News

May 2017: Paper on photoaquation mechanism of hexacyanoferrate(II) ions published in J. Am. Chem. Soc.

March 2017: Christian publishes first paper on electron transfer and excitation energy transfer in myoglobin and features on the cover of J. Comp. Chem.

February 2017: Plenary lecture 'Simulation of X-ray Absorption and X-ray Emission Spectroscopy' presented at the 57th Sanibel Symposium, Georgia, USA.

January 2017: Paper on calculations of X-ray emission spectroscopy computed from Kohn-Sham DFT with Magnus and Mike George published in JCP.

November 2016: Pritesh publishes first paper describing a new empirical force field for carbon for the simulation of vibrational spectroscopy of carbon nanomaterials.

November 2016: Paper on QM/MM calculations on the active site of plastocyanin accepted for a special issue of the Journal of Computational Chemistry in honour of Charlie Brooks.

October 2016: Plenary lecture 'Computational X-ray Spectroscopy' presented at the Workshop on Computational Chemistry and Molecular Spectroscopy in Chile.

October 2016: Paper on NaCl-methanol clusters in collaboration with Prof. Andy Ellis at Leicester University published in JPCA.

September 2016: Paper on X-ray absorption spectroscopy calculations for large systems published in JCTC.

August 2016: Ed succesfully defends his thesis.

June 2016: Pritesh wins poster prize at the Dan Eley Symposium for his poster 'Modeling the vibrational spectroscopy of carbon nanomaterials using an empirical potential'.

June 2016: Talk presented at the TCG2016 meeting in Nottingham, 'Fast time dependent density functional theory calculations of X-ray absorption and emission spectroscopy'

June 2016: A joint EPSRC grant with Profs Neil Champness, Mike George and Peter Beton 'Two dimensional supramolecular networks on insulators: structural organisation, fluorescence and host-guest interactions' was funded (£ 771,780)

May 2016: Review article published in Chem. Rev. on the X-ray spectroscopy of water written with Lars Pettersson, Anders Nilsson, Thomas Fransson, John Rehr and others.

Mar 2016: Invited talk 'Simulation of the structure and spectroscopy of blue copper proteins' at the ACS meeting in San Diego.

Mar 2016: A joint grant with Dr. Tom Penfold from Newcastle 'Probing Femtosecond Dynamics with Core Hole Spectroscopy: A Theoretical Approach' was funded by the Leverhulme Trust (£ 146,559)

Mar 2016: Paper published in J. Chem. Phys. on computing X-ray emission spectroscopy with TDDFT.

Feb 2016: Paper published with Magnus and Jonathan Hirst in J. Chem. Theory Comput. on computing 2D-IR spectroscopy with localized normal modes.

Dec 2015: Past of a successful beamtime proposal 'Inner-shell excitation and ionization of iodine and methyl iodide' led by Dr Jonathan Underwood (UCL).

Dec 2015: Invited to RSC joint symposia on Computational Chemistry in Bangkok, Thailand and Bandung, Indonesia.

Nov 2015: Collaborative paper with David Robinson (Nottingham) and Noel Boens (KU Leuven, Belgium) on the photophysical properties of BOBIPY molecules publsihed in RSC Advances.

Oct 2015: Collaborative paper with Peter Beton (Physics, Nottingham) on the fluorescence of porphyrins on the hBN surface published in ACS Nano.

July 2015: EPSRC repsonsive mode grant with Prof Mike George 'Computational X-ray Spectroscopy' awarded (£ 311K).

June 2015: Collaborative paper with Prof. Tony Stace and Profs. Andy Ellis and Shengfu Yang at the University of Leicester in Phys. Rev. Lett. on aluminium atoms in helium nanodroplets.

April 2015: Visit to Prof. Martin Head-Gordon at the University of California, Berkeley. Presented seminar on Quantum Chemical Calculations of X-Ray Absorption and Emission Spectroscopy.

March 2015: Paper published with Magnus and Mike George in J. Chem. Phys. on computing excited state IR spectroscopy of coumarins.

February 2015: Research visit to Prof. Lars Pettersson at the University of Stockholm. Presented seminar on Quantum Chemical Calculations of X-Ray Absorption and Emission Spectroscopy.

February 2015: Paper published with Ed in J. Phys. Chem. A studying electron transfer in a biological K+ sensor.

January 2015: Collaborative paper with Tim and Olga in JCP on the spectroscopy of NO-rare gas clusters.

January 2015: Paper published with Hainam in PCCP on the modelling of the structure and IR spectroscopy of carbon clusters and fullerenes using empirical potentials.

November 2014: Collaborative paper with Elena and researchers in Russia on photophysical properties of Pt(II) complexes accepted for publication in Dalton Transactions.

November 2014: Invited to attend NORDITA workshop on Water - the Most Anomalous Liquid in Stockholm, Sweden.

October 2014: New Q-Chem paper to appear in Mol. Phys.

October 2014: Hainam leaves the group to take up a new position with Prof. Troisi at the University of Warwick.

September 2014: Pritesh starts his PhD jointly supervised with Dr. Richard Wheatley.

August 2014: Congratulations to Jack who successfully completes his MSc(Research) degree and publishes a paper in the Journal of Computational and Theoretical Chemistry on quantum chemical calculations of X-ray emission spectroscopy.

June 2014: Olga joins the group as a PDRA.

May 2014: Olga successfully defends her PhD thesis.

May 2014: Magnus successfully defends his PhD thesis.

April 2014: Ed wins poster prize at the RSC Theoretical Chemistry Group meeting conference held at UCL for his poster on 'Modelling excited states of weakly bound complexes with density functional theory'.

April 2014: Invited talk 'Theoretical Studies of Electronically Excited States' at the 10th International Conference of Computational Methods in Sciences and Engineering Conference' in Athens, Greece.

March 2014: Jack has his first paper accepted in Chem Phys Lett on the structure of radical cation clusters.

March 2014: Awarded a Leverhulme Trust research fellowship 'Computational X-ray Spectroscopy' for 2014-2015, £ 42 358.

March 2014: Co-author on a paper in Inorganic Chemistry on analogues of the active site of [NiFe] hydrogenase.

March 2014: EPSRC grant with Tim Wright funded. £ 717,205: Identifying Energy Dispersal Pathways in Bare and Hydrated Nuclear Bases: A New Dimension in Nanosecond Electronic Spectroscopy

February 2014: Paper published with Ed in PCCP on the calculation of excited states in weakly bound systems.

October 2013: Christian Suess joins the group to start a PhD (joint with Jonathan Hirst) and Jack Wadey joins the group to start a MSc by research.

September 2013: Magnus is awarded an EPSRC Postdoctoral Prize.

September 2013: Paper published with Hainam in PCCP on the nature of the chemical bonding in cationic clusters.

September 2013: Talk on optimizing the structure of molecular clusters with quantum chemistry with basin hopping at the Theory of Atomic and Molecular Clusters conference held at the University of Birmingham.

September 2013: Talk on NEXAFS calculations with TDDFT at the DFT2013 conference held in Durham.

August 2013: Paper published with Tom Penfold and Ursula Roethlisberger (and others) in the Chemical Physics Letters on NEXAFS calculations using the SRC functional for transition metal complexes.

July 2013: Paper published with Hainam and Prof Rob Deeth (University of Warwick) in the Journal of Physical Chemistry B on the simulation of the electronic circular dichroism spectroscopy of blue copper proteins.

July 2013: Paper published with Hainam in the Journal of Physical Chemistry A on calculations of the structure and spectroscopy of cationic water clusters.

May 2013: Magnus wins the Dan Eley final year undergraduate prize.

May 2013: Paper published with Olga and Tim Wright in the Journal of Chemical Physics on calculations of the vibronic spectra of NO-Ar C state.

April 2013: Talk on Self-consistent field calculations of excited states presented at the TDDFT conference in Nantes, France.

March 2013: Recent paper in JCP on Kohn-Sham DFT calculations for excited states is one of the most downloaded (3rd) papers in JCP in February.

Feb 2013: Seminar on Self-consistent field calculations of excited states presented at the University of Leicester.

February 2013: Ed publishes first paper with the group in Journal of Physical Chemistry A on calculations of the fluorescence spectroscopy of BODIPY.

January 2013: Paper published in the Journal of Chemical Physics on Kohn-Sham DFT calculations for excited states with Magnus.

December 2012: Paper published in the Journal of Chemical Physics on basin hopping structure optimization of molecular clusters with Hainam.

October 2012: Paper published on the NEXAFS of large systems in Theoretical Chemistry Accounts.

September 2012: Ed Briggs joins the group and starts his PhD.

August 2012: Hainam publishes first paper with the group in Journal of Physical Chemistry A on calculations of the electronic spectra of small molecules that incorporate analogues of the copper-cysteine bond.

July 2012: Talk on TDDFT of NEXAFS of large systems at the CMS2012 conference.

July 2012: Seminar on TDDFT of NEXAFS of large systems presented at the University of Sussex.

June 2012: Paper published in the Journal of Chemical Physics on modelling the interaction of NO in its ground and an excited state with Ar using DFT based methods.

June 2012: Paper published in Chemical Physics Letters studying the X-ray emission spectroscopy of water with EOM-CCSD

May 2012: Paper published in the Journal of Chemical Physics extending the partial Hessian approach to anharmonic frequencies.

February 2012: Paper published in Journal of Physical Chemistry assessing the accuracy of computed anharmonic frequencies using force fields from DFT.

October 2011: Paper published in Chemical Physics Letters studying the elctronically excited states of NO with the maximum overlap method.

Hainam joins the group as a Postdoc to work on blue copper proteins.

August 2011: Paper published in Nature Chemistry and selected as a highlight of the issue (3, 732, 2011) showing that the inner surface of carbon nanotubes can be involved in a wide range of chemical reactions in the presence of catalytically active atoms such as rhenium

July 2011: Talk 'Studying the Flourescence of Molecular Probes in Phosopholipid/Cholesterol membranes' at Excited States and Non-Adiabatic Processes in Complex Systems conference, Girona, Spain.

July 2011: Invited talk 'Development of Exchange-Correlation Functionals for TDDFT Calculations of Core Excitations' at CACAM X-ray Absorption Spectroscopy Workshop, Zurich.

December 2010: Paper accepted 'A Theoretical Study of the Near-Edge X-ray Absorption Fine Structure of Amino Acids and Proteins'. Chem. Phys. Lett.

October 2010: Magnus joins the group to start his PhD.

September 20th 2010: Frans Asmuruf successfully defends his thesis 'Quantum Chemical Calculations of the Spectroscopy of Core Electrons'.

September 2010: EPSRC Responsive Mode grant funded 'Spectroscopy and Electron Transfer Dynamics of Blue Copper Proteins' funded.

July 2010: Paper accepted 'Time Dependent Density Functional Theory Calculations of Core Electron Spectroscopy', Phys. Chem. Chem. Phys. A Perspectives Article.

June 2010: Contribution to the 'Spectroscopy, Theory and Mechanism in Bioinorganic Chemistry' Faraday Discussion at the University of Nottingham.

April 2010: Invited talk 'Near Edge X-ray Absorption Fine Structure of Molecules on Surfaces', Modelling of Nanostructures and Interfaces Conference. University of Nottingham.

April 2010: Paper accepted 'Modelling the spectroscopy and dynamics of plastocyanin', Phys. Chem. Chem. Phys.

March 2010: Paper accepted 'Theoretical simulation of the spectroscopy and dynamics of a red copper protein', Faraday Discussions

February 2009: Olga Ershova joins the group to start her PhD.

January 2009: Paper accepted 'On the Mechanism of Direct Transformation of Graphene to Fullerene', Nature Chemistry

January 2009: Joined the committee of the RSC Theoretical Chemsitry Group.

January 2009: Invited talk 'Modelling the spectroscopy and dynamics of blue copper proteins', RSC Spectroscopy and Dynamics Group meeting, University of Birmingham.

January 2009: British Council grant funded 'Theoretical studies of 2D IR correlation spectra of biomolecules' funded, 800.

October 2009: Talk 'Modelling the spectroscopy and dynamics of blue copper proteins', University of Manchester.

August 2009: Convener for the 'Computational Nanoscience' Symposium at IUPAC 2009 in Glasgow. Molecular Properties conference, Oslo, Norway.

July 2009: EPSRC responsive mode grant 'A theoretical and experimental study of nitric oxide complexes' funded, 447 650 pounds with Richard Wheatley, Tim Wright and Brian Howard.

June 2009: Talk 'TDDFT caluclations of near edge X-ray absorption fine structure', Molecular Properties conference, Oslo, Norway.

February 2009: Paper accepted 'Self-consistent field calculations of core excited states', J. Chem. Phys.

December 2008: British Council grant funded 'Theoretical studies of 2D IR correlation spectra of biomolecules' funded, 900.

December 2008: Paper accepted 'Electronic structure of 5-hydroxyindole: from gas-phase to explicit solvation', J. Phys. Chem. B

December 2008: Talk 'Quantum chemical calculations of the spectroscopy of metalloproteins', RSC Theoretical Chemistry Group meeting: Biospectroscopy, Imperial College, London.

September 2008: Paper accepted 'Density functional theory study of the near edge X-ray absorption fine structure and infrared spectroscopy of acetylene and benzene on group IV semiconductor surfaces.', Surf. Sci.

August 2008: Paper accepted 'Calculation of Near-Edge X-ray Absorption Fine Structure with the CIS(D) Method.', Chem. Phys. Lett.

July 2008: Paper accepted 'Time dependent density functional theory study of the near-edge X-ray absorption fine structure of benzene in gas-phase and on metal surfaces.', J. Chem. Phys.

July 2008: Paper accepted 'Self-consistent field calculations of excited states using the maximum overlap method, (MOM)', J. Phys. Chem. A.

June 2008: Talk 'Quantum chemical calculations of near edge X-ray absorption fine structure', Computational Molecular Sciences meeting, Cirencester.

May 2008: Talk 'State selective self consistent field calculations with the maximum overlap method', Molecular Graphics and Modelling Society meeting, Cardiff.

February 2008: Paper accepted 'NMR chemical shifts of molecules encapsulated in carbon nanotubes', J. Chem. Phys.

January 2008: Paper accepted 'Partial Hessian analysis of organic molecules on Si(100)', J. Phys. Chem. C.

August 2007: Paper accepted 'Quantum chemical calculations of protein infrared spectroscopy', Phil. Trans A (Triennial Edition).

July-September 2007: Visiting the group of Prof. Peter Gill at the Australian National University as a Visiting Academic Research Fellow.

May 2007: Awarded the 2007 Silver Jubilee Prize by the Molecular Graphics and Molecular Modelling Society.

May 2007: EPSRC grant with Jonathan Hirst 'Quantum Chemical Studies of Fluorophores in Situ' funded, 240 519.

February 2007: Paper 'Computation of the amide I band of polypeptides and proteins with a partial Hessian approach', selected for the Virtual Journal of Biological Physics Research.

February 2007: Paper 'A family of intracules, a conjecture and the electron correlation model' one of the most downloaded papers of 2006 (PCCP).

January 2007: Paper accepted 'Time-dependent density funtional theory study of the X-ray absorption spectroscopy of acetylene, ethylene and benzene on Si(100)', J. Chem. Phys. C.

November 2006: Paper accepted 'Computation of the amide I band of polypeptides and proteins with a partial Hessian approach', J. Chem. Phys..

September 2006: Frans Asmuruf starts his PhD.

August 2006: Talk 'Intracules and the electron correlation problem', Newly Appointed Physical Chemist Meeting, University of Nottingham.

August 2006: Paper accepted 'Ab initio finite temperature eletronic absorbtion spectrum of formamide', J. Chem. Theory Comput..

July 2006: Paper accepted 'Application of Wigner and Husimi intracule based electron correlation models to excited states' J. Chem. Phys..

December 2005: Paper accepted 'Electronic excited states of Si(100) and organic molecules adsorbed on Si(100)', J. Phys. Chem. B.

November 2005: Talk 'Intracules, electron correlation and excited states', University of Bochum, Bochum, Germany.

November 2005: Paper accepted 'Theoretical study of the 13C NMR spectroscopy of single walled carbon nanotubes', J. Am. Chem. Soc..

October 2005: Talk 'Intracules in phase space', at the International Conference of Computational Methods in Sciences and Engineering, Greece.

September 2005: Paper accepted 'Modeling the adsorption spectrum of tryptophan in proteins', J. Phys. Chem. B.

September 2005: Paper accepted 'A family of intracules, a conjecture and the electron correlation model', Phys. Chem. Chem. Phys.. 'Hot Article'

June 2005: Paper accepted 'A systematic shift in the electronic spectra of substituted benzene molecules trapped in helium droplets', J. Chem. Phys. (with Prof A. J. Stace)

May 2005: Nuffield Undergraduate Research Bursary funded 'The effect of hydrogen bonding on protein amide I bands'

April 2005: Paper accepted 'Computation of Husimi intracules', Chem. Phys. Lett.

March 2005: Talk 'Calculation of the electronic spectra of molecules in solution and on surfaces' at the American Chemical Society meeting in San Diego.

February 2005: Paper accepted 'Theoretical study of the electronic spectroscopy of CO adsorbed on Pt(111)', J. Chem. Phys.

September 2004: Invited Talk 'Intracules and electron correlation: A two-electron phase space density functional theory' at the Daresbury Laboratory.

September 2004: Paper accepted 'Ab initio modeling of amide bands in solution', J. Phys. Chem. A

May 2004: Paper accepted 'A sequential molecular mechanics/quamtum mechanics study of the electronic spectra of amides', J. Am. Chem. Soc.

March 2004: Paper accepted 'Calculation of the electronic spectra of molecules in solution and on surfaces', Chem. Phys. Lett.

February 2004: Paper accepted 'Wigner intracule for the Kellner helium-like ions', Int. J. Quantum Chem.

February 2004: Paper accepted 'Atomic and molecular intracules for excited states', J. Chem. Phys.