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Journal of Cheminformatics
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November 8, 2023
Determining the parent and associated fragment formulae in mass spectrometry via the parent subformula graph
Sean Li, Björn Bohman, Gavin R Flematti, et al.
The Journal of Physical Chemistry Letters
|
August 15, 2015
Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals
Michael J Turner, Simon Grabowsky, Dylan Jayatilaka, et al.
Iucrj
|
March 10, 2020
fragHAR: towards <i>ab initio</i> quantum-crystallographic X-ray structure refinement for polypeptides and proteins
Justin Bergmann, Max Davidson, Esko Oksanen, et al.
Acta Crystallographica. Section C, Structural Chemistry
|
October 4, 2014
Glycyl-L-alanine: a multi-temperature neutron study
Silvia C Capelli, Hans-Beat Bürgi, Sax A Mason, et al.
Plos Computational Biology
|
October 3, 2012
Structural investigation of MscL gating using experimental data and coarse grained MD simulations
Evelyne Deplazes, Martti Louhivuori, Dylan Jayatilaka, et al.
The Journal of Chemical Physics
|
August 17, 2013
Modeling electron density distributions from X-ray diffraction to derive optical properties: constrained wavefunction versus multipole refinement
Daniel D Hickstein, Jacqueline M Cole, Michael J Turner, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
February 22, 2018
A Variety of Bond Analysis Methods, One Answer? An Investigation of the Element-Oxygen Bond of Hydroxides H<sub>n</sub> XOH
Malte Fugel, Jens Beckmann, Dylan Jayatilaka, et al.
Journal of Chemical Theory and Computation
|
February 7, 2018
Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures
Sajesh P Thomas, Peter R Spackman, Dylan Jayatilaka, et al.
Science Advances
|
July 8, 2016
Hydrogen atoms can be located accurately and precisely by x-ray crystallography
Magdalena Woińska, Simon Grabowsky, Paulina M Dominiak, et al.
Iucrj
|
September 22, 2017
<i>CrystalExplorer</i> model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems
Campbell F Mackenzie, Peter R Spackman, Dylan Jayatilaka, et al.
Page
of 7
Search research articles
Search
Showing results (31-40 of 66) with videos related to
Sort By:
Page
of 7
Journal of Cheminformatics
|
November 8, 2023
Determining the parent and associated fragment formulae in mass spectrometry via the parent subformula graph
Sean Li, Björn Bohman, Gavin R Flematti, et al.
The Journal of Physical Chemistry Letters
|
August 15, 2015
Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals
Michael J Turner, Simon Grabowsky, Dylan Jayatilaka, et al.
Iucrj
|
March 10, 2020
fragHAR: towards <i>ab initio</i> quantum-crystallographic X-ray structure refinement for polypeptides and proteins
Justin Bergmann, Max Davidson, Esko Oksanen, et al.
Acta Crystallographica. Section C, Structural Chemistry
|
October 4, 2014
Glycyl-L-alanine: a multi-temperature neutron study
Silvia C Capelli, Hans-Beat Bürgi, Sax A Mason, et al.
Plos Computational Biology
|
October 3, 2012
Structural investigation of MscL gating using experimental data and coarse grained MD simulations
Evelyne Deplazes, Martti Louhivuori, Dylan Jayatilaka, et al.
The Journal of Chemical Physics
|
August 17, 2013
Modeling electron density distributions from X-ray diffraction to derive optical properties: constrained wavefunction versus multipole refinement
Daniel D Hickstein, Jacqueline M Cole, Michael J Turner, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
February 22, 2018
A Variety of Bond Analysis Methods, One Answer? An Investigation of the Element-Oxygen Bond of Hydroxides H<sub>n</sub> XOH
Malte Fugel, Jens Beckmann, Dylan Jayatilaka, et al.
Journal of Chemical Theory and Computation
|
February 7, 2018
Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures
Sajesh P Thomas, Peter R Spackman, Dylan Jayatilaka, et al.
Science Advances
|
July 8, 2016
Hydrogen atoms can be located accurately and precisely by x-ray crystallography
Magdalena Woińska, Simon Grabowsky, Paulina M Dominiak, et al.
Iucrj
|
September 22, 2017
<i>CrystalExplorer</i> model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems
Campbell F Mackenzie, Peter R Spackman, Dylan Jayatilaka, et al.
Page
of 7