Journal of Chemical Theory and Computation, 1549-9618

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  1. 2020
  2. What Is the Structure of the E4 Intermediate in Nitrogenase?

    Lili Cao & Ulf Ryde, 2020 Jan 31, In : Journal of Chemical Theory and Computation. 16, p. 1936−1952

    Research output: Contribution to journalArticle

  3. The ANO-R Basis Set

    J. Patrick Zobel, Per Olof Widmark & Valera Veryazov, 2020 Jan 14, In : Journal of Chemical Theory and Computation. 16, 1, p. 278-294 17 p.

    Research output: Contribution to journalArticle

  4. Generalized Moment Correction for Long-Ranged Electrostatics

    Björn Stenqvist, Vidar Aspelin & Mikael Lund, 2020, In : Journal of Chemical Theory and Computation. 16, 6, p. 3737-3745 9 p.

    Research output: Contribution to journalArticle

  5. 2019
  6. Local Grand Canonical Monte Carlo Simulation Method for Confined Fluids

    Phuong Vo, Hongduo Lu, Ke Ma, Jan Forsman & Clifford E. Woodward, 2019 Dec 10, In : Journal of Chemical Theory and Computation. 15, 12, p. 6944-6957 14 p.

    Research output: Contribution to journalArticle

  7. OpenMolcas: From Source Code to Insight

    Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Francesco Aquilante, Jochen Autschbach, Jie J. Bao, Sergey I. Bokarev, Nikolay A. Bogdanov, Rebecca K. Carlson, Liviu F. Chibotaru, Joel Creutzberg, Nike Dattani, Mickaël G. Delcey, Sijia S. Dong, Andreas Dreuw, Leon Freitag, Luis Manuel Frutos, Laura Gagliardi, Frédéric Gendron & 43 others, Angelo Giussani, Leticia González, Gilbert Grell, Meiyuan Guo, Chad E. Hoyer, Marcus Johansson, Sebastian Keller, Stefan Knecht, Goran Kovačević, Erik Källman, Giovanni Li Manni, Marcus Lundberg, Yingjin Ma, Sebastian Mai, João Pedro Malhado, Per Åke Malmqvist, Philipp Marquetand, Stefanie A. Mewes, Jesper Norell, Massimo Olivucci, Markus Oppel, Quan Manh Phung, Kristine Pierloot, Felix Plasser, Markus Reiher, Andrew M. Sand, Igor Schapiro, Prachi Sharma, Christopher J. Stein, Lasse Kragh Sørensen, Donald G. Truhlar, Mihkel Ugandi, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Oskar Weser, Tomasz A. Wesołowski, Per Olof Widmark, Sebastian Wouters, Alexander Zech, J. Patrick Zobel & Roland Lindh, 2019 Jan 1, In : Journal of Chemical Theory and Computation. 15, 11, p. 5925-5964

    Research output: Contribution to journalReview article

  8. Temperature Dependence of Intrinsically Disordered Proteins in Simulations: What are We Missing?

    S. Jephthah, L. Staby, B. B. Kragelund & M. Skepö, 2019, In : Journal of Chemical Theory and Computation. 15, 4, p. 2672-2683 12 p.

    Research output: Contribution to journalArticle

  9. 2018
  10. Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations

    Meiting Wang, Ye Mei & Ulf Ryde, 2018 Oct 26, In : Journal of Chemical Theory and Computation. 14, p. 6613 6622 p.

    Research output: Contribution to journalArticle

  11. Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations

    Ulf Ryde, Martin Olsson & Casper Steinmann, 2018 May 17, In : Journal of Chemical Theory and Computation. 14, p. 3228 3237 p.

    Research output: Contribution to journalArticle

  12. 2017
  13. Relativistic Polarizable Embedding

    Erik Donovan Hedegård, Radovan Bast, Jacob Kongsted, Jógvan Magnus Haugaard Olsen & Hans Jørgen Aagaard Jensen, 2017 Jun 13, In : Journal of Chemical Theory and Computation. 13, 6, p. 2870-2880 11 p.

    Research output: Contribution to journalArticle

  14. Comparison of QM/MM Methods To Obtain Ligand-Binding Free Energies

    Martin A. Olsson & Ulf Ryde, 2017 May 9, In : Journal of Chemical Theory and Computation. 13, 5, p. 2245-2253 9 p.

    Research output: Contribution to journalArticle

  15. Optimized long-range corrected density functionals for electronic and optical properties of bare and ligated CdSe quantum dots

    O. S. Bokareva, M. F. Shibl, Mohammed J. Al-Marri, T. Pullerits & O Kühn, 2017, In : Journal of Chemical Theory and Computation. 13, 1, p. 110-116 7 p.

    Research output: Contribution to journalArticle

  16. 2016
  17. Does the DFT Self-Interaction Error Affect Energies Calculated in Proteins with Large QM Systems?

    Adam Fouda & Ulf Ryde, 2016 Nov 8, In : Journal of Chemical Theory and Computation. 12, 11, p. 5667-5679 13 p.

    Research output: Contribution to journalArticle

  18. Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. the Model

    Anders Öhrn, Jose M. Hermida-Ramon & Gunnar Karlström, 2016 May 10, In : Journal of Chemical Theory and Computation. 12, 5, p. 2298-2311 14 p.

    Research output: Contribution to journalArticle

  19. Optimal Displacement Parameters in Monte Carlo Simulations

    Pascal Hebbeker, Per Linse & Stefanie Schneider, 2016 Apr 12, In : Journal of Chemical Theory and Computation. 12, 4, p. 1459-1465 7 p.

    Research output: Contribution to journalArticle

  20. 2015
  21. Molecular Dynamics Simulations and Neutron Reflectivity as an Effective Approach To Characterize Biological Membranes and Related Macromolecular Assemblies

    L. Darre, J. Iglesias-Fernandez, A. Kohlmeyer, Hanna Wacklin & C. Domene, 2015, In : Journal of Chemical Theory and Computation. 11, 10, p. 4875-4884

    Research output: Contribution to journalArticle

  22. Molecular Dynamics Simulations of Intrinsically Disordered Proteins: Force Field Evaluation and Comparison with Experiment

    Joao Henriques, Carolina Cragnell & Marie Skepö, 2015, In : Journal of Chemical Theory and Computation. 11, 7, p. 3420-3431

    Research output: Contribution to journalArticle

  23. 2014
  24. Robust Estimation of Diffusion-Optimized Ensembles for Enhanced Sampling

    Pengfei Tian, Sigurdur Jonsson, Jesper Ferkinghoff-Borg, Sergi V. Krivov, Kresten Lindorff-Larsen, Anders Irbäck & Wouter Boomsma, 2014, In : Journal of Chemical Theory and Computation. 10, 2, p. 543-553

    Research output: Contribution to journalArticle

  25. 2013
  26. Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations

    Jonas Boström, Francesco Aquilante, Thomas Bondo Pedersen & Roland Lindh, 2013, In : Journal of Chemical Theory and Computation. 9, 1, p. 204-212

    Research output: Contribution to journalArticle

  27. Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction

    Jilai Li, Ricardo A. Mata & Ulf Ryde, 2013, In : Journal of Chemical Theory and Computation. 9, 3, p. 1799-1807

    Research output: Contribution to journalArticle

  28. Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins

    Marie-Celine Van Severen, Ulf Ryde, Olivier Parisel & Jean-Philip Piquernal, 2013, In : Journal of Chemical Theory and Computation. 9, 5, p. 2416-2424

    Research output: Contribution to journalArticle

  29. 2012
  30. Coupled Cluster and Moller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions

    Jonas Boström, Michal Pitonak, Francesco Aquilante, Pavel Neogrady, Thomas Bondo Pedersen & Roland Lindh, 2012, In : Journal of Chemical Theory and Computation. 8, 6, p. 1921-1928

    Research output: Contribution to journalArticle

  31. Improving the Efficiency of Protein-Ligand Binding Free-Energy Calculations by System Truncation

    Samuel Genheden & Ulf Ryde, 2012, In : Journal of Chemical Theory and Computation. 8, 4, p. 1449-1458

    Research output: Contribution to journalArticle

  32. Subtle Monte Carlo Updates in Dense Molecular Systems

    Sandro Bottaro, Wouter Boomsma, Kristoffer E. Johansson, Christian Andreetta, Thomas Hamelryck & Jesper Ferkinghoff-Borg, 2012, In : Journal of Chemical Theory and Computation. 8, 2, p. 695-702

    Research output: Contribution to journalArticle

  33. 2011
  34. Comparison of Methods to Obtain Force-Field Parameters for Metal Sites

    LiHong Hu & Ulf Ryde, 2011, In : Journal of Chemical Theory and Computation. 7, 8, p. 2452-2463

    Research output: Contribution to journalArticle

  35. Comparison of the Efficiency of the LIE and MM/GBSA Methods to Calculate Ligand-Binding Energies

    Samuel Genheden & Ulf Ryde, 2011, In : Journal of Chemical Theory and Computation. 7, 11, p. 3768-3778

    Research output: Contribution to journalArticle

  36. Conformational Dependence of Isotropic Polarizabilities

    Pär Söderhjelm, Jacob Kongsted & Ulf Ryde, 2011, In : Journal of Chemical Theory and Computation. 7, 5, p. 1404-1414

    Research output: Contribution to journalArticle

  37. On the Convergence of QM/MM Energies

    LiHong Hu, Paer Soederhjelm & Ulf Ryde, 2011, In : Journal of Chemical Theory and Computation. 7, 3, p. 761-777

    Research output: Contribution to journalArticle

  38. 2010
  39. Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

    Jonas Boström, Mickael Delcey, Francesco Aquilante, Luis Serrano-Andres, Thomas Bondo Pedersen & Roland Lindh, 2010, In : Journal of Chemical Theory and Computation. 6, 3, p. 747-754

    Research output: Contribution to journalArticle

  40. Fast Proton Titration Scheme for Multiscale Modeling of Protein Solutions

    Andre Azevedo Reis Teixeira, Mikael Lund & Fernando Luis Barroso da Silva, 2010, In : Journal of Chemical Theory and Computation. 6, 10, p. 3259-3266

    Research output: Contribution to journalArticle

  41. Ligand affinities estimated by quantum chemical calculations

    Pär Söderhjelm, Jacob Kongsted & Ulf Ryde, 2010, In : Journal of Chemical Theory and Computation. 6, 5, p. 1726-1737

    Research output: Contribution to journalArticle

  42. Nonpolar Solvation Free Energies of Protein-Ligand Complexes

    Samuel Genheden, Jacob Kongsted, Pär Söderhjelm & Ulf Ryde, 2010, In : Journal of Chemical Theory and Computation. 6, 11, p. 3558-3568

    Research output: Contribution to journalArticle

  43. Starting-Condition Dependence of Order Parameters Derived from Molecular Dynamics Simulations

    Samuel Genheden, Carl Diehl, Mikael Akke & Ulf Ryde, 2010, In : Journal of Chemical Theory and Computation. 6, 7, p. 2176-2190

    Research output: Contribution to journalArticle

  44. 2009
  45. Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions

    Jonas Boström, Francesco Aquilante, Thomas Bondo Pedersen & Roland Lindh, 2009, In : Journal of Chemical Theory and Computation. 5, 6, p. 1545-1553

    Research output: Contribution to journalArticle

  46. Location of Two Seams in the Proximity of the C-2v pi pi Minimum Energy Path of Formaldehyde

    Luca De Vico & Roland Lindh, 2009, In : Journal of Chemical Theory and Computation. 5, 1, p. 186-191

    Research output: Contribution to journalArticle

  47. Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities

    Pär Söderhjelm, Charlotte Husberg, Angela Strambi, Massimo Olivucci & Ulf Ryde, 2009, In : Journal of Chemical Theory and Computation. 5, 3, p. 649-658

    Research output: Contribution to journalArticle

  48. 2008
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