Publications by authors named "Deepa Devarajan"

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Molecular Dynamics Simulation of the Structures, Dynamics, and Aggregation of Dissolved Organic Matter.
Deepa Devarajan, Liyuan Liang, Baohua Gu, Scott C Brooks, Jerry M Parks

Environ Sci Technol· November 2020

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The AQUA-MER databases and aqueous speciation server: A web resource for multiscale modeling of mercury speciation.
Peng Lian, Luanjing Guo, Deepa Devarajan, Jerry M Parks, Scott L Painter

J Comput Chem· January 2020

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Antimony(v) cations for the selective catalytic transformation of aldehydes into symmetric ethers, α,β-unsaturated aldehydes, and 1,3,5-trioxanes.
Renzo Arias Ugarte, Deepa Devarajan, Ryan M Mushinski, Todd W Hudnall

Dalton Trans· July 2016

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Hydrodynamic Radii of Intrinsically Disordered Proteins Determined from Experimental Polyproline II Propensities.
Maria E Tomasso, Micheal J Tarver, Deepa Devarajan, Steven T Whitten

PLoS Comput Biol· January 2016

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Activation-strain analysis reveals unexpected origin of fast reactivity in heteroaromatic azadiene inverse-electron-demand diels-alder cycloadditions.
Austin Talbot, Deepa Devarajan, Samantha J Gustafson, Israel Fernández, F Matthias Bickelhaupt

J Org Chem· January 2015

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Selective CH functionalization of methane, ethane, and propane by a perfluoroarene iodine(III) complex.
Michael M Konnick, Brian G Hashiguchi, Deepa Devarajan, Nicholas C Boaz, T Brent Gunnoe

Angew Chem Int Ed Engl· September 2014

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1,2-Addition of dihydrogen across rhodium(III)-OMe bonds.
Samantha A Burgess, Deepa Devarajan, Tamara Bolaño, Daniel H Ess, T Brent Gunnoe

Inorg Chem· May 2014

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Intermolecular N-H oxidative addition of ammonia, alkylamines, and arylamines to a planar σ(3)-phosphorus compound via an entropy-controlled electrophilic mechanism.
Sean M McCarthy, Yi-Chun Lin, Deepa Devarajan, Ji Woong Chang, Hemant P Yennawar

J Am Chem Soc· March 2014

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Main-group compounds selectively oxidize mixtures of methane, ethane, and propane to alcohol esters.
Brian G Hashiguchi, Michael M Konnick, Steven M Bischof, Samantha J Gustafson, Deepa Devarajan

Science· March 2014

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Direct stereospecific synthesis of unprotected N-H and N-Me aziridines from olefins.
Jawahar L Jat, Mahesh P Paudyal, Hongyin Gao, Qing-Long Xu, Muhammed Yousufuddin, Deepa Devarajan

Science· January 2014

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Theory of divalent main group H2 activation: electronics and quasiclassical trajectories.
Deepa Devarajan, Charles E Doubleday, Daniel H Ess

Inorg Chem· August 2013

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Variational fractional-spin density-functional theory for diradicals.
Degao Peng, Xiangqian Hu, Deepa Devarajan, Daniel H Ess, Erin R Johnson

J Chem Phys· September 2012

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Are they linear, bent, or cyclic? Quantum chemical investigation of the heavier group 14 and group 15 homologues of HCN and HNC.
Deepa Devarajan, Gernot Frenking

Chem Asian J· June 2012

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Metal-mediated dihydrogen activation. What determines the transition-state geometry?
Deepa Devarajan, Daniel H Ess

Inorg Chem· June 2012

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Theory of late-transition-metal alkyl and heteroatom bonding: analysis of Pt, Ru, Ir, and Rh complexes.
Deepa Devarajan, T Brent Gunnoe, Daniel H Ess

Inorg Chem· June 2012

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Chiral salicyloxazolines as auxiliaries for the asymmetric synthesis of ruthenium polypyridyl complexes.
Lei Gong, Seann P Mulcahy, Deepa Devarajan, Klaus Harms, Gernot Frenking

Inorg Chem· September 2010

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