All Stories

  1. Computational prediction of C-H hydricities and their use in predicting the regioselectivity of electron rich C-H functionalisation reactions

    Article • November 2025, American Chemical Society (ACS)

    Jan H Jensen

  2. Finding Drug Candidate Hits With A Hundred Samples: Ultralow Data Screening With Active Learning

    Article • ChemistryEurope, August 2025, Wiley

    Jan H Jensen

  3. Enhancing chemical synthesis planning: automated quantum mechanics-based regioselectivity prediction for C–H activation with directing groups

    Article • Beilstein Journal of Organic Chemistry, June 2025, Beilstein Institut

    Jan H Jensen

  4. A Deep Generative Model for the Inverse Design of Transition Metal Ligands and Complexes

    Article • JACS Au, April 2025, American Chemical Society (ACS)

    Jan H Jensen

  5. Finding Drug Candidate Hits With a Hundred Samples: Ultra-low Data Screening With Active Learning

    Article • April 2025, American Chemical Society (ACS)

    Jan H Jensen

  6. Enhancing Chemical Synthesis Planning: Automated Quantum Mechanics-Based Regioselectivity Prediction for C-H Activation with Directing Groups

    Article • January 2025, American Chemical Society (ACS)

    Jan H Jensen

  7. Atom-based machine learning for estimating nucleophilicity and electrophilicity with applications to retrosynthesis and chemical stability

    Article • Chemical Science, January 2025, Royal Society of Chemistry

    Jan H Jensen

  8. SMILES All Around: Structure to SMILES conversion for Transition Metal Complexes

    Article • December 2024, American Chemical Society (ACS)

    Jan H Jensen

  9. Predicting C-H activation through hydride affinity and homolytic bond dissociation energies

    Article • November 2024, American Chemical Society (ACS)

    Jan H Jensen

  10. Atom-Based Machine Learning for Estimating Nucleophilicity and Electrophilicity with Applications to Retrosynthesis and Chemical Stability

    Article • October 2024, American Chemical Society (ACS)

    Jan H Jensen

  11. pKalculator: A pKa predictor for C–H bonds

    Article • Beilstein Journal of Organic Chemistry, July 2024, Beilstein Institut

    Jan H Jensen

  12. Discovery of molybdenum based nitrogen fixation catalysts with genetic algorithms

    Article • April 2024, American Chemical Society (ACS)

    Jan H Jensen

  13. Discovery of molybdenum based nitrogen fixation catalysts with genetic algorithms

    Article • March 2024, American Chemical Society (ACS)

    Jan H Jensen

  14. pKalculator: A pKa predictor for C-H bonds

    Article • March 2024, American Chemical Society (ACS)

    Jan H Jensen

  15. Automated quantum chemistry for estimating nucleophilicity and electrophilicity with applications to retrosynthesis and covalent inhibitors

    Article • Digital Discovery, January 2024, Royal Society of Chemistry

    Jan H Jensen

  16. Discovery of molybdenum based nitrogen fixation catalysts with genetic algorithms

    Article • Chemical Science, January 2024, Royal Society of Chemistry

    Jan H Jensen

  17. Toward De Novo Catalyst Discovery: Fast Identification of New Catalyst Candidates for Alcohol‐Mediated Morita–Baylis–Hillman Reactions**

    Article • Angewandte Chemie, October 2023, Wiley

    Jan H Jensen

  18. Toward De Novo Catalyst Discovery: Fast Identification of New Catalyst Candidates for Alcohol‐Mediated Morita–Baylis–Hillman Reactions**

    Article • Angewandte Chemie, October 2023, Wiley

    Jan H Jensen

  19. Automated Quantum Chemistry for Estimating Nucleophilicity and Electrophilicity with Applications to Retrosynthesis and Covalent Inhibitors

    Article • October 2023, American Chemical Society (ACS)

    Jan H Jensen

  20. Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets

    Article • September 2023, American Chemical Society (ACS)

    Jan H Jensen

  21. Genetic algorithm-based re-optimization of the Schrock catalyst for dinitrogen fixation

    Article • June 2023, American Chemical Society (ACS)

    Jan H Jensen

  22. Computational Evolution Of New Catalysts For The Morita–Baylis–Hillman Reaction**

    Article • Angewandte Chemie, March 2023, Wiley

    Jan H Jensen

  23. Computational Evolution Of New Catalysts For The Morita–Baylis–Hillman Reaction**

    Article • Angewandte Chemie, March 2023, Wiley

    Jan H Jensen

  24. Computational evolution of new catalysts for the Morita–Baylis–Hillman reaction

    Article • December 2022, American Chemical Society (ACS)

    Jan H Jensen

  25. Computational evolution of new catalysts for the Morita–Baylis–Hillman reaction

    Article • December 2022, American Chemical Society (ACS)

    Jan H Jensen

  26. What the Heck?─Automated Regioselectivity Calculations of Palladium-Catalyzed Heck Reactions Using Quantum Chemistry

    Article • ACS Omega, December 2022, American Chemical Society (ACS)

    Jan H Jensen

  27. Do machines dream of atoms? Crippen's logP as a quantitative molecular benchmark for explainable AI heatmaps

    Article • December 2022, American Chemical Society (ACS)

    Jan H Jensen

  28. What the Heck? – Automated regioselectivity calculations of palladium-catalyzed Heckreactions using quantum chemistry

    Article • September 2022, American Chemical Society (ACS)

    Jan H Jensen

  29. Computational evolution of new catalysts for the Morita–Baylis–Hillman reaction

    Article • August 2022, American Chemical Society (ACS)

    Jan H Jensen

  30. Substituent Control of σ-Interference Effects in the Transmission of Saturated Molecules

    Article • ACS Physical Chemistry Au, April 2022, American Chemical Society (ACS)

    Jan H Jensen

  31. Fast and automated identification of reactions with low barriers using meta-MD simulations

    Article • PeerJ Physical Chemistry, March 2022, PeerJ

    Jan H Jensen

  32. Do machines dream of atoms? A quantitative molecular benchmark for explainable AI heatmaps

    Article • March 2022, American Chemical Society (ACS)

    Jan H Jensen

  33. A Neural Network Approach for Property Determination of Molecular Solar Cell Candidates

    Article • The Journal of Physical Chemistry A, March 2022, American Chemical Society (ACS)

    Jan H Jensen

  34. RegioML: predicting the regioselectivity of electrophilic aromatic substitution reactions using machine learning

    Article • Digital Discovery, January 2022, Royal Society of Chemistry

    Jan H Jensen

  35. Improved Selection of Rare Reactions in Template-Based Retrosynthesis Predictions

    Article • December 2021, American Chemical Society (ACS)

    Jan H Jensen

  36. Fast and automated identification of reactions with low barriers using meta-MD simulations

    Article • December 2021, American Chemical Society (ACS)

    Jan H Jensen

  37. Virtual screening of norbornadiene-based molecular solar thermal energy storage systems using a genetic algorithm

    Article • The Journal of Chemical Physics, November 2021, American Institute of Physics

    Jan H Jensen

  38. Virtual screening of norbornadiene-based molecular solar thermal energy storage systems using a genetic algorithm

    Article • October 2021, American Chemical Society (ACS)

    Jan H Jensen

  39. RegioML: Predicting the regioselectivity of electrophilic aromatic substitution reactions using machine learning

    Article • September 2021, American Chemical Society (ACS)

    Jan H Jensen

  40. Fast and Automated Identification of Reactions with Low Barriers: The Decomposition of 3-Hydroperoxypropanal

    Article • July 2021, American Chemical Society (ACS)

    Jan H Jensen

  41. Virtual screening of norbornadiene-based molecular solar thermal energy storage systems using a genetic algorithm

    Article • July 2021, American Chemical Society (ACS)

    Jan H Jensen

  42. Fast and Automated Identification of Reactions with Low Barriers: The Decomposition of 3-Hydroperoxypropanal

    Article • May 2021, American Chemical Society (ACS)

    Jan H Jensen

  43. Fast and Automated Identification of Reactions with Low Barriers: The Decomposition of 3-Hydroperoxypropanal

    Article • March 2021, American Chemical Society (ACS)

    Jan H Jensen

  44. RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions

    Article • Journal of Cheminformatics, February 2021, Springer Science + Business Media

    Jan H Jensen

  45. High throughput virtual screening of 230 billion molecular solar heat battery candidates

    Article • PeerJ Physical Chemistry, February 2021, PeerJ

    Jan H Jensen

  46. Using a Genetic Algorithm to Find Molecules with Good Docking Scores

    Article • January 2021, American Chemical Society (ACS)

    Jan H Jensen

  47. Using a Genetic Algorithm to Find Molecules with Good Docking Scores

    Article • January 2021, American Chemical Society (ACS)

    Jan H Jensen

  48. RegioSQM20: Improved Prediction of the Regioselectivity of Electrophilic Aromatic Substitutions

    Article • December 2020, American Chemical Society (ACS)

    Jan H Jensen

  49. High Throughput Virtual Screening of 230 Billion Molecular Solar Heat Battery Candidates

    Article • October 2020, American Chemical Society (ACS)

    Jan H Jensen

  50. High Throughput Virtual Screening of 230 Billion Molecular Solar Heat Battery Candidates

    Article • July 2020, American Chemical Society (ACS)

    Jan H Jensen

  51. Fast and Automatic Estimation of Transition State Structures Using Tight Binding Quantum Chemical Calculations

    Article • July 2020, American Chemical Society (ACS)

    Jan H Jensen

  52. Chemical Space Exploration: How Genetic Algorithms Find the Needle in the Haystack

    Article • April 2020, American Chemical Society (ACS)

    Jan H Jensen

  53. High Throughput Virtual Screening of 200 Billion Molecular Solar Heat Battery Candidates

    Article • April 2019, American Chemical Society (ACS)

    Jan H Jensen

  54. Graph-based Genetic Algorithm and Generative Model/Monte Carlo Tree Search for the Exploration of Chemical Space

    Article • January 2019, American Chemical Society (ACS)

    Jan H Jensen

  55. A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space

    Article • Chemical Science, January 2019, Royal Society of Chemistry

    Jan H Jensen

  56. The Bicyclo[2.2.2]octane Motif: A Class of Saturated Group 14 Quantum Interference Based Single-Molecule Insulators

    Article • The Journal of Physical Chemistry Letters, November 2018, American Chemical Society (ACS)

    Jan H Jensen

  57. The Bicyclo[2.2.2]octane Motif: A Class of Saturated Group 14 Quantum Interference Based Single-molecule Insulators

    Article • October 2018, American Chemical Society (ACS)

    Jan H Jensen

  58. Graph-based Genetic Algorithm and Generative Model/Monte Carlo Tree Search for the Exploration of Chemical Space

    Article • October 2018, American Chemical Society (ACS)

    Jan H Jensen

  59. Searching for the origin of life using a computational search engine

    Article • September 2018, PeerJ

    Jan H Jensen

  60. Searching for the origin of life using a computational search engine

    Article • September 2018, PeerJ

    Jan H Jensen

  61. Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods

    Article • The Journal of Chemical Physics, September 2018, American Institute of Physics

    Jan H Jensen

  62. Empirical corrections and pair interaction energies in the fragment molecular orbital method

    Article • Chemical Physics Letters, August 2018, Elsevier

    Jan H Jensen

  63. Improving Solvation Energy Predictions Using The SMD Solvation Method and Semiempirical Electronic Structure Methods

    Article • June 2018, American Chemical Society (ACS)

    Jan H Jensen

  64. Random versus Systematic Errors in Reaction Enthalpies Computed Using Semiempirical and Minimal Basis Set Methods

    Article • ACS Omega, April 2018, American Chemical Society (ACS)

    Jan H Jensen

  65. Random Versus Systematic Errors in Reaction Enthalpies Computed Using Semi-empirical and Minimal Basis Set Methods

    Article • March 2018, American Chemical Society (ACS)

    Jan H Jensen

  66. Random Versus Systematic Errors in Reaction Enthalpies Computed Using Semi-empirical and Minimal Basis Set Methods

    Article • March 2018, American Chemical Society (ACS)

    Jan H Jensen

  67. Random Versus Systematic Errors in Reaction Enthalpies Computed Using Semi-empirical and Minimal Basis Set Methods

    Article • January 2018, American Chemical Society (ACS)

    Jan H Jensen

  68. Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions

    Article • Chemical Science, January 2018, Royal Society of Chemistry

    Jan H Jensen

  69. Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods

    Article • The Journal of Chemical Physics, October 2017, American Institute of Physics

    Jan H Jensen

  70. Fast and Accurate Prediction of the Regioselectivity of Electrophilic Aromatic Substitution Reactions

    Article • September 2017, American Chemical Society (ACS)

    Jan H Jensen

  71. Prediction of pKa Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods

    Article • The Journal of Physical Chemistry A, January 2017, American Chemical Society (ACS)

    Jan H Jensen

  72. Which method is more accurate? or errors have error bars

    Article • January 2017, PeerJ

    Jan H Jensen

  73. Which method is more accurate? or errors have error bars

    Article • January 2017, PeerJ

    Jan H Jensen

  74. Protein structure refinement using a quantum mechanics-based chemical shielding predictor

    Article • Chemical Science, January 2017, Royal Society of Chemistry

    Jan H Jensen

  75. Prediction of pKa values for drug-like molecules using semiempirical quantum chemical methods

    Article • December 2016, PeerJ

    Jan H Jensen

  76. Prediction of pKa values for drug-like molecules using semiempirical quantum chemical methods

    Article • December 2016, PeerJ

    Jan H Jensen

  77. Prediction of pKa values for drug-like molecules using semiempirical quantum chemical methods

    Article • November 2016, PeerJ

    Jan H Jensen

  78. Protein structure refinement using a quantum mechanics-based chemical shielding predictor

    Article • September 2016, PeerJ

    Jan H Jensen

  79. Protein structure refinement using a quantum mechanics-based chemical shielding predictor

    Article • September 2016, PeerJ

    Jan H Jensen

  80. Prediction of pKa values using the PM6 semiempirical method

    Article • PeerJ, August 2016, PeerJ

    Jan H Jensen

  81. Prediction of pKa values using the PM6 semiempirical method

    Article • May 2016, PeerJ

    Jan H Jensen

  82. Prediction of pKa values using the PM6 semiempirical method

    Article • May 2016, PeerJ

    Jan H Jensen

  83. Towards a barrier height benchmark set for biologically relevant systems

    Article • PeerJ, May 2016, PeerJ

    Jan H Jensen

  84. Towards a barrier height benchmark set for biologically relevant systems

    Article • February 2016, PeerJ

    Jan H Jensen

  85. Towards a barrier height benchmark set for biologically relevant systems

    Article • February 2016, PeerJ

    Jan H Jensen

  86. Towards a barrier height benchmark set for biologically relevant systems

    Article • February 2016, PeerJ

    Jan H Jensen

  87. ProCS15: A DFT-based chemical shift predictor for backbone and Cβ atoms in proteins

    Article • August 2015, PeerJ

    Jan H Jensen

  88. ProCS15: A DFT-based chemical shift predictor for backbone and Cβ atoms in proteins

    Article • August 2015, PeerJ

    Jan H Jensen

  89. Bayesian inference of protein structure from chemical shift data

    Article • PeerJ, March 2015, PeerJ

    Jan H Jensen

  90. Predicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic structure methods

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Jan H Jensen

  91. Effect of mutations on the thermostability of Aspergillus aculeatus β-1,4-galactanase

    Article • Computational and Structural Biotechnology Journal, January 2015, Elsevier

    Jan H Jensen, Leila Lo Leggio

  92. Rationalization of the p K a Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid p K a ’s

    Article • Journal of Chemical Information and Modeling, August 2014, American Chemical Society (ACS)

    Jan H Jensen

  93. A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+

    Article • PeerJ, June 2014, PeerJ

    Professor Martin Korth, Jan H Jensen

  94. Indium arsenide nanowire field-effect transistors for pH and biological sensing

    Article • Applied Physics Letters, May 2014, American Institute of Physics

    Jan H Jensen

  95. In Silico Prediction of Mutant HIV-1 Proteases Cleaving a Target Sequence

    Article • PLOS One, May 2014, PLOS

    Jan H Jensen

  96. FragBuilder: an efficient Python library to setup quantum chemistry calculations on peptides models

    Article • PeerJ, March 2014, PeerJ

    Jan H Jensen

  97. Hybrid RHF/MP2 Geometry Optimizations with the Effective Fragment Molecular Orbital Method

    Article • PLOS One, February 2014, PLOS

    Jan H Jensen

  98. Protein Structure Validation and Refinement Using Amide Proton Chemical Shifts Derived from Quantum Mechanics

    Article • PLOS One, December 2013, PLOS

    Jan H Jensen

  99. Predicting pK a for proteins using COSMO-RS

    Article • PeerJ, October 2013, PeerJ

    Jan H Jensen

  100. In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB

    Article • PeerJ, August 2013, PeerJ

    Jan H Jensen

  101. The Molecule Calculator: A Web Application for Fast Quantum Mechanics-Based Estimation of Molecular Properties

    Article • Journal of Chemical Education, August 2013, American Chemical Society (ACS)

    Jan H Jensen

  102. A computational method for the systematic screening of reaction barriers in enzymes: searching for Bacillus circulans xylanase mutants with greater activity towards a synthetic substrate

    Article • PeerJ, July 2013, PeerJ

    Jan H Jensen

  103. Interface of the Polarizable Continuum Model of Solvation with Semi-Empirical Methods in the GAMESS Program

    Article • PLOS One, July 2013, PLOS

    Jan H Jensen

  104. Fully Integrated Effective Fragment Molecular Orbital Method

    Article • Journal of Chemical Theory and Computation, May 2013, American Chemical Society (ACS)

    Jan H Jensen

  105. PHAISTOS: A framework for Markov chain Monte Carlo simulation and inference of protein structure

    Article • Journal of Computational Chemistry, April 2013, Wiley

    Jan H Jensen

  106. Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry

    Article • PLOS One, April 2013, PLOS

    Jan H Jensen

  107. Effects of buffer composition and dilution on nanowire field-effect biosensors

    Article • Nanotechnology, December 2012, Institute of Physics Publishing

    Jan H Jensen

  108. A Computational Methodology to Screen Activities of Enzyme Variants

    Article • PLOS One, December 2012, PLOS

    Jan H Jensen

  109. BioFET-SIM Web Interface: Implementation and Two Applications

    Article • PLOS One, October 2012, PLOS

    Jan H Jensen

  110. FragIt: A Tool to Prepare Input Files for Fragment Based Quantum Chemical Calculations

    Article • PLOS One, September 2012, PLOS

    Jan H Jensen

  111. The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds

    Article • PLOS One, July 2012, PLOS

    Jan H Jensen

  112. Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of p K a Values

    Article • Journal of Chemical Theory and Computation, July 2011, American Chemical Society (ACS)

    Jan H Jensen

  113. Definitive Benchmark Study of Ring Current Effects on Amide Proton Chemical Shifts

    Article • Journal of Chemical Theory and Computation, June 2011, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer, Jan H Jensen

  114. PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical p K a Predictions

    Article • Journal of Chemical Theory and Computation, February 2011, American Chemical Society (ACS)

    Jan H Jensen

  115. Predicting and rationalizing the effect of surface charge distribution and orientation on nano-wire based FET bio-sensors

    Article • Nanoscale, January 2011, Royal Society of Chemistry

    Jan H Jensen

  116. Quantifying signal changes in nano-wire based biosensors

    Article • Nanoscale, January 2011, Royal Society of Chemistry

    Jan H Jensen

  117. Graphical analysis of pH-dependent properties of proteins predicted using PROPKA

    Article • BMC Structural Biology, January 2011, Springer Science + Business Media

    Jan H Jensen

  118. Effective Fragment Molecular Orbital Method: A Merger of the Effective Fragment Potential and Fragment Molecular Orbital Methods †

    Article • The Journal of Physical Chemistry A, August 2010, American Chemical Society (ACS)

    Jan H Jensen

  119. Exchange repulsion between effective fragment potentials and ab initio molecules

    Article • Theoretical Chemistry Accounts, November 2009, Springer Science + Business Media

    Jan H Jensen

  120. Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method

    Article • Chemical Physics Letters, July 2009, Elsevier

    Jan H Jensen

  121. Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation

    Article • Journal of Computational Chemistry, January 2009, Wiley

    Jan H Jensen

  122. Covalent Bond Fragmentation Suitable To Describe Solids in the Fragment Molecular Orbital Method

    Article • The Journal of Physical Chemistry A, November 2008, American Chemical Society (ACS)

    Jan H Jensen

  123. Rationalization of the Difference in Lifetime of Two Covalent Sialosyl−Enzyme Intermediates of Trypanosoma rangeli Sialidase

    Article • The Journal of Physical Chemistry B, November 2008, American Chemical Society (ACS)

    Jan H Jensen

  124. Short strong hydrogen bonds in proteins: a case study of rhamnogalacturonan acetylesterase

    Article • Acta Crystallographica Section D Biological Crystallography, July 2008, International Union of Crystallography

    Jan H Jensen, Leila Lo Leggio

  125. Very fast prediction and rationalization of pKa values for protein-ligand complexes

    Article • Proteins Structure Function and Bioinformatics, May 2008, Wiley

    Jan H Jensen

  126. Role of the virtual orbitals and HOMO-LUMO gap in mean-field approximations to the conductance of molecular junctions

    Article • Physical Review B, May 2008, American Physical Society (APS)

    Jan H Jensen

  127. Application driven software for chemistry

    Article • May 2008, Institute of Electrical & Electronics Engineers (IEEE)

    Jan H Jensen

  128. Calculating pH and Salt Dependence of Protein-Protein Binding

    Article • Current Pharmaceutical Biotechnology, April 2008, Bentham Science Publishers

    Jan H Jensen

  129. Protein-protein binding is often associated with changes in protonation state

    Article • Proteins Structure Function and Bioinformatics, April 2008, Wiley

    Jan H Jensen

  130. Prediction and Rationalization of the pH Dependence of the Activity and Stability of Family 11 Xylanases †

    Article • Biochemistry, November 2007, American Chemical Society (ACS)

    Jan H Jensen

  131. Surface Reactions of Carbon Dioxide at the Adsorbed Water−Oxide Interface

    Article • The Journal of Physical Chemistry C, October 2007, American Chemical Society (ACS)

    Jan H Jensen

  132. Sugar Folding:  A Novel Structural Prediction Tool for Oligosaccharides and Polysaccharides 2

    Article • Journal of Chemical Theory and Computation, July 2007, American Chemical Society (ACS)

    Jan H Jensen

  133. Sugar Folding:  A Novel Structural Prediction Tool for Oligosaccharides and Polysaccharides 1

    Article • Journal of Chemical Theory and Computation, July 2007, American Chemical Society (ACS)

    Jan H Jensen

  134. PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations

    Article • Nucleic Acids Research, May 2007, Oxford University Press (OUP)

    Jan H Jensen

  135. FTIR spectroscopy combined with quantum chemical calculations to investigate adsorbed nitrate on aluminium oxide surfaces in the presence and absence of co-adsorbed water

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Jan H Jensen

  136. Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions

    Article • January 2007, Elsevier

    Jan H Jensen

  137. Exploring the Role of the Active Site Cysteine in Human Muscle Creatine Kinase †

    Article • Biochemistry, September 2006, American Chemical Society (ACS)

    Jan H Jensen

  138. Cooperative Hydrogen Bonding Effects Are Key Determinants of Backbone Amide Proton Chemical Shifts in Proteins

    Article • Journal of the American Chemical Society, August 2006, American Chemical Society (ACS)

    Jan H Jensen

  139. Charge transfer interaction in the effective fragment potential method

    Article • The Journal of Chemical Physics, June 2006, American Institute of Physics

    Jan H Jensen

  140. FTIR Spectroscopy Combined with Isotope Labeling and Quantum Chemical Calculations to Investigate Adsorbed Bicarbonate Formation Following Reaction of Carbon Dioxide with Surface Hydroxyl Groups on Fe2O3and Al2O3

    Article • The Journal of Physical Chemistry B, June 2006, American Chemical Society (ACS)

    Jan H Jensen

  141. Molecular quantum mechanics to biodynamics: Essential connections

    Article • Journal of Molecular Structure THEOCHEM, May 2006, Elsevier

    Jan H Jensen

  142. Hydride Transfer versus Hydrogen Radical Transfer in Thymidylate Synthase

    Article • Journal of the American Chemical Society, May 2006, American Chemical Society (ACS)

    Jan H Jensen

  143. Chemically accurate protein structures: Validation of protein NMR structures by comparison of measured and predicted pK a values

    Article • Journal of Biomolecular NMR, May 2006, Springer Science + Business Media

    Jan H Jensen

  144. Hydrogen bonding is the prime determinant of carboxyl pKa values at the N-termini of α-helices

    Article • Proteins Structure Function and Bioinformatics, January 2006, Wiley

    Jan H Jensen

  145. The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)

    Article • Journal of Computational Chemistry, January 2006, Wiley

    Jan H Jensen

  146. Very fast empirical prediction and rationalization of protein pKa values

    Article • Proteins Structure Function and Bioinformatics, October 2005, Wiley

    Jan H Jensen

  147. Prediction and Rationalization of Protein p K a Values Using QM and QM/MM Methods

    Article • The Journal of Physical Chemistry A, August 2005, American Chemical Society (ACS)

    Jan H Jensen

  148. Regiochemical Control by Remote Substituents - A Selective Synthesis of Angularly Fused Ring Systems

    Article • European Journal of Organic Chemistry, July 2005, Wiley

    Jan H Jensen

  149. Determinants of the Relative Reduction Potentials of Type-1 Copper Sites in Proteins

    Article • Journal of the American Chemical Society, June 2004, American Chemical Society (ACS)

    Jan H Jensen

  150. The determinants of carboxyl pKa values in turkey ovomucoid third domain

    Article • Proteins Structure Function and Bioinformatics, March 2004, Wiley

    Jan H Jensen

  151. Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation

    Article • Journal of Computational Chemistry, January 2004, Wiley

    Jan H Jensen

  152. Determinants of cysteine pKa values in creatine kinase and α1-antitrypsin

    Article • Proteins Structure Function and Bioinformatics, January 2004, Wiley

    Jan H Jensen

  153. Intraprotein electrostatics derived from first principles: Divide-and-conquer approaches for QM/MM calculations

    Article • Journal of Computational Chemistry, October 2003, Wiley

    Jan H Jensen

  154. NMR chemical shifts in the low-pH form of a-chymotrypsin. A QM/MM and ONIOM-NMR study

    Article • Theoretical Chemistry Accounts, April 2003, Springer Science + Business Media

    Jan H Jensen

  155. Continuum solvation of large molecules described by QM/MM: a semi-iterative implementation of the PCM/EFP interface

    Article • Theoretical Chemistry Accounts, March 2003, Springer Science + Business Media

    Jan H Jensen

  156. A Planar Tetracoordinate Carbon and Unusual Bonding in an Organodimetallic Propynylidene Complex Arising from Double C−H Activation of an Allene Ligand

    Article • Journal of the American Chemical Society, February 2003, American Chemical Society (ACS)

    Jan H Jensen

  157. The Prediction of Protein p K a 's Using QM/MM:  The p K a of Lysine 55 in Turkey Ovomucoid Third Domain

    Article • The Journal of Physical Chemistry B, April 2002, American Chemical Society (ACS)

    Jan H Jensen

  158. Partial Hessian vibrational analysis: the localization of the molecular vibrational energy and entropy

    Article • Theoretical Chemistry Accounts, April 2002, Springer Science + Business Media

    Jan H Jensen

  159. Boundary Conditions for the Swain−Schaad Relationship as a Criterion for Hydrogen Tunneling

    Article • Journal of the American Chemical Society, April 2002, American Chemical Society (ACS)

    Jan H Jensen

  160. Intermolecular exchange-induction and charge transfer: Derivation of approximate formulas using nonorthogonal localized molecular orbitals

    Article • The Journal of Chemical Physics, May 2001, American Institute of Physics

    Jan H Jensen

  161. Modeling intermolecular exchange integrals between nonorthogonal molecular orbitals

    Article • The Journal of Chemical Physics, May 1996, American Institute of Physics

    Jan H Jensen

  162. Applications of Parallel GAMESS

    Article • May 1995, American Chemical Society (ACS)

    Jan H Jensen

  163. Direct Total Syntheses of Frenolicin B and Kalafungin via Highly Regioselective Diels-Alder Reactions

    Article • The Journal of Organic Chemistry, March 1995, American Chemical Society (ACS)

    Jan H Jensen

  164. Effective Fragment Method for Modeling Intermolecular Hydrogen-Bonding Effects on Quantum Mechanical Calculations

    Article • May 1994, American Chemical Society (ACS)

    Jan H Jensen

  165. General atomic and molecular electronic structure system

    Article • Journal of Computational Chemistry, November 1993, Wiley

    Jan H Jensen

  166. Splicing I: Using mixed basis sets inab initio calculations

    Article • Journal of Computational Chemistry, May 1991, Wiley

    Jan H Jensen