Publications

This is an overview of the scientific articles and books published by the Hylleraas-researchers.

 

 

Publications

  • Roberto Di Remigio; Arnfinn Hykkerud Steindal; Krzysztof Mozgawa; Ville Weijo; Hui Cao & Luca Frediani (2019). PCMSolver: An open‐source library for solvation modeling. International Journal of Quantum Chemistry.  ISSN 0020-7608.  119, s 1- 28
  • Jakob Karl Kristoffer Wåhlander; Mohamed Amedjkouh & David Balcells (2019). A DFT Perspective on Diels-Alder Organocatalysts Based on Substituted Phosphoramides. European Journal of Organic Chemistry.  ISSN 1434-193X.  s 442
  • T. Daniel Crawford; Ashutosh Kumar; Alexander P. Bazanté & Roberto Di Remigio (2019). Reduced-scaling coupled cluster response theory: Challenges and opportunities. Wiley Interdisciplinary Reviews. Computational Molecular Science.  ISSN 1759-0876.
  • Charles J. C. Scott; Roberto Di Remigio; T. Daniel Crawford & Alex J. W. Thom (2019). Diagrammatic Coupled Cluster Monte Carlo. The Journal of Physical Chemistry Letters.  ISSN 1948-7185.  10, s 925- 935
  • Thomas Bondo Pedersen & Simen Kvaal (2019). Symplectic integration and physical interpretation of time-dependent coupled-cluster theory. Journal of Chemical Physics.  ISSN 0021-9606.  150
  • Jógvan Magnus Haugaard Olsen; Viacheslav Bolnykh; Simone Meloni; Emiliano Ippoliti; Martin Peter Bircher; Paolo Carloni & Ursula Rothlisberger (2019). MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry. Journal of Chemical Theory and Computation.  ISSN 1549-9618.
  • Marius Kadek; Michal Repisky & Kenneth Ruud (2019). All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions. Physical review B (PRB).  ISSN 2469-9950.  99
  • Roberto Di Remigio; Tommaso Giovannini; Matteo Ambrosetti; Chiara Cappelli & Luca Frediani (2019). Fully polarizable QM/fluctuating charge approach to two-photon absorption of aqueous solutions. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  15, s 4056- 4068
  • James S. Spencer; Nick S. Blunt; Seonghoon Choi; Jiri Etrych; Maria-Andreea Filip; W. M. C. Foulkes; Ruth S. T. Franklin; Will J. Handley; Fionn D. Malone; Verena A. Neufeld; Roberto Di Remigio; Thomas W. Rogers; Charles J. C. Scott; James J. Shepherd; William A. Vigor; Joseph Weston; RuQing Xu & Alex J. W. Thom (2019). The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up. Journal of Chemical Theory and Computation.  ISSN 1549-9618.
  • Markus Penz; Andre Laestadius; Erik Tellgren & Michael Ruggenthaler (2019). Guaranteed Convergence of a Regularized Kohn-Sham Iteration in Finite Dimensions. Physical Review Letters.  ISSN 0031-9007.  123
  • Joel Anderson; Robert J. Harrison; Hideo Sekino; Bryan Sundahl; Gregory Beylkin; George I. Fann; Stig Rune Jensen & Irina Sagert (2019). On derivatives of smooth functions represented in multiwavelet bases. Journal of Computational Physics: X.  ISSN 2590-0552.  4, s 100033
  • Viacheslav Bolnykh; Jógvan Magnus Haugaard Olsen; Simone Meloni; Martin Peter Bircher; Emiliano Ippoliti; Paolo Carloni & Ursula Rothlisberger (2019). Extreme Scalability of DFT-based QM/MM MD Simulations Using MiMiC. Journal of Chemical Theory and Computation.  ISSN 1549-9618.
  • Ashot Gevorgyan; Marc Obst; Yngve Guttormsen; Feliu Maseras; Kathrin Helen Hopmann & Annette Bayer (2019). Caesium Fluoride-Mediated Hydrocarboxylation of Alkenes and Allenes: Scope and Mechanistic Insights. Chemical Science.  ISSN 2041-6520.
  • Geir Villy Isaksen; Willem Jespers; Andberg Tor Arne Heim; Silvana Vasile; Amber van Veen; Johan Åqvist; Hugo Gutiérrez-de-Terán & Bjørn Olav Brandsdal (2019). QresFEP: An Automated Protocol for Free Energy Calculations of Protein Mutations in Q. Journal of Chemical Theory and Computation.  ISSN 1549-9618.
  • Maximilian Scheurer; Peter Reinholdt; Erik Rosendahl Kjellgren; Jógvan Magnus Haugaard Olsen; Andreas Dreuw & Jacob Kongsted (2019). CPPE: An Open-Source C++ and Python Library for Polarizable Embedding. Journal of Chemical Theory and Computation.  ISSN 1549-9618.
  • Thomas Leischner; Lluis Artus Suarez; Anke Spannenberg; Kathrin Junge; Ainara Nova & Matthias Beller (2019). Highly selective hydrogenation of amides catalysed by a molybdenum pincer complex: scope and mechanism. Chemical Science.  ISSN 2041-6520.
  • Joakim Samuel Jestilä & Einar Uggerud (2018). Unimolecular dissociation of anions derived from succinic acid (H2Su) in the gas phase: HSu− and ClMgSu−. Relationship to CO2 fixation. European Journal of Mass Spectrometry.  ISSN 1469-0667.  24, s 33- 42
  • Richard Fjellaksel; Damir Dugalic; Taye Beyene Demissie; Patrick Riss; Ole Kristian Hjelstuen; Rune Sundset & Jørn H Hansen (2018). An acylation-Finkelstein approach to radioiodination of bioactives: The role of amide group anchimeric assistance. Journal of Physical Organic Chemistry.  ISSN 0894-3230.  31, s 1- 12
  • Lalita Uribe; Gregor Diezemann; Jürgen Gauss; Jens Preben Morth & Michele Cascella (2018). Structural origin of metal specificity in isatin hydrolase from Labrenzia aggregata investigated by computer simulations. Chemistry - A European Journal.  ISSN 0947-6539.  24, s 5074- 5077
  • Marc Ferry Obst; Ljiljana Pavlovic & Kathrin Helen Hopmann (2018). Carbon-carbon bonds with CO2: Insights from computational studies. Journal of Organometallic Chemistry.  ISSN 0022-328X.  864, s 115- 127
  • Erik Tellgren (2018). Density-functional theory for internal magnetic fields. Physical Review A. Atomic, Molecular, and Optical Physics (PRA).  ISSN 1050-2947.  97, s 1- 17
  • Erik Tellgren; Andre Laestadius; Trygve Helgaker; Simen Kvaal & Andrew Michael Teale (2018). Uniform magnetic fields in density-functional theory. Journal of Chemical Physics.  ISSN 0021-9606.  148, s 1- 19
  • Erik Tellgren (2018). Universal lower bounds on the kinetic energy of electronic systems with noncollinear magnetism. Physical Review A. Atomic, Molecular, and Optical Physics (PRA).  ISSN 1050-2947.  97, s 022513-1- 022513-5
  • Andre Laestadius & Erik Tellgren (2018). Density-wave-function mapping in degenerate current-density-functional theory. Physical Review A. Atomic, Molecular, and Optical Physics (PRA).  ISSN 1050-2947.  97
  • Christopher P. Gordon; Keishi Yamamoto; Keith Searles; Satoru Shirase; Richard A Andersen; Odile Eisenstein & Christophe Copéret (2018). Metal alkyls programmed to generate metal alkylidenes by a-H abstraction: prognosis from NMR chemical shift. Chemical Science.  ISSN 2041-6520.  9, s 1912- 1918
  • Andre Laestadius & Simen Kvaal (2018). Analysis of the Extended Coupled-Cluster Method in Quantum Chemistry. SIAM Journal on Numerical Analysis.  ISSN 0036-1429.  56, s 660- 683
  • Eirik Mydske Thoresen; David Balcells; Sigurd Øien-Ødegaard; Knut Tormodssønn Hylland; Mats Tilset & Mohamed Amedjkouh (2018). Cyclometalated Ruthenium Complexes with Carboxylated Ligands from a Combined Experimental/Computational Perspective. Dalton Transactions.  ISSN 1477-9226.  47, s 2589- 2601
  • Glenn Robert Morello; Hongyu Zhong; Paul J. Chirik & Kathrin Helen Hopmann (2018). Cobalt-Catalysed Alkene Hydrogenation: A Metallacycle Can Explain the Hydroxyl Activating Effect and the Diastereoselectivity. Chemical Science.  ISSN 2041-6520.  9, s 4977- 4982
  • Lukas Nico Wirz; Maria Dimitrova; Heike Fliegl & Dage Sundholm (2018). Magnetically Induced Ring-Current Strengths in Möbius Twisted Annulenes. Chemical Physics Letters.  ISSN 0009-2614.  9, s 1627- 1632
  • Chandan Kumar; Heike Fliegl; Frank Jensen; Andrew Michael Teale; Simen Sommerfelt Reine & Thomas Kjærgaard (2018). Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method. International Journal of Quantum Chemistry.  ISSN 0020-7608.  118, s 1- 21
  • Rashid R. Valiev; Isaac Benkyi; Yuri V. Konyshev; Heike Fliegl & Dage Sundholm (2018). Computational Studies of Aromatic and Photophysical Properties of Expanded Porphyrins. Journal of Physical Chemistry A.  ISSN 1089-5639.  122, s 4756- 4767
  • Akihide Nishiyama; Masaya Fukuda; Shigeki Mori; Ko Furukawa; Heike Fliegl; Hiroyuki Furuta & Soji Shimizu (2018). First Rational Synthesis of Antiaromatic 5,15‐Dioxaporphyrin and Its β,β‐Linked Dimer Formation upon Oxidation. Angewandte Chemie International Edition.  ISSN 1433-7851.  57, s 9728- 9733
  • Rashid R. Valiev; Heike Fliegl & Dage Sundholm (2018). Bicycloaromaticity and Baird-type bicycloaromaticity of dithienothiophene-bridged [34]octaphyrins. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  20, s 17705- 17713
  • Riccardo Alessandri; Habiburrahman Zulfikri; Jochen Autschbach & Hélène Bolvin (2018). Crystal Field in Rare-Earth Complexes: From Electrostatics to Bonding. Chemistry - A European Journal.  ISSN 0947-6539.  24, s 5538- 5550
  • Sangita Sen & Erik Tellgren (2018). Non-perturbative calculation of orbital and spin effects in molecules subject to non-uniform magnetic fields. Journal of Chemical Physics.  ISSN 0021-9606.  148
  • Dimitar Y Shopov; Liam S. Sharninghausen; Shashi Bhushan Sinha; Brandon Q. Mercado; David Balcells; Gary W. Brudvig & Robert H. Crabtree (2018). A Dinuclear Iridium(V,V) Oxo-Bridged Complex Characterized Using a Bulk Electrolysis Technique for Crystallizing Highly Oxidizing Compounds. Inorganic Chemistry.  ISSN 0020-1669.  57, s 5684- 5691
  • Sangita Sen; Avijit Shee & Debashis Mukherjee (2018). Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements. Journal of Chemical Physics.  ISSN 0021-9606.  148
  • Sigbjørn Løland Bore; Giuseppe Milano & Michele Cascella (2018). Hybrid Particle-Field Model for Conformational Dynamics of Peptide Chains. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  14, s 1120- 1130
  • Elisa Rebolini; Gustav Baardsen; Audun Skau Hansen; Karl Roald Leikanger & Thomas Bondo Pedersen (2018). Divide-Expand-Consolidate Second-Order Møller-Plesset Theory with Periodic Boundary Conditions. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  14, s 2427- 2438
  • Christopher Gordon; Satoru Shirase; Keishi Yamamoto; Richard A Andersen; Odile Eisenstein & Christophe Copéret (2018). NMR chemical shift analysis decodes olefin oligo- and polymerization activity of d0 group 4 metal complexes. Proceedings of the National Academy of Sciences of the United States of America.  ISSN 0027-8424.  115, s E5867- E5876
  • W. James Morgan; Devin A Matthews; Magnus Ringholm; Jay Agarwal; Justin Z Gong; Kenneth Ruud; Wesley A Allen; John F. Stanton & Henry F. Schaefer (2018). Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde.. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  14, s 1333- 1350
  • Maarten Beerepoot; MD Mehboob Alam; Joanna Bednarska; Wojciech Bartkowiak; Kenneth Ruud & Robert Zalesny (2018). Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  14, s 3677- 3685
  • Lopa Paul; Ambar Banerjee; Ankan Paul; Kenneth Ruud & Swapan Chakrabarti (2018). Unraveling the Microscopic Origin of Triplet Lasing from Organic Solids. The Journal of Physical Chemistry Letters.  ISSN 1948-7185.  9, s 4314- 4318
  • Javier Grajeda; Ainara Nova; David Balcells; Quinton J. Bruch; David Wragg; Richard H. Heyn; Alexander J.M. Miller & Mats Tilset (2018). Synthesis and characterization of stable gold(III) PNP pincer complexes. European Journal of Inorganic Chemistry.  ISSN 1434-1948.  2018, s 3113- 3117
  • Lluis Artus Suarez; Zuzana Culakova; David Balcells; Wesley H Bernskoetter; Odile Eisenstein; Karen I. Goldberg; Nilay Hazari; Mats Tilset & Ainara Nova (2018). The Key Role of the Hemiaminal Intermediate in the Iron-Catalyzed Deaminative Hydrogenation of Amides. ACS Catalysis.  ISSN 2155-5435.  8, s 8751- 8762
  • Marte Sofie Holmsen; Ainara Nova; Knut Tormodssønn Hylland; David Wragg; Sigurd Øien-Ødegaard; Richard H. Heyn & Mats Tilset (2018). Synthesis of a (N,C,C) Au(III) pincer complex via Csp3–H bond activation: increasing catalyst robustness by rational catalyst design. Chemical Communications.  ISSN 1359-7345.  54, s 11104- 11107
  • Torsha Moitra; MD Mehboob Alam & Swapan Chakrabarti (2018). Intersystem crossing rate dependent dual emission and phosphorescence from cyclometalated platinum complexes: A second order cumulant expansion based approach. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  20, s 23244- 23251
  • Jaka Socan; Masoud Kazemi; Geir Villy Isaksen; Bjørn Olav Brandsdal & Johan Åqvist (2018). Catalytic Adaptation of Psychrophilic Elastase. Biochemistry.  ISSN 0006-2960.  57, s 2984- 2993
  • Theis Sommer; Kaare Bjerregaard-Andersen; Lalita Uribe; Michael Etzerodt; Gregor Diezemann; Jürgen Gauss; Michele Cascella & Jens Preben Morth (2018). A fundamental catalytic difference between zinc and manganese dependent enzymes revealed in a bacterial isatin hydrolase. Scientific Reports.  ISSN 2045-2322.  8, s 1- 11
  • Janakiram Vaitla; Annette Bayer & Kathrin Helen Hopmann (2018). Iron‐Catalyzed Carbenoid Transfer Reactions of Vinyl Sulfoxonium Ylides: An Experimental and Computational Study. Angewandte Chemie International Edition.  ISSN 1433-7851.  57, s 16180- 16184
  • Clemens Woywod; Susmita Roy; Kiran Maiti & Kenneth Ruud (2018). An efficient pseudo-spectral method for the description of atomic electronic wave functions - Application to the hydrogen atom in a uniform magnetic field. Chemical Physics.  ISSN 0301-0104.  515, s 299- 314
  • Stefan Jaschonek; Michele Cascella; Jurgen Gauss; Gregor Diezemann & Giuseppe Milano (2018). Intramolecular structural parameters are key modulators of the gel-liquid transition in coarse grained simulations of DPPC and DOPC lipid bilayers. Biochemical and Biophysical Research Communications - BBRC.  ISSN 0006-291X.  498, s 327- 333
  • Ephriem T Mengesha; Taye Beyene Demissie; Mesfin Redi-Abshiro & Ahmed M. Mohammed (2018). Dual fluorescence of (E)-N-(4-(dimethylamino)benzylidene)-2H-1,2,4-triazol-3-amine (DMABA-Amtr): A ground state perspective. Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy.  ISSN 1386-1425.  189, s 601- 607
  • Andrea Correa; Michele Cascella; Nicola Scotti; Federica Zaccheria; Nicoletta Ravasio & Rinaldo Psaro (2018). Mechanistic insights into formic acid dehydrogenation promoted by Cu-amino based systems. Inorganica Chimica Acta.  ISSN 0020-1693.  470, s 290- 294
  • Erik Rosendahl Kjellgren; Jogvan Magnus Haugaard Olsen & Jacob Kongsted (2018). Importance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better?. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  14, s 4309- 4319
  • Lukas Jeremias; Jan Novotny; Michal Repisky; Stanislav Komorovsky & Radek Marek (2018). Interplay of Through-Bond Hyperfine and Substituent Effects on the NMR Chemical Shifts in Ru(III) Complexes. Inorganic Chemistry.  ISSN 0020-1669.  57, s 8748- 8759
  • Glenn B. S. Miller & Einar Uggerud (2018). C−C Bond Formation of Mg‐ and Zn‐Activated Carbon Dioxide. Chemistry - A European Journal.  ISSN 0947-6539.  24, s 4710- 4717
  • Lukas Konecny; Marius Kadek; Stanislav Komorovsky; Kenneth Ruud & Michal Repisky (2018). Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies. Journal of Chemical Physics.  ISSN 0021-9606.  149
  • Maximilian Scheurer; Michael Herbst; Peter Reinholdt; Jogvan Magnus Haugaard Olsen; Andreas Dreuw & Jacob Kongsted (2018). Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  14, s 4870- 4883
  • Taye Beyene Demissie; Jeanet Conradie; Hugo Vazquez-Lima; Kenneth Ruud & Abhik Ghosh (2018). Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO}7 Complexes. ACS Omega.  ISSN 2470-1343.  3, s 10513- 10516
  • Jan Vicha; Stanislav Komorovsky; Michal Repisky; Radek Marek & Michal Straka (2018). Relativistic Spin-Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  14, s 3025- 3039
  • Sangita Sen & Erik Tellgren (2018). A local tensor that unifies kinetic energy density and vorticity in density functional theory. Journal of Chemical Physics.  ISSN 0021-9606.  149, s 144109-1- 144109-10
  • Elisa Rebolini; Andrew Michael Teale; Trygve Helgaker; Andreas Savin & Julien Toulouse (2018). Excitation energies from Gorling?Levy perturbation theory along the range-separated adiabatic connection. Molecular Physics.  ISSN 0026-8976.  116, s 1443- 1451
  • Christof Holzer; Xin Gui; Michael E. Harding; Georg Kresse; Trygve Helgaker & Wim Klopper (2018). Bethe-Salpeter correlation energies of atoms and molecules. Journal of Chemical Physics.  ISSN 0021-9606.  149, s 144106-1- 144106-9
  • Andre Laestadius; Markus Penz; Erik Tellgren; Michael Ruggenthaler; Simen Kvaal & Trygve Helgaker (2018). Generalized Kohn-Sham iteration on Banach spaces. Journal of Chemical Physics.  ISSN 0021-9606.  149, s 1- 9
  • Raphael Mathias Peltzer; Hima Bindu Kolli; Achim Stocker & Michele Cascella (2018). Self-assembly of alpha-tocopherol transfer protein nanoparticles: a patchy-protein model. Journal of Physical Chemistry B.  ISSN 1520-6106.  122, s 7066- 7072
  • Kacper Blaziak; Demeter Tzeli; Sotiris S. Xantheas & Einar Uggerud (2018). The activation of carbon dioxide by first row transition metals (Sc–Zn). Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  20, s 25495- 25505
  • Andy I Nguyen; Lucy E Darago; David Balcells & T Don Tilley (2018). Influence of a “Dangling” Co(II) Ion Bound to a [MnCo3O4] Oxo Cubane. Journal of the American Chemical Society.  ISSN 0002-7863.  140, s 9030- 9033
  • Ludwik Adamowicz; Monika Stanke; Erik Tellgren & Trygve Helgaker (2018). A computational quantum-mechanical model of a molecular magnetic trap. Journal of Chemical Physics.  ISSN 0021-9606.  149, s 244112-1- 244112-11
  • Andrej Antušek; Michal Repisky; Michal Jaszunski; Karol Jackowski; Włodzimierz Makulski & Maria Misiak (2018). Nuclear magnetic dipole moment of Bi-209 from NMR experiments. Physical Review A. Atomic, Molecular, and Optical Physics (PRA).  ISSN 1050-2947.  98
  • Benjamin Helmich-Paris; Michal Repisky & Lucas Visscher (2018). Relativistic Cholesky-decomposed density matrix MP2. Chemical Physics.  ISSN 0301-0104.  518, s 38- 46
  • Lukas Nico Wirz; Simen Sommerfelt Reine & Thomas Bondo Pedersen (2017). On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  13, s 4897- 4906
  • MD Mehboob Alam; Ramprasad Misra & Kenneth Ruud (2017). Interplay of twist angle and solvents with two-photon optical channel interference in aryl-substituted BODIPY dyes. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  19, s 29461- 29471
  • Fei Yuan; Samuel Novario; Nathan Parzuchowski; Sarah Reimann; Scott Bogner & Morten Hjorth-Jensen (2017). Addition and Removal energies of circular quantum dots. Journal of Chemical Physics.  ISSN 0021-9606.  147
  • Patrick R. Melvin; Ainara Nova; David Balcells; Nilay Hazari & Mats Tilset (2017). DFT Investigation of Suzuki-Miyaura Reactions with Aryl Sulfamates Using a Dialkylbiarylphosphine-Ligated Palladium Catalyst. Organometallics.  ISSN 0276-7333.  36, s 3664- 3675
  • Janakiram Vaitla; Kathrin Helen Hopmann & Annette Bayer (2017). Rhodium-Catalyzed Synthesis of Sulfur Ylides via in Situ Generated Iodonium Ylides. Organic Letters.  ISSN 1523-7060.  19, s 6688- 6691
  • Taye Beyene Demissie; Kenneth Ruud & Jørn H Hansen (2017). Cryptophanes for Methane and Xenon Encapsulation: A Comparative Density Functional Theory Study of Binding Properties and NMR Chemical Shifts. Journal of Physical Chemistry A.  ISSN 1089-5639.  121, s 9669- 9677
  • Laia Vilella; Ana Conde; David Balcells; M Mar Diaz-Requejo; Agusti Lledos & Pedro J. Perez (2017). A competing, dual mechanism for catalytic direct benzene hydroxylation from combined experimental-DFT studies. Chemical Science.  ISSN 2041-6520.  8, s 8373- 8383
  • Chandan Kumar; Heike Fliegl & Dage Sundholm (2017). Relation between Ring Currents and Hydrogenation Enthalpies for Assessing the Degree of Aromaticity. Journal of Physical Chemistry A.  ISSN 1089-5639.  121, s 7282- 7289
  • Sarah Reimann; Alex Borgoo; Erik Tellgren; Andrew Michael Teale & Trygve Helgaker (2017). Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  13, s 4089- 4100
  • Liam S. Sharninghausen; Shashi Bhushan Sinha; Dimitar Y Shopov; Brandon Q Mercado; David Balcells; Gary W. Brudvig & Robert H. Crabtree (2017). Synthesis and Characterization of Iridium(V) Coordination Complexes With an N,O-Donor Organic Ligand. Angewandte Chemie International Edition.  ISSN 1433-7851.  56, s 13047- 13051
  • Antonio Pizzirusso; Antonio De Nicola; G J Agur Sevink; Andrea Correa; Michele Cascella; Toshihiro Kawakatsu; Mattia Rocco; Ying Zhao; Massimo Celino & Giuseppe Milano (2017). Biomembrane solubilization mechanism by Triton X-100: A computational study of the three stage model. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  19, s 29780- 29794
  • Tom J P Irons; James W. Furness; Matthew S. Ryley; Jan Zemen; Trygve Helgaker & Andrew Michael Teale (2017). Connections between variation principles at the interface of wave-function and density-functional theories. Journal of Chemical Physics.  ISSN 0021-9606.  147
  • Taye Beyene Demissie (2017). Relativistic effects on the NMR parameters of Si, Ge, Sn, and Pb alkynyl compounds: Scalar versus spin-orbit effects. Journal of Chemical Physics.  ISSN 0021-9606.  147

View all works in Cristin

  • Heike Fliegl; Rashid R. Valiev; Fabio Pichierri & Dage Sundholm (2018). Theoretical studies as a tool for understanding the aromatic character of porphyrinoid compounds. Royal Society of Chemistry.  ISBN 978-1-78801-004-7.  42 s.
  • Radovan Bast & Roberto Di Remigio (2018). CMake Cookbook. Packt Publishing.  ISBN 9781788470711.  506 s.
  • Patrick Norman; Kenneth Ruud & Trond Saue (2018). Principles and Practices of Molecular Properties: Theory, Modeling, and Simulations. John Wiley & Sons.  ISBN 978-0-470-72562-7.  480 s.

View all works in Cristin

  • Geir Villy Isaksen (2019). Point charges..
  • Roberto Di Remigio (2019). Reusable Components for Quantum Chemistry Software.
  • Lluís Artús Suàrez (2019). Microkinetic modelling of CO2 reduction.
  • Lluís Artús Suàrez (2019). Workshop for COPASI microkinetic modelling.
  • Ainara Nova (2019). Can we transform carbon dioxide into something useful?.
  • Marius Kadek; Michal Repisky & Kenneth Ruud (2019). All-electron relativistic four-component Dirac-Kohn-Sham theory for solids using Gaussian-type functions.
  • Lluís Artús Suàrez; David Balcells & Ainara Nova (2019). Rational Cocatalyst Design for Amide Hydrogenolysis Based on DFT Calculations.
  • Marius Kadek; Michal Repisky & Kenneth Ruud (2019). Full-potential relativistic four-component Dirac-Kohn-Sham method for periodic systems using Gaussian-type functions.
  • Marius Kadek; Michal Repisky & Kenneth Ruud (2019). All-electron fully relativistic Kohn–Sham theory for solids using Gaussian-type basis functions.
  • Kenneth Ruud (2019). Towards the calculation of multidimensional vibrational spectra.
  • Geir Villy Isaksen (2019). Computational Understanding of Biocatalytic Evolution to Extreme Environments.
  • Geir Villy Isaksen (2019). Entropy Calculations in the PchB-catalyzed chorismate mutase reaction..
  • Erik Tellgren; Trygve Helgaker & Sangita Sen (2019). Unifying kinetic energy density and current density in density-functional theory.
  • Erik Tellgren; Trygve Helgaker & Sangita Sen (2019). Unifying kinetic energy density and current density in density-functional theory.
  • Erik Tellgren; Trygve Helgaker & Sangita Sen (2019). Unifying kinetic energy density and current density in density-functional theory.
  • Thomas Bondo Pedersen (2019). Electron Dynamics in Extreme Laser Pulses: A Challenge to Coupled-Cluster Theory.
  • Thomas Bondo Pedersen (2019). Can Coupled-Cluster Theory Describe Ultrashort, High-Intensity Laser-Driven Electron Dynamics?.
  • Kathrin Helen Hopmann (2019). Is your mechanism corect? Insights into Organometallic Hydrogenation and Carboxylation Reactions.
  • Kathrin Helen Hopmann (2019). Is your mechanism correct? Insights into Hydrogenation and Carboxylation Reactions.
  • Ainara Nova (2019). Rational Design of Homogeneous and Heterogeneous Catalysts for CO2 Hydrogenation to Methanol.
  • Ainara Nova (2019). Mechanistic Insight into the Hydrogenation of Amides by Noyori-type Bifunctional Catalysts.
  • Ainara Nova (2019). Computational design of multivariate MOFs for CO2 conversion to methanol.
  • Roberto Di Remigio (2019). Diagrammatic Coupled Cluster Monte Carlo.
  • Geir Villy Isaksen (2019). The entropy challenge in enzyme-catalyzed reactions – are QM methods approaching classical brute force calculations?.
  •  (2019). CUBE3 - Computational Understanding of Biocatalytic Evolution to Extreme Environments.
  •  (2019). VR-teknologi og molekylær kjemi.
  •  (2019). SpectroscPy: Python tools for spectroscopy.
  • Lluis Artus Suarez (2018). Computational study on amide hydrogenolysis to methanol and amine..
  • Lluis Artus Suarez (2018). Computational study on amide hydrogenolysis to methanol and amine..
  • Kenneth Ruud (2018). Optical Probe Sensors at Biological Environments OPS@BE.
  • Trygve Helgaker (2018). Hylleraas Centre for Quantum Molecular Sciences — Ny giv i nytt senter, kvinnelige rollemodeller og nytt initiativ til karrierestøtte,.
  • Trygve Helgaker (2018). Hylleraas Centre for Quantum Molecular Sciences.
  • Geir Villy Isaksen (2018). Empirical Valence Bond..
  • Kenneth Ruud (2018). Relativt god kjemi.
  • Trygve Helgaker (2018). Kvantemekanikk og kjemi.
  • Trygve Helgaker (2018). Utenomjordisk kjemi.
  • Sangita Sen (2018). Excited Molecules in Strong Magnetic Fields.
  • Heike Fliegl; Trygve Helgaker & Erik Tellgren (2018). The effect of strong magnetic fields on the ring currents of tetraoxaisophlorin.
  • Elisa Rebolini; Gustav Baardsen; Audun Skau Hansen; Karl Roald Leikanger & Thomas Bondo Pedersen (2018). Error-controlled MP2 for periodic molecular systems.
  • Audun Skau Hansen; Gustav Baardsen; Lorenzo Maschio & Thomas Bondo Pedersen (2018). Locality and sparsity in local correlation calculations.
  • Lluis Artus Suarez; Ainara Nova; David Balcells & Mats Tilset (2018). Hydrogenation of amides to methanol and amines with an iron-based catalyst. A computational study..
  • Lluis Artus Suarez; Ainara Nova; David Balcells & Mats Tilset (2018). Computational study on the iron-catalyzed hydrogenation of amides to methanol and amines.
  • Gustav Baardsen; Elisa Rebolini; Audun Skau Hansen; Lorenzo Maschio; Karl Roald Leikanger & Thomas Bondo Pedersen (2018). The divide-expand-consolidate method for extended systems.
  • Geir Villy Isaksen; Johan Åqvist & Bjørn Olav Brandsdal (2018). Computation of Enzyme Temperature Adaptation - Protein Surface Softness Regulates the Enthalpy-Entropy Balance..
  • Kenneth Ruud; Swapan Chakrabarti & Lopa Paul (2018). Anomalous phosphorescence in organic and organometallic systems.
  • Kenneth Ruud (2018). Novel Chiroptical Spectroscopies.
  • Kenneth Ruud (2018). Vibrational optical activity and absolute configuration of natural products.
  • Marius Kadek (2018). 4-component self-consistent field method for periodic systems using Gaussian-type basis.
  • Marius Kadek (2018). Band gap opens due to spin-orbit interaction in 2D materials.
  • David Balcells (2018). Rational Design of Pd and Ni Catalysts for Cross-Coupling Reactions by Minimizing Off-Cycle Species.
  • Michele Cascella (2018). Coarse-graining peptides -- From particles to fields.
  • Michele Cascella (2018). Coarse-graining peptides -- from particles to fields.
  • Kathrin Helen Hopmann (2018). Selectivity! (ICIQ).
  • Heike Fliegl (2018). Linking magnetically induced currents to optical properties.
  • Heike Fliegl (2018). Theoretical studies as a tool for understanding the aromatic character of porphyrinoid compounds.
  • Michele Cascella (2018). Coarse grained models of protein and peptides using particles and fields.
  • Michele Cascella (2018). Entropy-driven polymorphism in micellar aggregates of a charged surfactant — a multi-scale study.
  • Heike Fliegl (2018). Theoretical studies as a tool for understanding the aromatic character of porphyrinoid compounds.
  • Kenneth Ruud (2018). Going big and complex.
  • Kenneth Ruud (2018). Relativistic effects in chemistry: Relatively unimportant?.
  • Kenneth Ruud (2018). Modeling nonlinear and multidimensional spectroscopies in complex systems.
  • Kenneth Ruud (2018). Reliable modeling of multiphoton absorption cross sections in complex (molecular) systems.
  • Kenneth Ruud; Lopa Paul & Swapan Chakrabarti (2018). Phosphorescence and triplet lasing in organic and organometallic systems.
  • Thomas Bondo Pedersen (2018). New Directions in Coupled-Cluster Theory.
  • Ainara Nova (2018). Towards the Conversion of Carbon Dioxide to Methanol: A Computational Study on the Iron-Catalyzed Hydrogenation of Amides.
  • Ainara Nova (2018). New Approaches to the Conversion of CO2 to Methanol.
  • Ainara Nova (2018). Computational Insight into the Conversion of CO2 to Methanol.
  • Roberto Di Remigio (2018). The Nordic Quantum Chemistry Library Ecosystem.
  • Magnus Ringholm & Kenneth Ruud (2018). 2D-IR spectroscopy with Wilson and OpenRSP.
  • Kathrin Helen Hopmann (2018). Useful Chemicals from CO2.
  • Kathrin Helen Hopmann (2018). Is Your Mechanism Correct? A Critical View on Computational Catalysis.
  • Kathrin Helen Hopmann (2018). Is Your Mechanism Correct? A Critical View on the Modelling of Reaction Mechanisms.
  • Kathrin Helen Hopmann (2018). Is Your Mechanism Correct? A Critical View on the Modelling of Reaction Mechanisms.
  • Marius Kadek (2018). Role of time-reversal symmetry in relativistic band-structure calculations of solids.
  • Kenneth Ruud (2018). Relativistic Real-time Calculations of Molecular Properties.
  • Kenneth Ruud (2018). Relativistic calculations of molecular properties in the time and frequency domain.
  • Kenneth Ruud (2018). Relativistic effects in chemistry: Relatively unimportant?.
  • Andre Laestadius; Markus Penz; Erik Tellgren; Michael Ruggenthaler; Simen Kvaal & Trygve Helgaker (2018). Generalized Kohn-Sham iteration on Banach Spaces.
  • Andre Laestadius & Simen Kvaal (2018). ANALYSIS OF THE EXTENDED COUPLED-CLUSTER METHOD IN QUANTUM CHEMISTRY.
  • Andre Laestadius; Fabian Maximilian Faulstich; Simen Kvaal; Örs Legeza & Reinhold Schneider (2018). The Study of Coupled-Cluster Methods Using Strong Monotonicity.
  • Andre Laestadius; Fabian Maximilian Faulstich; Simen Kvaal; Örs Legeza & Reinhold Schneider (2018). Analysis of The Coupled-Cluster Method Tailored by Tensor-Network States in Quantum Chemistry.
  • Thomas Bondo Pedersen & Simen Kvaal (2018). Time-Dependent Coupled-Cluster Theory.
  • Thomas Bondo Pedersen & Simen Kvaal (2018). Electron Dynamics with Coupled-Cluster Theory.
  • Michele Cascella (2018). Hybrid particle field models for peptide chains.
  • Michele Cascella (2018). Hybrid particle-field molecular dynamics: state of the art and challenges.
  • Michele Cascella (2018). Toward Molecular-Resolved Mesoscale Simulations of Soft Matter.
  • Trygve Helgaker (2018). Chemistry in Strong Magnetic Fields.
  • Trygve Helgaker (2018). Four-Way Correspondence of Density-Functional Theory.
  • Trygve Helgaker; Alex Borgoo; Jurgen Gauss; Florian Hampe; Wim Klopper; Sarah Reimann; Stella Stopkowicz; Andrew Michael Teale & Erik Tellgren (2018). Closed-Shell Molecular Paramagnetism.
  • Trygve Helgaker; Alex Borgoo; Jurgen Gauss; Florian Hampe; Wim Klopper; Sarah Reimann; Stella Stopkowicz; Andrew M. Teale & Erik Tellgren (2018). Closed-Shell Molecular Paramagnetism.
  • Trygve Helgaker (2018). Molecular Derivatives and Properties.
  • Trygve Helgaker (2018). Closed-Shell Molecular Paramagnetism.
  • Trygve Helgaker; Alex Borgoo; Maria Dimitrova; Jurgen Gauss; Florian Hampe; Christof Holzer; Wim Klopper; Trond Saue; Peter Schwerdtfeger; Stella Stopkowicz; Dage Sundholm; Andrew Michael Teale & Erik Tellgren (2018). Diamagnetism and Paramagnetism in Atoms and Molecules.
  • David Balcells (2018). Minimizing Off-Cycle Species in Palladium- and Nickel-Catalyzed Cross-Coupling Reactions.
  • David Balcells (2018). Minimizing Off-Cycle Species in the Design of New Catalysts for Cross-Coupling Reactions.
  • Geir Villy Isaksen (2018). SAM hydrolase (SVI-3) reaction mechanism.
  •  (2018). Nytt «designer-molekyl» kan spare industrien for store beløp.
  •  (2018). OpenRSP Version v.1.0.0-alpha.
  • Helen Vikdal Thorbjørnsrud (2018). Escaping Mediocrity - Activity and Regulation of a Catalytically Inefficient Enzyme. Series of dissertations submitted to the Faculty of Mathematics and Natural Sciences, University of Oslo.. 1983.
  • Sarah Reimann (2018). Treatment of Magnetic Fields in Density-Functional Theory. Series of dissertations submitted to the Faculty of Mathematics and Natural Sciences, University of Oslo.. 2027.
  • Raphael Mathias Peltzer (2018). Multi-scale computational modelling of bio-chemical systems in the condensed phase. Series of dissertations submitted to the Faculty of Mathematics and Natural Sciences, University of Oslo.. 2058.
  • Trygve Helgaker (2017). CTCC Review.
  • Trygve Helgaker (2017). Hylleraas Centre.
  • Karen Oda Hjorth Dundas (2017). Polarizable embedding and response theory.
  • Kenneth Ruud (2017). Modeling one- and multiphoton absorption in biomolecular systems.
  • Kenneth Ruud (2017). Qualitative insight into multiphoton absorption cross sections.
  • Trygve Helgaker (2017). Four-Way Correspondence of Density-Functional Theory.
  • Marius Kadek; Michal Repisky & Kenneth Ruud (2017). 4-component relativistic calculations with periodic boundary conditions.
  • Kenneth Ruud (2017). Modeling nonlinear and multidimensional spectroscopies in complex systems.
  • Michele Cascella (2017). Coarse-graining peptides -- From particles to fields.
  • Thomas Bondo Pedersen (2017). Coupled-cluster theory: Quo Vadis?.
  • Audun Skau Hansen (2017). Stochastic optimization of block Toeplitz matrices.
  • Audun Skau Hansen (2017). Stochastic optimization of block-Toeplitz matrices.

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Published May 8, 2019 10:35 AM - Last modified May 8, 2019 10:37 AM