10.1039/C6Ob02183B |
0.334 |
|
| 2016 |
Ludwig JR, Zimmerman PM, Gianino JB, Schindler CS. Iron(III)-catalysed carbonyl-olefin metathesis. Nature. PMID 27120158 DOI: 10.1038/Nature17432 |
0.344 |
|
| 2016 |
Pendleton IM, Pérez-Temprano MH, Sanford MS, Zimmerman PM. Experimental and Computational Assessment of Reactivity and Mechanism in C(sp(3))-N Bond-Forming Reductive Elimination from Palladium(IV). Journal of the American Chemical Society. PMID 27087364 DOI: 10.1021/Jacs.6B02714 |
0.354 |
|
| 2016 |
Li MW, Pendleton IM, Nett AJ, Zimmerman PM. Mechanism for Forming B,C,N,O Rings from NH3BH3 and CO2 via Reaction Discovery Computations. The Journal of Physical Chemistry. A. PMID 26844585 DOI: 10.1021/Acs.Jpca.5B11156 |
0.345 |
|
| 2016 |
Smith ML, Leone AK, Zimmerman PM, McNeil AJ. Impact of Preferential π-Binding in Catalyst-Transfer Polycondensation of Thiazole Derivatives Acs Macro Letters. 5: 1411-1415. DOI: 10.1021/Acsmacrolett.6B00886 |
0.615 |
|
| 2016 |
Hale LVA, Malakar T, Tseng KNT, Zimmerman PM, Paul A, Szymczak NK. The Mechanism of Acceptorless Amine Double Dehydrogenation by N,N,N-Amide Ruthenium(II) Hydrides: A Combined Experimental and Computational Study Acs Catalysis. 6: 4799-4813. DOI: 10.1021/Acscatal.6B01465 |
0.662 |
|
| 2016 |
Ellington BR, Paul B, Das D, Vitek AK, Zimmerman PM, Marsh ENG. An Unusual Iron-Dependent Oxidative Deformylation Reaction Providing Insight into Hydrocarbon Biosynthesis in Nature Acs Catalysis. 6: 3293-3300. DOI: 10.1021/Acscatal.6B00592 |
0.301 |
|
| 2016 |
Zhao Y, Nett AJ, McNeil AJ, Zimmerman PM. Computational Mechanism for Initiation and Growth of Poly(3-hexylthiophene) Using Palladium N-Heterocyclic Carbene Precatalysts Macromolecules. 49: 7632-7641. DOI: 10.1021/Acs.Macromol.6B01648 |
0.608 |
|
| 2016 |
Kim H, Goodson T, Zimmerman PM. Achieving Accurate Reduction Potential Predictions for Anthraquinones in Water and Aprotic Solvents: Effects of Inter- and Intramolecular H-Bonding and Ion Pairing The Journal of Physical Chemistry C. 120: 22235-22247. DOI: 10.1021/Acs.Jpcc.6B07558 |
0.527 |
|
| 2015 |
Khomutnyk YY, Arguelles AJ, Winschel GA, Sun Z, Zimmerman PM, Nagorny P. Studies of the Mechanism and Origins of Enantioselectivity for the Chiral Phosphoric Acid-Catalyzed Stereoselective Spi-roketalization Reactions. Journal of the American Chemical Society. PMID 26641317 DOI: 10.1021/Jacs.5B12528 |
0.651 |
|
| 2015 |
Zimmerman PM, Molina AR, Smereka P. Orbitals with intermediate localization and low coupling: spanning the gap between canonical and localized orbitals. The Journal of Chemical Physics. 143: 014106. PMID 26156464 DOI: 10.1063/1.4923084 |
0.302 |
|
| 2015 |
Nett AJ, Zhao W, Zimmerman PM, Montgomery J. Highly Active Nickel Catalysts for C-H Functionalization Identified through Analysis of Off-Cycle Intermediates. Journal of the American Chemical Society. 137: 7636-9. PMID 26057139 DOI: 10.1021/Jacs.5B04548 |
0.325 |
|
| 2015 |
Zimmerman PM. Single-ended transition state finding with the growing string method. Journal of Computational Chemistry. 36: 601-11. PMID 25581279 DOI: 10.1002/Jcc.23833 |
0.361 |
|
| 2015 |
Zimmerman PM. Navigating molecular space for reaction mechanisms: An efficient, automated procedure Molecular Simulation. 41: 43-54. DOI: 10.1080/08927022.2014.894999 |
0.353 |
|
| 2015 |
Shao Y, Gan Z, Epifanovsky E, Gilbert ATB, Wormit M, Kussmann J, Lange AW, Behn A, Deng J, Feng X, Ghosh D, Goldey M, Horn PR, Jacobson LD, Kaliman I, ... ... Zimmerman PM, et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Molecular Physics. 113: 184-215. DOI: 10.1080/00268976.2014.952696 |
0.751 |
|
| 2015 |
Bhunya S, Zimmerman PM, Paul A. Unraveling the crucial role of metal-free catalysis in borazine and polyborazylene formation in transition-metal-catalyzed ammonia-borane dehydrogenation Acs Catalysis. 5: 3478-3493. DOI: 10.1021/Cs502129M |
0.646 |
|
| 2015 |
Chien AD, Molina AR, Abeyasinghe N, Varnavski OP, Goodson T, Zimmerman PM. Structure and Dynamics of the 1(TT) State in a Quinoidal Bithiophene: Characterizing a Promising Intramolecular Singlet Fission Candidate Journal of Physical Chemistry C. 119: 28258-28268. DOI: 10.1021/Acs.Jpcc.5B07786 |
0.792 |
|
| 2015 |
Tranca DC, Zimmerman PM, Gomes J, Lambrecht D, Keil FJ, Head-Gordon M, Bell AT. Hexane Cracking on ZSM-5 and Faujasite Zeolites: A QM/MM/QCT Study Journal of Physical Chemistry C. 119: 28836-28853. DOI: 10.1021/Acs.Jpcc.5B07457 |
0.743 |
|
| 2014 |
Sun Z, Winschel GA, Zimmerman PM, Nagorny P. Enantioselective synthesis of piperidines through the formation of chiral mixed phosphoric acid acetals: experimental and theoretical studies. Angewandte Chemie (International Ed. in English). 53: 11194-8. PMID 25196818 DOI: 10.1002/Anie.201405128 |
0.629 |
|
| 2013 |
Zimmerman PM. Growing string method with interpolation and optimization in internal coordinates: method and examples. The Journal of Chemical Physics. 138: 184102. PMID 23676024 DOI: 10.1063/1.4804162 |
0.345 |
|
| 2013 |
Zimmerman PM. Automated discovery of chemically reasonable elementary reaction steps. Journal of Computational Chemistry. 34: 1385-92. PMID 23508333 DOI: 10.1002/Jcc.23271 |
0.357 |
|
| 2013 |
Zimmerman PM, Musgrave CB, Head-Gordon M. A correlated electron view of singlet fission. Accounts of Chemical Research. 46: 1339-47. PMID 23427823 DOI: 10.1021/Ar3001734 |
0.677 |
|
| 2013 |
Bell F, Zimmerman PM, Casanova D, Goldey M, Head-Gordon M. Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips. Physical Chemistry Chemical Physics : Pccp. 15: 358-66. PMID 23169047 DOI: 10.1039/C2Cp43293E |
0.784 |
|
| 2013 |
Mallikarjun Sharada S, Zimmerman PM, Bell AT, Head-Gordon M. Insights into the kinetics of cracking and dehydrogenation reactions of light alkanes in H-MFI Journal of Physical Chemistry C. 117: 12600-12611. DOI: 10.1021/Jp402506M |
0.591 |
|
| 2013 |
Zimmerman P. Reliable transition state searches integrated with the growing string method Journal of Chemical Theory and Computation. 9: 3043-3050. DOI: 10.1021/Ct400319W |
0.323 |
|
| 2012 |
Mallikarjun Sharada S, Zimmerman PM, Bell AT, Head-Gordon M. Automated Transition State Searches without Evaluating the Hessian. Journal of Chemical Theory and Computation. 8: 5166-74. PMID 26593206 DOI: 10.1021/Ct300659D |
0.787 |
|
| 2012 |
Zimmerman PM, Bell F, Goldey M, Bell AT, Head-Gordon M. Restricted active space spin-flip configuration interaction: theory and examples for multiple spin flips with odd numbers of electrons. The Journal of Chemical Physics. 137: 164110. PMID 23126698 DOI: 10.1063/1.4759076 |
0.779 |
|
| 2012 |
Zimmerman PM, Tranca DC, Gomes J, Lambrecht DS, Head-Gordon M, Bell AT. Ab initio simulations reveal that reaction dynamics strongly affect product selectivity for the cracking of alkanes over H-MFI. Journal of the American Chemical Society. 134: 19468-76. PMID 23072346 DOI: 10.1021/Ja3089372 |
0.756 |
|
| 2012 |
Gomes J, Zimmerman PM, Head-Gordon M, Bell AT. Accurate prediction of hydrocarbon interactions with zeolites utilizing improved exchange-correlation functionals and QM/MM methods: Benchmark calculations of adsorption enthalpies and application to ethene methylation by methanol Journal of Physical Chemistry C. 116: 15406-15414. DOI: 10.1021/Jp303321S |
0.582 |
|
| 2012 |
Mallikarjun Sharada S, Zimmerman PM, Bell AT, Head-Gordon M. Automated transition state searches without evaluating the hessian Journal of Chemical Theory and Computation. 8: 5166-5174. DOI: 10.1021/ct300659d |
0.484 |
|
| 2012 |
Mlinar AN, Zimmerman PM, Celik FE, Head-Gordon M, Bell AT. Effects of Brønsted-acid site proximity on the oligomerization of propene in H-MFI Journal of Catalysis. 288: 65-73. DOI: 10.1016/J.Jcat.2012.01.002 |
0.762 |
|
| 2011 |
Behn A, Zimmerman PM, Bell AT, Head-Gordon M. Incorporating Linear Synchronous Transit Interpolation into the Growing String Method: Algorithm and Applications. Journal of Chemical Theory and Computation. 7: 4019-25. PMID 26598348 DOI: 10.1021/Ct200654U |
0.604 |
|
| 2011 |
Zimmerman PM, Head-Gordon M, Bell AT. Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites. Journal of Chemical Theory and Computation. 7: 1695-703. PMID 26596433 DOI: 10.1021/Ct2001655 |
0.58 |
|
| 2011 |
Behn A, Zimmerman PM, Bell AT, Head-Gordon M. Efficient exploration of reaction paths via a freezing string method. The Journal of Chemical Physics. 135: 224108. PMID 22168681 DOI: 10.1063/1.3664901 |
0.598 |
|
| 2011 |
Stück D, Baker TA, Zimmerman P, Kurlancheek W, Head-Gordon M. On the nature of electron correlation in C60. The Journal of Chemical Physics. 135: 194306. PMID 22112081 DOI: 10.1063/1.3661158 |
0.779 |
|
| 2011 |
Zimmerman PM, Bell F, Casanova D, Head-Gordon M. Mechanism for singlet fission in pentacene and tetracene: from single exciton to two triplets. Journal of the American Chemical Society. 133: 19944-52. PMID 22084927 DOI: 10.1021/Ja208431R |
0.656 |
|
| 2011 |
Roy L, Zimmerman PM, Paul A. Changing lanes from concerted to stepwise hydrogenation: the reduction mechanism of frustrated Lewis acid-base pair trapped CO2 to methanol by ammonia-borane. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 435-9. PMID 21207556 DOI: 10.1002/Chem.201002282 |
0.646 |
|
| 2011 |
Zimmerman PM, Zhang Z, Musgrave CB. Dynamic mechanisms for ammonia borane thermolysis in solvent: Deviation from gas-phase minimum-energy pathways Journal of Physical Chemistry Letters. 2: 276-281. DOI: 10.1021/Jz101629D |
0.545 |
|
| 2011 |
Behn A, Zimmerman PM, Bell AT, Head-Gordon M. Incorporating linear synchronous transit interpolation into the growing string method: Algorithm and applications Journal of Chemical Theory and Computation. 7: 4019-4025. DOI: 10.1021/ct200654u |
0.487 |
|
| 2011 |
Zimmerman PM, Head-Gordon M, Bell AT. Selection and validation of charge and lennard-jones parameters for QM/MM simulations of hydrocarbon interactions with zeolites Journal of Chemical Theory and Computation. 7: 1695-1703. DOI: 10.1021/ct2001655 |
0.476 |
|
| 2011 |
Zimmerman PM, Bell F, Head-Gordon M. Multiple exciton generation in organic materials through singlet fission: A theoretical perspective 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings. |
0.568 |
|
| 2011 |
Zimmerman PM, Bell F, Head-Gordon M. Model systems for singlet fission in organic solar cells Acs National Meeting Book of Abstracts. |
0.55 |
|
| 2011 |
Zhang Z, Cui Y, Zimmerman P, Musgrave C. Multiple-exicton generation in quantum dots, an ab initio study Acs National Meeting Book of Abstracts. |
0.485 |
|
| 2010 |
Zimmerman PM, Zhang Z, Musgrave CB. Simultaneous two-hydrogen transfer as a mechanism for efficient CO(2) reduction. Inorganic Chemistry. 49: 8724-8. PMID 20804148 DOI: 10.1021/Ic100454Z |
0.573 |
|
| 2010 |
Zimmerman PM, Zhang Z, Musgrave CB. Singlet fission in pentacene through multi-exciton quantum states. Nature Chemistry. 2: 648-52. PMID 20651727 DOI: 10.1038/Nchem.694 |
0.587 |
|
| 2010 |
Zimmerman PM, Zhang Z, Musgrave CB. Ab initio mechanism for singlet fission in acene solar cells through dark states Acs National Meeting Book of Abstracts. |
0.48 |
|
| 2009 |
Zimmerman PM, Toulouse J, Zhang Z, Musgrave CB, Umrigar CJ. Excited states of methylene from quantum Monte Carlo. The Journal of Chemical Physics. 131: 124103. PMID 19791848 DOI: 10.1063/1.3220671 |
0.567 |
|
| 2009 |
Zimmerman PM, Paul A, Musgrave CB. Catalytic dehydrogenation of ammonia borane at Ni monocarbene and dicarbene catalysts. Inorganic Chemistry. 48: 5418-33. PMID 19456138 DOI: 10.1021/Ic900417Z |
0.735 |
|
| 2009 |
Zimmerman PM, Paul A, Zhang Z, Musgrave CB. The role of free N-heterocyclic carbene (NHC) in the catalytic dehydrogenation of ammonia-borane in the nickel NHC system. Angewandte Chemie (International Ed. in English). 48: 2201-5. PMID 19204967 DOI: 10.1002/Anie.200803211 |
0.707 |
|
| 2009 |
Zimmerman PM, Paul A, Zhang Z, Musgrave CB. Oligomerization and autocatalysis of NH2BH2 with ammonia-borane. Inorganic Chemistry. 48: 1069-81. PMID 19125668 DOI: 10.1021/Ic801731S |
0.709 |
|
| 2009 |
Zhang Z, Zimmerman P, Musgrave CB. Electrochemical hydrogenation and hydrogen evolution on carbon nanotubes Acs National Meeting Book of Abstracts. |
0.438 |
|
| 2007 |
Blakey I, George GA, Hill DJT, Liu H, Rasoul F, Rintoul L, Zimmerman P, Whittaker AK. Mechanism of 157 nm photodegradation of poly[4,5-difluoro-2,2- bis(trifluoromethyl)-1,3-dioxole-co-tetrafluoroethylene] (Teflon AF) Macromolecules. 40: 8954-8961. DOI: 10.1021/Ma071549M |
0.326 |
|
| 2007 |
Paul A, Musgrave CB, Zimmerman P. Ir-Pincer dihydrogen complex catalyzed dehydrogenation of ammonia-borane differs from ethane dehydrogenation Acs National Meeting Book of Abstracts. |
0.478 |
|
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