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Chemistry

D-Index
62
Citations
12980
World Ranking
8874
National Ranking
72

Overview

Jacob Kongsted is affiliated with the University of Southern Denmark in Denmark. Their research spans interdisciplinary fields connecting physics, chemistry, and biology.

The scientist's primary fields of study include:

  • Physics and Astronomy
  • Biochemistry, Genetics and Molecular Biology

Within these broader domains, Kongsted's work focuses on several subfields:

  • Atomic and Molecular Physics, and Optics
  • Molecular Biology
  • Materials Chemistry
  • Artificial Intelligence
  • Spectroscopy

The main research topics addressed by Kongsted include:

  • Spectroscopy and Quantum Chemical Studies
  • Lipid Membrane Structure and Behavior
  • Quantum and electron transport phenomena
  • Quantum Computing Algorithms and Architecture
  • Quantum Information and Cryptography
  • Crystallization and Solubility Studies
  • Advanced Chemical Physics Studies

Kongsted has contributed to various scientific journals, with frequent publications appearing in:

  • Journal of Chemical Theory and Computation
  • The Journal of Physical Chemistry B
  • The Cambridge Structural Database
  • The Journal of Chemical Physics
  • arXiv (Cornell University)

Notable recent papers authored or co-authored by Kongsted include:

  • "Recent developments in the medicinal chemistry of single boron atom-containing compounds" (2021), Acta Pharmaceutica Sinica B
  • "Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems" (2020), The Journal of Chemical Physics
  • "Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials" (2020), Journal of Chemical Theory and Computation
  • "Frontiers in Multiscale Modeling of Photoreceptor Proteins" (2020), Photochemistry and Photobiology
  • "Substituted 9-Diethylaminobenzo[a]phenoxazin-5-ones (Nile Red Analogues): Synthesis and Photophysical Properties" (2020), The Journal of Organic Chemistry

Throughout their research career, Kongsted has collaborated frequently with several co-authors, including:

  • Peter Reinholdt
  • Stephan P. A. Sauer
  • Sonia Coriani
  • Erik Rosendahl Kjellgren
  • Karl Michael Ziems

Best Publications

  • The Dalton quantum chemistry program system

    Kestutis Aidas;Celestino Angeli;Keld L. Bak;Vebjørn Bakken

  • Excited States in Solution through Polarizable Embedding

    Jógvan Magnus Olsen;Kęstutis Aidas;Jacob Kongsted

  • Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model.

    Carles Curutchet;Aurora Muñoz-Losa;Susanna Monti;Jacob Kongsted

  • Polarizability of molecular clusters as calculated by a dipole interaction model

    Lasse Jensen;Per Olof Åstrand;Per Olof Åstrand;Anders Osted;Jacob Kongsted

  • Dalton, a molecular electronic structure program, Release Dalton2011

    C Angeli;K. L. Bak;V. Bakken;O. Christiansen

  • Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP

    Maarten T. P. Beerepoot;Daniel Henrik Friese;Nanna Holmgaard List;Jacob Kongsted

  • Photosynthetic Light-Harvesting Is Tuned by the Heterogeneous Polarizable Environment of the Protein

    Carles Curutchet;Jacob Kongsted;Aurora Muñoz-Losa;Hoda Hossein-Nejad

  • The Journey of HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors (NNRTIs) from Lab to Clinic

    Vigneshwaran Namasivayam;Murugesan Vanangamudi;Victor G. Kramer;Sonali Kurup

  • Molecular Properties through Polarizable Embedding

    Jógvan Magnus Haugaard Olsen;Jacob Kongsted

  • Overview of Recent Strategic Advances in Medicinal Chemistry

    Gaochan Wu;Tong Zhao;Dongwei Kang;Jian Zhang

  • Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde

    Christian B. Nielsen;Ove Christiansen;Kurt V. Mikkelsen;Jacob Kongsted

  • An improved method to predict the entropy term with the MM/PBSA approach

    Jacob Kongsted;Ulf Ryde

  • Excitation energies in solution: the fully polarizable QM/MM/PCM method.

    Arnfinn Hykkerud Steindal;Kenneth Ruud;Luca Frediani;Kęstutis Aidas

  • The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories

    Jacob Kongsted;Anders Osted;Kurt V. Mikkelsen;Ove Christiansen

  • The polarizable embedding coupled cluster method.

    Kristian Sneskov;Tobias Schwabe;Jacob Kongsted;Ove Christiansen

  • Linear response functions for coupled cluster/molecular mechanics including polarization interactions

    Jacob Kongsted;Anders Osted;Kurt V. Mikkelsen;Ove Christiansen

  • Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution.

    Ciro A. Guido;Stefan Knecht;Jacob Kongsted;Benedetta Mennucci

  • Coupled Cluster Calculation of the n → π* Electronic Transition of Acetone in Aqueous Solution

    Kestutis Aidas;Jacob Kongsted;and Anders Osted;Kurt V. Mikkelsen

  • Recent developments in the medicinal chemistry of single boron atom-containing compounds

    Shu Song;Ping Gao;Lin Sun;Dongwei Kang

  • Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties.

    Jacob Kongsted;Ove Christiansen

  • Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution

    Jacob Kongsted;Thomas Bondo Pedersen;Mikkel Strange;Anders Osted

Frequent Co-Authors

Kurt V. Mikkelsen
Kurt V. Mikkelsen University of Copenhagen
Ove Christiansen
Ove Christiansen Aarhus University
Hans Ågren
Hans Ågren Uppsala University
Kenneth Ruud
Kenneth Ruud University of Tromsø - The Arctic University of Norway
Stephan P. A. Sauer
Stephan P. A. Sauer University of Copenhagen
Benedetta Mennucci
Benedetta Mennucci University of Pisa
Ulf Ryde
Ulf Ryde Lund University
Sonia Coriani
Sonia Coriani Technical University of Denmark
Christian B. Nielsen
Christian B. Nielsen Queen Mary University of London
Xinyong Liu
Xinyong Liu Shandong University

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