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List of works by Ricardo A. Mata

A First-Principles-Based Potential for the Description of Alkaline Earth Metals

A Full Additive QM/MM Scheme for the Computation of Molecular Crystals with Extension to Many-Body Expansions

A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes

scientific article published on 06 November 2020

A Simple One-Body Approach to the Calculation of the First Electronic Absorption Band of Water

scientific article published on 01 July 2009

A Stable Cation of a CSi3P Five-Membered Ring with a Weakly Coordinating Chloride Anion

A Stable Cation of a CSi3P Five-Membered Ring with a Weakly Coordinating Chloride Anion

A full additive QM/MM scheme for the computation of molecular crystals with extension to many-body expansions

scientific article published on 01 April 2019

A high-throughput computational approach to UV-Vis spectra in protein mutants

scientific article published on 11 September 2019

A push-and-pull model for allosteric anion binding in cage complexes

scientific article published on 01 October 2012

A quantum-mechanical study of the reaction mechanism of sulfite oxidase

scientific article published on 24 June 2014

All That Binds Is Not Gold-The Relative Weight of Aurophilic Interactions in Complex Formation

scientific article published on 22 August 2018

An incremental correlation approach to excited state energies based on natural transition/localized orbitals

scientific article published in January 2011

Application of Local Second-Order Møller-Plesset Perturbation Theory to the Study of Structures in Solution

scientific article published on 29 August 2012

Application of high level wavefunction methods in quantum mechanics/molecular mechanics hybrid schemes.

scientific article published on 2 March 2010

Assessment of the Environmental Impact of Yeast Waste Application to Soil: An Integrated Approach

Atomdroid: a computational chemistry tool for mobile platforms

scientific article published on 22 March 2012

Back Cover: A Stable Cation of a CSi3P Five-Membered Ring with a Weakly Coordinating Chloride Anion (Angew. Chem. Int. Ed. 52/2011)

Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?

scientific article published on 28 April 2017

Bracketing subtle conformational energy differences between self-solvated and stretched trifluoropropanol

scientific article published on 01 April 2015

Calculation of smooth potential energy surfaces using local electron correlation methods

scientific article published on 01 November 2006

Characterization of a multicomponent lithium lithiate from a combined x-ray diffraction, NMR spectroscopy, and computational approach

scientific article published on 3 October 2014

Charakterisierung eines Mehrkomponenten-Lithiumlithats durch eine Kombination von Röntgenstrukturanalyse, NMR-Spektroskopie und theoretischen Studien

Communication: Towards the binding energy and vibrational red shift of the simplest organic hydrogen bond: harmonic constraints for methanol dimer

scientific article published in September 2014

Comparative calculations for the A-frame molecules [S(MPH3)2] (M=Cu, Ag, Au) at levels up to CCSD(T)

Computation of induced dipoles in molecular mechanics simulations using graphics processors.

scientific article published on 9 May 2012

Correlation regions within a localized molecular orbital approach

scientific article published in April 2008

Coupled-cluster interaction energies for 200-atom host-guest systems

scientific article published on 26 September 2014

Das letzte Alkan mit gestreckter Grundzustandskonformation

article

Dinuclear Rhenium Complex with a Proton Responsive Ligand as a Redox Catalyst for the Electrochemical CO2 Reduction

scientific article published on 20 March 2017

Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?

scientific article published on 19 August 2011

Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: a sequential molecular dynamics/quantum mechanical approach.

scientific article published in January 2009

Effects of metal coordination on the π-system of the 2,5-bis-{(pyrrolidino)-methyl}-pyrrole pincer ligand

scientific article published on 31 July 2013

Ein kleiner Klavierstuhl-Komplex, geformt durch starke intermolekulare Wechselwirkungen

Electronic excitation of Cl- in liquid water and at the surface of a cluster: a sequential Born-Oppenheimer molecular dynamics/quantum mechanics approach.

scientific article published in December 2009

Electrophilic Cyanative Alkenylation of Arenes

scientific article published on 20 May 2020

Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies

scientific article published on 04 April 2014

Functional model for the [Fe] hydrogenase inspired by the frustrated Lewis pair concept

scientific article published on 17 November 2014

Helium nanodroplet study of the hydrogen-bonded OH vibrations in HCl-H₂O clusters.

scientific article

Heteroaromaticity approached by charge density investigations and electronic structure calculations

scientific article published on 4 November 2013

High level potential energy surface and mechanism of Al(CH3)2OCH3-promoted lactone polymerization: initiation and propagation.

scientific article

High-accuracy computation of reaction barriers in enzymes

scientific article published in October 2006

Highly selective and sensitive fluorescence detection of Zn(2+) and Cd(2+) ions by using an acridine sensor.

scientific article

Hybrid Local Molecular Orbital: Molecular Orbital Calculations for Open Shell Systems

scientific article published on 13 September 2018

Influence of size, shape, heteroatom content and dispersive contributions on guest binding in a coordination cage

scientific article published on 19 October 2017

Internal dynamics and guest binding of a sterically overcrowded host.

scientific article

Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction.

scientific article published on 6 February 2013

Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes

scientific article published on 16 January 2019

Lipoxygenase 2 from Cyanothece sp. controls dioxygen insertion by steric shielding and substrate fixation

scientific article published on 18 May 2017

Local Hybrid QM/QM Calculations of Reaction Pathways in Metallobiosites

scientific article published on 01 December 2014

Local correlation methods with a natural localized molecular orbital basis

Low-barrier hydrogen bonds in enzyme cooperativity

scientific article published on 18 September 2019

Manganese(I)-Catalyzed Dispersion-Enabled C-H/C-C Activation

scientific article

Mechanisms of Cysteine‐Lysine Covalent Linkage—The Role of Reactive Oxygen Species and Competition with Disulfide Bonds**

scientific article published in 2023

Monomeric Sn(ii) and Ge(ii) hydrides supported by a tridentate pincer-based ligand

scientific article published on 13 April 2012

Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design

scientific article published in 2024

Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program.

scientific article published in December 2017

Pairwise H2/D2 Exchange and H2 Substitution at a Bimetallic Dinickel(II) Complex Featuring Two Terminal Hydrides

scientific article published on 16 October 2017

Preorganized anion traps for exploiting anion-π interactions: an experimental and computational study

scientific article

Preparation of RSn(I)–Sn(I)R with Two Unsymmetrically Coordinated Sn(I) Atoms and Subsequent Gentle Activation of P4

scientific article published on 18 October 2011

QM/MM study of the reaction mechanism of sulfite oxidase.

scientific article published on 16 March 2018

Reaction of N-heterocyclic silylenes with thioketone: formation of silicon-sulfur three (Si-C-S)- and five (Si-C-C-C-S)-membered ring systems

scientific article published on 30 January 2013

Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations

scientific article published in January 2010

Relative anion binding affinity in a series of interpenetrated coordination cages.

scientific article published on 13 August 2013

Rücktitelbild: A Stable Cation of a CSi3P Five-Membered Ring with a Weakly Coordinating Chloride Anion (Angew. Chem. 52/2011)

Schichtstruktur von [Na(NH3)4][Indenid] mit quadratisch-planarem Na(NH3)4+-Kation

article

Setting up the HyDRA blind challenge for the microhydration of organic molecules ⬇️

scientific article published on 29 April 2022

Soft hydrogen bonds to alkenes: the methanol-ethene prototype under experimental and theoretical scrutiny

scientific article published on 11 May 2015

Solution Structures of Hauser Base (i)Pr2NMgCl and Turbo-Hauser Base (i)Pr2NMgCl·LiCl in THF and the Influence of LiCl on the Schlenk-Equilibrium.

scientific article

Strained hydrogen bonding in imidazole trimer: a combined infrared, Raman, and theory study

scientific article published on 01 March 2019

Strong intermolecular interactions shaping a small piano-stool complex

scientific article published on 8 August 2013

Structural diversity in sodium doped water trimers

scientific article published on 29 May 2012

Study of ligand effects in aurophilic interactions using local correlation methods

scientific article published in November 2013

Study of specific ion-amino acid interactions through the use of local correlation methods

scientific article published on 24 May 2012

Synthesis and structural characterization of homochiral homo-oligomers of parent cis- and trans-furanoid-β-amino acids

scientific article published on 20 October 2011

Temperature-Dependent Dynamics of Push-Pull Rotor Systems Based on Acridinylidene Cyanoacetic Esters

scientific article published on 14 September 2017

The Layered Structure of [Na(NH3)4][Indenide] Containing a Square-Planar Na(NH3)4+Cation

scientific article published on 21 November 2012

The accuracy of local MP2 methods for conformational energies

The first HyDRA challenge for computational vibrational spectroscopy ⬇️

scientific article published on 03 August 2023

The first microsolvation step for furans: New experiments and benchmarking strategies

scientific article published on 01 April 2020

The furan microsolvation blind challenge for quantum chemical methods: First steps.

scientific article

The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design

scientific article

The last globally stable extended alkane

scientific article published on 21 August 2012

The phenyl vinyl ether-methanol complex: a model system for quantum chemistry benchmarking

scientific article published on 02 July 2018

Theoretical Studies of the Electronic Absorption Spectra of Thiamin Diphosphate in Pyruvate Decarboxylase

scientific article

Time-Resolved Spectroscopy of Photoinduced Electron Transfer in Dinuclear and Tetranuclear Fe/Co Prussian Blue Analogues

scientific article published on 17 December 2020

Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase

scientific article

Visualizing dispersion interactions through the use of local orbital spaces

scientific article published on 20 October 2016

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