Lista de obras -

A compact and accurate semi-global potential energy surface for malonaldehyde from constrained least squares regression

artículo científico publicado en 2014

A second-order multi-reference perturbation method for molecular vibrations

artículo científico publicado en 2013

Ab Initio Vibrational Spectroscopy of cis- and trans-Formic Acid from a Global Potential Energy Surface

artículo científico publicado en 2016

Ab initio study of the excited singlet states of all-trans alpha,omega-diphenylpolyenes with one to seven polyene double bonds: Simulation of the spectral data within Franck-Condon approximation

artículo científico publicado en 2009

Changes in the geometries of C₂H₂ and C₂H₄ on coordination to CuCl revealed by broadband rotational spectroscopy and ab-initio calculations

artículo científico publicado en 2014

Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations

scientific article published on 01 September 2010

Distortion of ethyne on coordination to silver acetylide, C2H2⋅⋅⋅AgCCH, characterised by broadband rotational spectroscopy and ab initio calculations

scientific article published on 01 March 2014

Distortion of ethyne on formation of a π complex with silver chloride: C2H2⋯Ag-Cl characterised by rotational spectroscopy and ab initio calculations.

artículo científico publicado en 2012

Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers

artículo científico publicado en 2020

Large Hydrogen-Bond Mismatch between TMAO and Urea Promotes Their Hydrophobic Association

Mechanisms for Two-Step Proton Transfer Reactions in the Outward-Facing Form of MATE Transporter.

artículo científico publicado en 2016

Molecular geometry of OC···AgI determined by broadband rotational spectroscopy and ab initio calculations

artículo científico publicado en 2012

More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory.

artículo científico publicado en 2012

Rational Method of Monitoring Molecular Transformations on Metal-Oxide Nanowire Surfaces

scientific article published on 26 March 2019

Relativistic internally contracted multireference electron correlation methods. ⬇️

artículo científico publicado en 2015

Synthesis of Monodispersedly Sized ZnO Nanowires from Randomly Sized Seeds

artículo científico publicado en 2019

Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations.

artículo científico publicado en 2017

Lista de obras de

A compact and accurate semi-global potential energy surface for malonaldehyde from constrained least squares regression

A second-order multi-reference perturbation method for molecular vibrations

Ab Initio Vibrational Spectroscopy of cis- and trans-Formic Acid from a Global Potential Energy Surface

Ab initio study of the excited singlet states of all-trans alpha,omega-diphenylpolyenes with one to seven polyene double bonds: Simulation of the spectral data within Franck-Condon approximation

Changes in the geometries of C₂H₂ and C₂H₄ on coordination to CuCl revealed by broadband rotational spectroscopy and ab-initio calculations

Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations

Distortion of ethyne on coordination to silver acetylide, C2H2⋅⋅⋅AgCCH, characterised by broadband rotational spectroscopy and ab initio calculations

Distortion of ethyne on formation of a π complex with silver chloride: C2H2⋯Ag-Cl characterised by rotational spectroscopy and ab initio calculations.

Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers

Large Hydrogen-Bond Mismatch between TMAO and Urea Promotes Their Hydrophobic Association

Mechanisms for Two-Step Proton Transfer Reactions in the Outward-Facing Form of MATE Transporter.

Molecular geometry of OC···AgI determined by broadband rotational spectroscopy and ab initio calculations

More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory.

Rational Method of Monitoring Molecular Transformations on Metal-Oxide Nanowire Surfaces

Relativistic internally contracted multireference electron correlation methods. ⬇️

Synthesis of Monodispersedly Sized ZnO Nanowires from Randomly Sized Seeds

Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations.

Unveiling the Amphiphilic Nature of TMAO by Vibrational Sum Frequency Generation Spectroscopy