Quantum Monte Carlo Calculations on a Benchmark Molecule-Metal Surface Reaction: H 2 + Cu(111) von Doblhoff-Dier, Katharina, Meyer, Jörg, Hoggan, Philip E, Kroes, Geert-Jan

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Quantum Monte Carlo Calculations on a Benchmark Molecule–Metal Surface Reaction: H2 + Cu(111) von Doblhoff-Dier, Katharina, Meyer, Jörg, Hoggan, Philip E, Kroes, Geert-Jan

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Angle-resolved X-ray photoelectron spectroscopy intensity modeling of SiNx ultrathin layer grown on Si (100) and Si (111) substrates by N2 plasma treatment von Beji, Hiba, Develay, Valentin, Monier, Guillaume, Bideux, Luc, Hoggan, Philip E., Bousquet, Angelique, Tomasella, Eric, Robert-Goumet, Christine

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Quantum Monte Carlo Approach for Determining the Activation Barrier of Water Addition to Carbon Monoxide Adsorbed on Pt(111) within 1 kJ/mol von Sharma, Rajesh O, Rantala, Tapio T, Hoggan, Philip E

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Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules von Doblhoff-Dier, Katharina, Meyer, Jörg, Hoggan, Philip E, Kroes, Geert-Jan, Wagner, Lucas K

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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 th... von Hoggan, Philip E.

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Si Doping of Vapor–Liquid–Solid GaAs Nanowires: n‑Type or p‑Type? von Hijazi, Hadi, Monier, Guillaume, Gil, Evelyne, Trassoudaine, Agnès, Bougerol, Catherine, Leroux, Christine, Castellucci, Dominique, Robert-Goumet, Christine, Hoggan, Philip E, André, Yamina, Isik Goktas, Nebile, LaPierre, Ray R, Dubrovskii, Vladimir G

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Selective hydrogen production at Pt(111) investigated by Quantum Monte Carlo methods for metal catalysis von Sharma, Rajesh O., Rantala, Tapio T., Hoggan, Philip E.

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Quantum Monte Carlo for activated reactions at solid surfaces: Time well spent on stretched bonds von Hoggan, Philip E., Bouferguène, Ahmed

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Analytical evaluation of relativistic molecular integrals. I. Auxiliary functions von Bağcı, Ali, Hoggan, Philip E.

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Analytical evaluation of relativistic molecular integrals. II: Method of computation for molecular auxiliary functions involved von Bağcı, Ali, Hoggan, Philip E., Adak, Muzaffer

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Rotation matrices for real spherical harmonics: general rotations of atomic orbitals in space-fixed axes von Pinchon, Didier, Hoggan, Philip E

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Theory and software for large Quantum Monte Carlo super-computer simulations over exponential type orbitals von Hoggan, Philip E

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Growth Mechanisms of GaN/GaAs Nanostructures by Droplet Epitaxy Explained by Complementary Experiments and Simulations von Tsamo, Guy, Nastovjak, Alla G., Shwartz, Nataliya L., Hoggan, Philip E., Robert-Goumet, Christine, Pimpinelli, Alberto, Petit, Matthieu, Ranguis, Alain, Gardes, Emmanuel, Sall, Mamour, Bideux, Luc, Monier, Guillaume

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Suitable basis sets for accurate NMR chemical shift calculations: an application to in vivo studies of benzothiazole metabolites von Hoggan, Philip E.

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Trial Wavefunctions for Quantum Monte Carlo Simulations with Numerically Stable Analytical Gradients over Exponential Type Orbitals von Hoggan, Philip E

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General two-electron exponential type orbital integrals in polyatomics without orbital translations von Hoggan, Philip E.

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DFT and experimental FTIR investigations of early stages of (0 0 1) and (1 1 1)B GaAs surface nitridation von Monier, Guillaume, Hoggan, Philip E., Bideux, Luc, Paget, Daniel, Mehdi, Hussein, Kubsky, Stefan, Dumas, Paul, Robert-Goumet, Christine

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Four-center Slater-type orbital molecular integrals without orbital translations von Hoggan, Philip E.

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Cusps and derivatives for wave-functions expanded in Slater orbitals: A density study von Reinhardt, Peter, Hoggan, Philip E.

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