P. Hoggan

发表

Rotation matrices for real spherical harmonics: general rotations of atomic orbitals in space-fixed axes

D. Pinchon, P. Hoggan, 2007 .

Selective hydrogen production at platinum surfaces investigated by the Quantum Monte Carlo approach to chemical reactions.

P. Hoggan, T. Rantala, Rajesh Sharma, 2019, 1908.10782.

Analytical evaluation of relativistic molecular integrals. II. Computational aspect for relativistic molecular auxiliary functions.

P. Hoggan, 2018 .

Analytical evaluation of relativistic molecular integrals. II: Method of computation for molecular auxiliary functions involved

P. Hoggan, A. Bağcı, M. Adak, 2018, Rendiconti Lincei. Scienze Fisiche e Naturali.

Si doping of vapor-liquid-solid GaAs nanowires: n-type or p-type?

P. Hoggan, R. LaPierre, C. Bougerol, 2019, Nano letters.

Analytical evaluation of relativistic molecular integrals: III. Computation and results for molecular auxiliary functions

P. Hoggan, A. Bağcı, 2020, Rendiconti Lincei. Scienze Fisiche e Naturali.

How specific exponential type orbitals recently became a viable basis set choice in NMR shielding tensor calculation

P. Hoggan, 2010, 1010.5425.

Analytical evaluation of relativistic molecular integrals. I. Auxiliary functions

P. Hoggan, A. Bağcı, 2017, Rendiconti Lincei. Scienze Fisiche e Naturali.

USEFUL INTEGRALS FOR AB-INITIO MOLECULAR QUANTUM SIMILARITY MEASUREMENTS USING SLATER TYPE ATOMIC ORBITALS

P. Hoggan, L. Berlu, 2003 .

Asymptotic Expansions of Barnett–Coulson–Löwdin Functions of High Order

A. Sidi, D. Pinchon, P. Hoggan, 2014 .

Cusps and Derivatives for Wave-Functions Expanded in Slater Orbitals: A Density Study

P. Hoggan, P. Reinhardt, 2009 .

Quantum Monte Carlo Calculations on a Benchmark Molecule–Metal Surface Reaction: H2 + Cu(111)

P. Hoggan, G. Kroes, Jörg Meyer, 2017, Journal of chemical theory and computation.

Performance of numerical approximation on the calculation of two-center two-electron integrals over non-integer Slater-type orbitals using elliptical coordinates

P. Hoggan, A. Baugci, 2014, 1405.5436.

Investigation of N2 plasma GaAs surface passivation efficiency against air exposure: Towards an enhanced diode

P. Hoggan, J. Leymarie, B. Gruzza, 2022, Applied Surface Science.

Study of GaN layer crystallization on GaAs(100) using electron cyclotron resonance or glow discharge N2 plasma sources for the nitriding process

P. Hoggan, C. Bougerol, J. Leymarie, 2019, Applied Surface Science.

I. Complete and orthonormal sets of exponential-type orbitals with noninteger principal quantum numbers

P. Hoggan, A. Baugci, 2022, 2205.02317.

The use of Slater-type spinor orbitals in algebraic solution of two-center Dirac equation

P. Hoggan, A. Bağcı, 2014, 1407.6720.

Gaussian approximation of exponential type orbitals based on B functions

D. Pinchon, P. Hoggan, 2009 .

Electron correlation in molecules : ab initio beyond gaussian quantum chemistry

P. Hoggan, T. Ozdogan, 2016 .

Solution of the Dirac equation using the Rayleigh-Ritz method: Flexible basis coupling large and small components. Results for one-electron systems.

P. Hoggan, A. Bağcı, 2016, Physical review. E.

Mechanism of COS Hydrolysis on Alumina

P. Hoggan, P. Nortier, J. Lavalley, 1994 .

Rapid Access to Reactive Methanimines by the Retro-Ene Reaction: The Photoelectron Spectrum of N-Dimethylsilylmethanimine.

P. Hoggan, G. Pfister-guillouzo, J. Ripoll, 2010 .

Growth instabilities and adsorbed impurities: A case study

P. Hoggan, A. Pimpinelli, A. Ben-Hamouda, 2008 .

Calculation of coulomb integrals in molecules over an spd basis of STO

D. Rinaldi, P. Hoggan, 1987 .

Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules.

Jörg Meyer, P. Hoggan, G. Kroes, 2016, Journal of chemical theory and computation.

New methods for accelerating the convergence of molecular electronic integrals over exponential type orbitals

P. Hoggan, H. Safouhi, 2003 .

XPS modeling of GaN/GaAs nanostructure grown by the Droplet Epitaxy technique

P. Hoggan, C. Robert-Goumet, G. Monier, 2022, Journal of Electron Spectroscopy and Related Phenomena.

STOP: A slater‐type orbital package for molecular electronic structure determination

A. Bouferguene, P. Hoggan, A. Bouferguene, 1996 .

Efficient evaluation of integrals for density functional theory: NonlinearD transformations to evaluate three-center nuclear attraction integrals overB functions

Hassan Safouhi, D. Pinchon, D. Pinchon, 1998 .

Efficient evaluation of Coulomb integrals: the nonlinear D- and -transformations

Hassan Safouhi, P. Hoggan, H. Safouhi, 1998 .

Experimental and theoretical study of ozone adsorption on alumina

P. Hoggan, L. Mariey, J. Lavalley, 1997 .

Quantum Monte Carlo for activated reactions at solid surfaces: Time well spent on stretched bonds

P. Hoggan, A. Bouferguene, 2014 .

Hydride VPE: the unexpected process for the fast growth of GaAs and GaN nanowires with record aspect ratio and polytypism-free crystalline structure

Christelle Varenne, François Réveret, Dominique Castelluci, 2013, Smart Materials, Nano-, and Micro- Smart Systems.

A Density Functional Theory Study of the Adsorption of 2-Cyclohexenone on Rh(111)

P. Hoggan, A. Bouferguene, S. Mekelleche, 2014 .

ASYMPTOTICS OF MODIFIED BESSEL FUNCTIONS OF HIGH ORDER

A. Sidi, P. Hoggan, 2011 .

Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry

E. Brändas, P. Hoggan, J. Sabin, 2014 .

How Exponential Type Orbitals Recently Became a Viable Basis Set Choice in Molecular Electronic Structure Work and When to Use Them

P. Hoggan, 2009 .

Pair potential of liquid metallic Be from electron theory compared and contrasted with recent ab initio work on the free-space beryllium dimer

N. H. March, P. Hoggan, 2012 .

Fast and accurate evaluation of three‐center, two‐electron Coulomb, hybrid, and three‐center nuclear attraction integrals over Slater‐type orbitals using the SD transformation

Hassan Safouhi, Lilian Berlu, P. Hoggan, 2004 .

Combined FTIR, reactivity and quantum chemistry investigation of COS hydrolysis at metal oxide surfaces used to compare hydroxyl group basicity

P. Hoggan, F. Maugé, J. Lavalley, 1996 .

A new method of calculating interactions between adsorbates and metal oxide surfaces: application to the study of CO2 insertion in hydroxyl or methoxy groups on Al2O3 and TiO2

P. Hoggan, M. Bensitel, J. Lavalley, 1994 .

A new expansion of the leaky aquifer function

D. Pinchon, P. Hoggan, F. Harris, 2008 .

Closed formulae for (1s|1s), Slater two‐center integrals, using the three‐center nuclear attraction integral program in spherical coordinates

P. Hoggan, C. Weatherford, J. L. Jain, 2004 .

Quantum Monte Carlo simulation of carbon monoxide reactivity when adsorbed at metal and oxide catalyst surfaces: Trial wave-functions with exponential type basis and quasi-exact three-body correlation†

P. Hoggan, 2013 .

Suitable basis sets for accurate NMR chemical shift calculations: an application to in vivo studies of benzothiazole metabolites

P. Hoggan, 2009, Interdisciplinary Sciences: Computational Life Sciences.

Poisson's equation solution of Coulomb integrals in atoms and molecules

P. Hoggan, C. Weatherford, E. Red, 2006 .

Solution of Poisson's equation using spectral forms

P. Hoggan, E. Red, Charles Weatherford *, 2005 .

Why Specific ETOs are Advantageous for NMR and Molecular Interactions

P. Hoggan, A. Bouferguene, 2012 .

Molecular Integrals over Slater-type Orbitals . From pioneers to recent progress

P. Hoggan, M. Ruiz, Philip Eric Hoggan, 2009 .

Analytical evaluation of molecular electronic integrals using Poisson's equation: Exponential-type orbitals and atom pairs

P. Hoggan, N. Absi, 2006 .

Non‐linear transformations for rapid and efficient evaluation of multicenter bielectronic integrals over B functions

Hassan Safouhi, P. Hoggan, H. Safouhi, 1999 .

Three‐center nuclear attraction, three‐center two‐electron Coulomb and hybrid integrals over B functions evaluated using the nonlinear S\documentclass{article}\pagestyle{empty}\begin{document}$\overline{D}$\end{document} transformation

P. Hoggan, H. Safouhi, 2002 .

General two‐electron exponential type orbital integrals in polyatomics without orbital translations

P. Hoggan, 2009 .

Four‐center Slater‐type orbital molecular integrals without orbital translations

P. Hoggan, 2010 .

In memory of Herbert W. Jones (1927–2002)

P. Hoggan, C. Weatherford, 2004 .

A QUANTUM CHEMISTRY GIAO MOLECULAR SITE APPROACH OF NMR CHEMICAL SHIFTS GENERALIZED TO THE WHOLE PERIODIC TABLE

P. Hoggan, L. Vieille, B. Combourieu, 2002 .

Regular Article: Efficient and Rapid Evaluation of Three-Center Two Electron Coulomb and Hybrid Integrals Using Nonlinear Transformations

H. Safouhi, P. Hoggan, H. Safouhi, 1999 .

Three-centre two-electron Coulomb and hybrid integrals evaluated using nonlinear D- and barD-transformations

P. Hoggan, H. Safouhi, P E Hoggan, 1999 .

Quantum Monte Carlo facing the Hartree-Fock symmetry dilemma: The case of hydrogen rings

C. Umrigar, J. Toulouse, R. Assaraf, 2011, 1107.3537.

Quantum Monte Carlo Calculations of Electronic Excitation Energies: The Case of the Singlet n→π∗ (CO) Transition in Acrolein

C. Umrigar, M. Caffarel, J. Toulouse, 2010, 1012.5279.

Quantum Monte Carlo with ground-state input to investigate platinum-doped aluminum catalyst: H2 production from adsorbed CO

P. Hoggan, 2021, New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes.

Choice of atomic orbitals to evaluate sensitive properties of molecules: An example of NMR chemical shifts

P. Hoggan, 2004 .

a Phenomenological Monte Carlo Simulation of a Two-Step Dimer/monomer Surface Reaction

P. Hoggan, A. Bouferguene, D. Hammoutène, 2011 .

Ab Initio Molecular Local Nuclear Magnetic Shielding Tensors

P. Hoggan, A. Bağcı, Nabil Joudieh, 2017 .

Quantum Monte Carlo Calculations on a Benchmark Molecule – Metal Surface Reaction : H 2 + Cu ( 111 )

P. Hoggan, G. Kroes, Jörg Meyer, 2017 .

Scaling analysis of self-assembled structures and related morphological information in epitaxial growth

P. Hoggan, B. Oujia, A. B. Hamouda, 2017 .

Advances in the Theory of Quantum Systems in Chemistry and Physics

P. Hoggan, Philip E. Hoggan, 2012 .

Combined angle-resolved X-ray photoelectron spectroscopy, density functional theory and kinetic study of nitridation of gallium arsenide

P. Hoggan, V. Dubrovskii, C. Robert-Goumet, 2018 .

Infrared Study and Quantum Calculations of the Conversion of Methylbutynol into Hydroxymethylbutanone on Zirconia

P. Hoggan, J. Lavalley, J. Saussey, 1997 .

Quantum Monte Carlo activation barrier for hydrogen dissociation on copper to unprecedented accuracy

P. Hoggan, 2015, 1511.07857.

Quantum Monte Carlo Investigation of Two Catalytic Reaction Paths for Hydrogen Synthesis on Pt(111)

P. Hoggan, N. Absi, 2016 .

Relative Advantages of Quantum Monte Carlo Simulation for Changing Electron Correlation: CO Reactions on Copper and Platinum Catalysts

P. Hoggan, A. Bouferguene, 2014 .

Quantum Monte Carlo method for metal-film catalysis: water addition to carbon monoxide adsorbed on Pt/Al(111), a route to hydrogen

P. Hoggan, A. Bağcı, A. Kiraz, 2022, 2202.00542.

Quantum Monte Carlo Approach for Determining the Activation Barrier of Water Addition to Carbon Monoxide Adsorbed on Pt(111) within 1 kJ/mol

P. Hoggan, T. Rantala, Rajesh O. Sharma, 2020 .

Quantum Monte Carlo method for metal catalysis: case study of hydrogen production on Pt(111)

P. Hoggan, T. Rantala, Rajesh O. Sharma, 2020, 2004.10565.

Quantum Monte Carlo prerequisites for industrial catalysts. Accurately assessing H atom and H$_2$ physical adsorption energy on Pt(111)

P. Hoggan, 2018, 1806.05068.

Quantum Monte Carlo calculation of the bridge reaction barrier to hydrogen dissociation on Pt(111)

P. Hoggan, 2017, 1705.08347.

Physisorption energy of H and H2 on clean Pt(111) as a useful surface energy reference in Quantum Monte Carlo calculation

P. Hoggan, Rajesh O. Sharma, 2019, State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More.

Quantum Monte Carlo Calculations for Industrial Catalysts: Accurately Evaluating the H2 Dissociation Reaction Barrier on Pt(111)

P. Hoggan, 2018 .

Quantum Monte Carlo method describing supported metal catalysis: Ni(111)/alumina decomposing methane as a route to hydrogen

P. Hoggan, 2022, 2212.01823.

Selective hydrogen production at Pt(111) investigated by Quantum Monte Carlo methods for metal catalysis

P. Hoggan, T. Rantala, Rajesh O. Sharma, 2020 .

Complete and orthonormal sets of exponential-type orbitals with non-integer quantum numbers

P. Hoggan, A. Bağcı, 2023, Journal of Physics A: Mathematical and Theoretical.

Vapor liquid solid-hydride vapor phase epitaxy (VLS-HVPE) growth of ultra-long defect-free GaAs nanowires: ab initio simulations supporting center nucleation.

P. Hoggan, A. Rowe, G. Monier, 2014, The Journal of chemical physics.

DFT and experimental FTIR investigations of early stages of (0 0 1) and (1 1 1)B GaAs surface nitridation

P. Hoggan, C. Robert-Goumet, G. Monier, 2019, Applied Surface Science.

Quantum Monte Carlo method modeling supported metal catalysis: Ni(111) converting adsorbed formyl 'en route' to hydrogen

P. Hoggan, Noelie Duchamp, Chloe Feschet, 2022, 2212.01823.

Quantum Monte Carlo with ground-state input to investigate methane reactions on supported metal film catalysts

P. Hoggan, 2021, 2105.10973.

Regular Article: Efficient and Rapid Evaluation of Three-Center Two Electron Coulomb and Hybrid Integrals Using Nonlinear Transformations

P. Hoggan, H. Safouhi, 1999 .

New method of rapid and accurate evaluation for multicenter bielectronic integrals over B functions

P. Hoggan, H. Safouhi, 2000 .

Recent progress in the accurate and rapid evaluation of all Coulomb integrals over slater‐type orbitals

P. Hoggan, H. Safouhi, 2001 .

New index functions for storing Gaunt coefficients

D. Pinchon, P. Hoggan, 2007 .