Karsten Krogh-Jespersen

Overview

Best Publications

• Lasing action in a family of perylene derivatives: singlet absorption and emission spectra, triplet absorption and oxygen quenching constants, and molecular mechanics and semiempirical molecular orbital calculations

  Mahin Sadrai;Linda Hadel;Ronald R. Sauers;Syeda Husain

  338
  Citations

• Why Do Cationic Carbon Monoxide Complexes Have High C−O Stretching Force Constants and Short C−O Bonds? Electrostatic Effects, Not σ-Bonding

  Alan S. Goldman;Karsten Krogh-Jespersen

  334
  Citations

• Highly effective pincer-ligated iridium catalysts for alkane dehydrogenation. DFT calculations of relevant thermodynamic, kinetic, and spectroscopic properties.

  Keming Zhu;Patrick D. Achord;Xiawei Zhang;Karsten Krogh-Jespersen

  309
  Citations

• The glycine zwitterion does not exist in the gas phase: results from a detailed ab initio electronic structure study

  Yanbo Ding;Karsten Krogh-Jespersen

  269
  Citations

• An Anisotropic Polarizable Water Model: Incorporation of All-Atom Polarizabilities into Molecular Mechanics Force Fields

  Dan N. Bernardo;Yanbo Ding;Karsten Krogh-Jespersen;Ronald M. Levy

  258
  Citations

• Charge-transfer absorptions of copper(II)-imidazole and copper(II)-imidazolate chromophores

  Timothy G. Fawcett;Ernest E. Bernarducci;Karsten Krogh-Jespersen;Harvey J. Schugar

  230
  Citations

• Net Oxidative Addition of C(sp3)-F Bonds to Iridium via Initial C-H Bond Activation

  Jongwook Choi;David Y. Wang;Sabuj Kundu;Yuriy Choliy

  217
  Citations

• Thermochemical alkane dehydrogenation catalyzed in solution without the use of a hydrogen acceptor

  Wei-wei Xu;Glen P. Rosini;Karsten Krogh-Jespersen;Alan S. Goldman

  215
  Citations

• Aromaticity in small rings containing boron and carbon, ((CH)2(BH)n, n = 1,2): comarisons with isoelectronic carbocations. The decisive roles of orbital mixing and nonbonded 1,3-interactions in the structures of four-membered rings

  K. Krogh-Jespersen;D. Cremer;J. D. Dill;J. A. Pople

  192
  Citations

• Addition of C−H Bonds to the Catalytically Active Complex (PCP)Ir (PCP = η3-2,6-(tBu2PCH2)2C6H3)

  Mira Kanzelberger;Bharat Singh;Margaret Czerw;Karsten Krogh-Jespersen

  182
  Citations

• HIV-1 reverse transcriptase structure with RNase H inhibitor dihydroxy benzoyl naphthyl hydrazone bound at a novel site.

  Daniel M. Himmel;Stefan G. Sarafianos;Stefan G. Sarafianos;Sanjeewa Dharmasena;Mohammed M. Hossain

  175
  Citations

• Combined Computational and Experimental Study of Substituent Effects on the Thermodynamics of H2, CO, Arene, and Alkane Addition to Iridium

  Karsten Krogh-Jespersen;Margaret Czerw;Keming Zhu;Bharat Singh

  173
  Citations

• Rational design and synthesis of highly active pincer-iridium catalysts for alkane dehydrogenation

  Sabuj Kundu;Yuriy Choliy;Gao Zhuo;Ritu Ahuja

  156
  Citations

• On the mechanism of (PCP)Ir-catalyzed acceptorless dehydrogenation of alkanes: a combined computational and experimental study.

  Karsten Krogh-Jespersen;Margaret Czerw;Nadine Summa;Kenton B. Renkema

  156
  Citations

• Solvent effects on optical absorption spectra: the 1A1 .fwdarw. 1A2 transition of formaldehyde in water

  John T. Blair;Karsten Krogh-Jespersen;Ronald M. Levy

  155
  Citations

• Evaluating the Thermodynamics of Electrocatalytic N2 Reduction in Acetonitrile

  Brian M. Lindley;Aaron M. Appel;Karsten Krogh-Jespersen;James M. Mayer

  148
  Citations

• Dimerization of Alkynes Promoted by a Pincer-Ligated Iridium Complex. C−C Reductive Elimination Inhibited by Steric Crowding

  Rajshekhar Ghosh;Xiawei Zhang;Patrick Achord;Thomas J. Emge

  147
  Citations

• Dimethoxycarbene: direct observation of an archetypal nucleophilic carbene

  Robert A. Moss;Marek. Wlostowski;Shilan. Shen;Karsten. Krogh-Jespersen

  145
  Citations

• The 1:1 glycine zwitterion‐water complex: An ab initio electronic structure study

  Yanbo Ding;Karsten Krogh-Jespersen

  139
  Citations

• Molecular dynamics simulation of time-resolved fluorescence and nonequilibrium solvation of formaldehyde in water

  Ronald M. Levy;Douglas B. Kitchen;John T. Blair;Karsten. Krogh-Jespersen

  138
  Citations

• Structural and energetic features of fully substituted silylenes, disilenes, and silylsilylenes (SiX2, X2SiSiX2, and XSiSiX3; X = lithium, methyl, and fluorine)

  Karsten Krogh-Jespersen

  137
  Citations