CHBC Faculty Publications

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Author: Janowski, Tomasz

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TitlePublication NamePub. TypeYear
Structures of three polycystic kidney disease-like domains from Clostridium histolyticum collagenases ColG and ColHActa Crystallographica Section D-Structural BiologyJournal Article2015
Selection of active spaces for multiconfigurational wavefunctionsJournal of Chemical PhysicsJournal Article2015
Efficient calculation of the density response function from generalized polarizabilitiesTheoretical Chemistry AccountsJournal Article2015
Efficient calculation of the perturbational triples contributions in coupled cluster theoryProceedings of the International Conference of Computational Methods in Sciences and Engineering 2010 (ICCMSE-2010)Conference Paper2015
Near Equivalence of Intrinsic Atomic Orbitals and Quasiatomic OrbitalsJournal of Chemical Theory and ComputationJournal Article2014
Localized Laplace transformed coupled cluster perturbative triples correction in quasiatomic orbitalsAbstracts of Papers of the American Chemical SocietyAbstract2014
Generalized multipole polarizabilities and their use in ultrafast QM/MM simulationsAbstracts of Papers of the American Chemical SocietyAbstract2014
Generalized multipole polarizabilities and their use in ultrafast QM/MM simulationsAbstracts of Papers of the American Chemical SocietyAbstract2014
Accuracy of Quantum Chemical Methods for Large Noncovalent ComplexesJournal of Chemical Theory and ComputationJournal Article2013
Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilitiesChemical Physics LettersJournal Article2012
Recent developments in the PQS programWiley Interdisciplinary Reviews-Computational Molecular ScienceJournal Article2012
A Benchmark Comparison of sigma/sigma and pi/pi Dispersion: the Dimers of Naphthalene and Decalin, and Coronene and PerhydrocoroneneJournal of the American Chemical SocietyJournal Article2012
A benchmark quantum chemical study of the stacking interaction between larger polycondensed aromatic hydrocarbonsTheoretical Chemistry AccountsJournal Article2011
Development of a 3-body: many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H2O)(n=3)-10, 16, 17.Journal of Chemical PhysicsJournal Article2011
Convex-concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimerChemical Physics LettersJournal Article2011
The Ethidium-UA/AU Intercalation Site: Effect of Model Fragmentation and Backbone Charge StateJournal of Chemical Theory and ComputationJournal Article2011
Generalized Multipole Moments and Polarizabilities, and their Use in Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo Simulation of SolutionsAbstracts of Papers of the American Chemical SocietyAbstract2011
Strategies for the calculation of coupled cluster energies for large molecules: Applications to pi-pi interactionsAbstracts of Papers of the American Chemical SocietyAbstract2011
Ultrafast full-accuracy QM/MM Monte Carlo simulation of molecules in polar solventsAbstracts of Papers of the American Chemical SocietyAbstract2011
Accurate correlated calculation of the intermolecular potential surface in the coronene dimerMolecular PhysicsJournal Article2010
Software News and Update Quantum Chemistry in Parallel with PQSJournal of Computational ChemistryJournal Article2009
Efficient Calculation of the Energy of a Molecule in an Arbitrary Electric FieldInternational Journal of Quantum ChemistryJournal Article2009
Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost AlternativesJournal of Chemical Theory and ComputationJournal Article2009
Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy CalculationJournal of Chemical Theory and ComputationJournal Article2008
Parallel calculation of coupled cluster singles and doubles wave functions using array filesJournal of Chemical Theory and ComputationJournal Article2007
High accuracy benchmark calculations on the benzene dimer potential energy surfaceChemical Physics LettersJournal Article2007
Array files for computational chemistry: MP2 energiesJournal of Computational ChemistryJournal Article2007
An efficient parallel coupled cluster program for distributed memory computersAbstracts of Papers of the American Chemical SocietyAbstract2006
Parallel calculation of coupled cluster energies using array filesAbstracts of Papers of the American Chemical SocietyAbstract2006