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List of works by Nicholas A. Besley

A family of intracules, a conjecture and the electron correlation problem

scientific article published on 22 September 2005

A scaled CIS(D) based method for the calculation of valence and core electron ionization energies

scientific article published on 01 July 2019

A sequential molecular mechanics/quantum mechanics study of the electronic spectra of amides.

scientific article published in October 2004

A systematic shift in the electronic spectra of substituted benzene molecules trapped in helium nanodroplets

scientific article published in July 2005

AIRBED: A Simplified Density Functional Theory Model for Physisorption on Surfaces

scientific article published on 10 September 2019

Ab Initio Finite-Temperature Electronic Absorption Spectrum of Formamide

scientific article published in November 2006

Advances in methods and algorithms in a modern quantum chemistry program package.

scientific article

Application of Wigner and Husimi intracule based electron correlation models to excited states.

scientific article published in August 2006

Atomic and molecular intracules for excited states

scientific article

Auger electron angular distributions following excitation or ionization of the I 3d level in methyl iodide

scientific article published on 7 September 2018

Calculating excited state properties using Kohn-Sham density functional theory.

scientific article published in February 2013

Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins

scientific article published on April 2015

Calculating the fluorescence of 5-hydroxytryptophan in proteins.

scientific article

Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials

scientific article published in 2015

Can density functional theory describe the NO(X2Π)-Ar and NO(A2Σ+)-Ar van der Waals complexes?

scientific article published in June 2012

Computation of the amide I band of polypeptides and proteins using a partial Hessian approach

scientific article published in January 2007

Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins.

scientific article

Cyclometallated platinum(II) complexes containing NHC ligands: synthesis, characterization, photophysics and their application as emitters in OLEDs

scientific article published on April 2015

Density Functional Theory Based Methods for the Calculation of X-ray Spectroscopy

scientific article published on 02 July 2020

Density Functional Theory Calculations of Core–Electron Binding Energies at the K-Edge of Heavier Elements

scientific article published on 27 May 2021

Density functional theory based analysis of photoinduced electron transfer in a triazacryptand based K⁺ sensor.

scientific article published on 10 March 2015

Di-8-ANEPPS emission spectra in phospholipid/cholesterol membranes: a theoretical study.

scientific article published on 22 March 2011

Direct transformation of graphene to fullerene

scientific article published on 09 May 2010

Electronic excited states of Si(100) and organic molecules adsorbed on Si(100).

scientific article published in February 2006

Improving the predictive quality of time-dependent density functional theory calculations of the X-ray emission spectroscopy of organic molecules

scientific article published on 22 January 2020

Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions

scientific article published on 01 February 2020

Infrared spectroscopy of a small ion solvated by helium: OH stretching region of HeN-HOCO

scientific article published on 01 November 2019

Interaction of the NO 3pπ (C 2Π) Rydberg state with RG (RG = Ne, Kr, and Xe): Potential energy surfaces and spectroscopy

scientific article published on 21 January 2015

Interaction of the NO 3pπ Rydberg state with Ar: potential energy surfaces and spectroscopy

scientific article published in June 2013

Investigating the calculation of anharmonic vibrational frequencies using force fields derived from density functional theory

scientific article published on 19 April 2012

Metastable Aluminum Atoms Floating on the Surface of Helium Nanodroplets.

scientific article published on 11 June 2015

Modeling the Absorption Spectrum of Tryptophan in Proteins

scientific article published in December 2005

Modeling the infrared and circular dichroism spectroscopy of a bridged cyclic diamide

scientific article published on 23 February 2011

Modelling excited states of weakly bound complexes with density functional theory

scientific article published in July 2014

Modelling the spectroscopy and dynamics of plastocyanin

scientific article published on 8 June 2010

Monitoring the Formation and Reactivity of Organometallic Alkane and Fluoroalkane Complexes with Silanes and Xe Using Time-Resolved X-ray Absorption Fine Structure Spectroscopy

scientific article published on 15 July 2019

NEXAFS spectroscopy of ionic liquids: experiments versus calculations ⬇️

scientific article

NMR chemical shifts of molecules encapsulated in single walled carbon nanotubes.

scientific article

Photoaquation Mechanism of Hexacyanoferrate(II) Ions: Ultrafast 2D UV and Transient Visible and IR Spectroscopies

scientific article

Photochemical dihydrogen production using an analogue of the active site of [NiFe] hydrogenase

scientific article published on 22 April 2014

Probing Elusive Cations: Infrared Spectroscopy of Protonated Acetic Acid

scientific article published on 16 April 2019

Probing the electronic structure of ether functionalised ionic liquids using X-ray photoelectron spectroscopy

scientific article published on 02 January 2020

Probing the reactivity of photoinitiators for free radical polymerization: time-resolved infrared spectroscopic study of benzoyl radicals.

scientific article

Proton transfer or hemibonding? The structure and stability of radical cation clusters

scientific article published on 2 September 2013

QM/MM excited state molecular dynamics and fluorescence spectroscopy of BODIPY.

scientific article

Quantum Chemical Calculations of X-ray Emission Spectroscopy

scientific article published in October 2014

Quantum chemical calculations of tryptophan → heme electron and excitation energy transfer rates in myoglobin.

scientific article published on April 2017

Quantum chemical study of the structure, spectroscopy and reactivity of NO+.(H2O) n=1-5 clusters.

scientific article published in March 2018

Rapid anharmonic vibrational corrections derived from partial Hessian analysis

scientific article published on 14 June 2012

Reactions of the inner surface of carbon nanotubes and nanoprotrusion processes imaged at the atomic scale

scientific article published on 14 August 2011

Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water.

scientific article published in April 2018

Self-consistent field calculations of excited states using the maximum overlap method (MOM).

scientific article published in December 2008

Self-consistent-field calculations of core excited states

scientific article published on 28 March 2009

Simulation of Ultra-Fast Dynamics Effects in Resonant Inelastic X-ray Scattering of Gas-Phase Water.

scientific article published on 18 April 2018

Structural optimization of molecular clusters with density functional theory combined with basin hopping

scientific article published in October 2012

Structure and bonding in ionized water clusters

scientific article published on 13 June 2013

Substrate-induced shifts and screening in the fluorescence spectra of supramolecular adsorbed organic monolayers

scientific article published on 7 August 2018

The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes

scientific article published on 21 March 2016

The growth and fluorescence of phthalocyanine monolayers, thin films and multilayers on hexagonal boron nitride

scholarly article by Manal Alkhamisi et al published 9 October 2018 in Chemical Communications

Theoretical simulation of the spectroscopy and dynamics of a red copper protein ⬇️

scientific article published on January 1, 2011

Theoretical study of the 13C NMR spectroscopy of single-walled carbon nanotubes.

scientific article

Theoretical study of the electronic spectroscopy of CO adsorbed on Pt(111).

scientific article

Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces

scientific article

Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals.

scientific article

Time-dependent density functional theory calculations of the spectroscopy of core electrons.

scientific article published on 16 August 2010

Ultrafast nonadiabatic dynamics probed by nitrogen K-edge absorption spectroscopy

scientific article published on 29 August 2019

Water order profiles on phospholipid/cholesterol membrane bilayer surfaces

scientific article published on 01 June 2011

Zinc 1s Valence-to-Core X-ray Emission Spectroscopy of Halozincate Complexes

scientific article published on 28 October 2019

van der Waals-Induced Chromatic Shifts in Hydrogen-Bonded Two-Dimensional Porphyrin Arrays on Boron Nitride

scientific article published on 8 September 2015

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