ORCID Profile
0000-0002-4359-5003
Current Organisation
Technische Universität Berlin
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Publisher: American Chemical Society (ACS)
Date: 05-08-2021
Publisher: American Chemical Society (ACS)
Date: 08-03-2021
Publisher: American Chemical Society (ACS)
Date: 28-10-2021
DOI: 10.26434/CHEMRXIV-2021-MH17G
Abstract: Automation of experiments is a key component on the path of digitalisation in catalysis and related sciences. Here we present the lessons learned and caveats avoided during the automation of our contactless conductivity measurement set-up, capable of operando measurement of catalytic s les. We briefly discuss the motivation behind the work, the technical groundwork required, and the philosophy guiding our design. The main body of this work is dedicated to the detailing of the implementation of the automation, data structures, as well as the modular data processing pipeline. The open-source toolset developed as part of this work allows us to carry out unattended and reproducible experiments, as well as post-process data according to current best practice. This process is illustrated by implementing two routine s le protocols, one of which was included in the Handbook of Catalysis, providing several case studies showing the benefits of such automation, including increased throughput and higher data quality. The datasets included as part of this work contain catalytic and operando conductivity data, and are self-consistent, annotated with metadata, and are available on a public repository in a machine-readable form. We hope the datasets as well as the tools and workflows developed as part of this work will be an useful guide on the path towards automation and digital catalysis.
Publisher: American Chemical Society (ACS)
Date: 06-07-2020
DOI: 10.26434/CHEMRXIV.12552998.V1
Abstract: Improving results of correlated wavefunction theory calculations by extrapolating from successive basis sets is nowadays a common practice. However, such approaches are uncommon in density functional theory, especially due its faster convergence towards the basis set limit. In this work I present approaches for basis set extrapolation in density functional theory that enable users to obtain results of 4-zeta quality from 3- and 2-zeta calculations, i.e. at a fraction of the computational cost. The extrapolation techniques work well with modern density functionals and common basis sets.
Publisher: Wiley
Date: 05-09-2019
Publisher: American Chemical Society (ACS)
Date: 04-01-2023
DOI: 10.26434/CHEMRXIV-2023-TJT21
Abstract: Robust computational workflows are important for explorative computational studies, especially for cases where detailed knowledge of the system structure or other properties is not available. In this work, we propose a computational protocol for appropriate method selection in density functional theory, based strictly on open source software. The protocol is applicable to perovskite systems and does not require a starting crystal structure. We validate this protocol using a set of crystal structures of lanthanide manganates, confirming that PBE+U is a reasonable choice for this purpose, along with the OLYP and HCTH120 density functional approximations. We also highlight that +U values derived from linear response theory are robust and their use leads to improved results. We investigate whether the performance of methods for predicting the bond length of related gas phase diatomics correlates with their performance for bulk structures, showing that care is required when interpreting benchmark results. Finally, using defective LaMnO3 as a case study, we investigate whether the three selected methods can computationally reproduce the experimentally determined fraction of MnIV+ at which the orthorhombic to rhombohedral phase transition occurs. The results are mixed, with HCTH120 providing a good quantitative agreement, while PBE+U better capturing the qualitative aspects of this phase transition.
Publisher: Wiley
Date: 2021
DOI: 10.1111/IAR.12414
Abstract: Solidification pressure and crystallization age of the ~5 Ma Shiaidani Granodiorite (Hida Mountain Range, central Japan) are determined based on Al‐in‐hornblende geobarometry and U–Pb zircon dating. Al‐poor patchy replacements developed in hiboles are common in this granite and petrographic study revealed that the replacements include chloritized biotite and albitic plagioclase. These are probably the hydrothermally recrystallized domains, and should not be used for solidification pressure estimates. Magmatic rim of hibole is characterized by Si 7.3 a.p.f.u. (Al IV 0.7 a.p.f.u.), and utilized in solidification pressure estimate that yielded 0.17–0.29 GPa. The solidification age of the granite is estimated as ~5.6–5.2 Ma using U–Pb zircon dating. From these data, the lower limit of an average denudation rate after ~5.6–5.2 Ma for the area where Shiaidani Granodiorite is exposed is estimated as 0.93–2.5 mm/year.
Publisher: Cambridge University Press (CUP)
Date: 28-10-2022
DOI: 10.33774/CHEMRXIV-2021-MH17G
Abstract: Automation of experiments is a key component on the path of digitalisation in catalysis and related sciences. Here we present the lessons learned and caveats avoided during the automation of our contactless conductivity measurement set-up, capable of operando measurement of catalytic s les. We briefly discuss the motivation behind the work, the technical groundwork required, and the philosophy guiding our design. The main body of this work is dedicated to the detailing of the implementation of the automation, data structures, as well as the modular data processing pipeline. The open-source toolset developed as part of this work allows us to carry out unattended and reproducible experiments, as well as post-process data according to current best practice. This process is illustrated by implementing two routine s le protocols, one of which was included in the Handbook of Catalysis, providing several case studies showing the benefits of such automation, including increased throughput and higher data quality. The datasets included as part of this work contain catalytic and operando conductivity data, and are self-consistent, annotated with metadata, and are available on a public repository in a machine-readable form. We hope the datasets as well as the tools and workflows developed as part of this work will be an useful guide on the path towards automation and digital catalysis.
Publisher: American Chemical Society (ACS)
Date: 05-03-2020
DOI: 10.26434/CHEMRXIV.11930031
Abstract: Psi4 is a free and open-source ab initio electronic structure program providing Hartree–Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite efficient thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows method developers also have access to most of Psi4’s core functionality via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSchema data format, facilitating interoperability. A rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCArchive Infrastructure project, make the latest version of Psi4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs. / / /
Publisher: American Chemical Society (ACS)
Date: 06-07-2020
DOI: 10.26434/CHEMRXIV.12552998
Abstract: Improving results of correlated wavefunction theory calculations by extrapolating from successive basis sets is nowadays a common practice. However, such approaches are uncommon in density functional theory, especially due its faster convergence towards the basis set limit. In this work I present approaches for basis set extrapolation in density functional theory that enable users to obtain results of 4-zeta quality from 3- and 2-zeta calculations, i.e. at a fraction of the computational cost. The extrapolation techniques work well with modern density functionals and common basis sets. br
Publisher: AIP Publishing
Date: 11-04-2019
DOI: 10.1063/1.5091693
Abstract: The rotational constants of s-trans and s-cis methyl methacrylate and methacrylic acid are determined from microwave spectra. All singly substituted heavy-atom isotopologs of the four species are measured in natural abundance. The experimental rotational constants are combined with anharmonic vibrational corrections using the Coulomb-attenuating method, Becke, three-parameter, Lee-Yang-Parr density functional with Grimme’s D3 dispersion corrections and the Becke-Johnson d ing function, yielding precise semi-experimental equilibrium rotational constants. These constants are used to determine semi-experimental equilibrium structures with sub-picometer accuracy, suitable for benchmarking purposes.
Publisher: American Chemical Society (ACS)
Date: 20-04-2017
Publisher: American Chemical Society (ACS)
Date: 08-01-2021
DOI: 10.26434/CHEMRXIV.13109747.V2
Abstract: We investigate the role of gas-phase phenomena in the heterogeneous oxidative dehydrogenation of propane over hexagonal boron nitride. We apply a recently developed gas-phase combustion model for low-temperature combustion of propane and couple it with several surface microkinetic mechanisms to probe the selectivity limits using the open-source flame solver Cantera. We show that while the conversion of propane is surface-driven, the selectivities are significantly influenced by the gas-phase, especially when dilute catalyst beds are used.
Publisher: American Chemical Society (ACS)
Date: 12-11-2020
DOI: 10.26434/CHEMRXIV.13109747.V1
Abstract: We investigate the role of gas-phase phenomena in the heterogeneous oxidative dehydrogenation of propane over hexagonal boron nitride. We apply a recently developed gas-phase combustion model for low-temperature combustion of propane and couple it with several surface microkinetic mechanisms to probe the selectivity limits using the open-source flame solver Cantera. We show that while the conversion of propane is surface-driven, the selectivities are significantly influenced by the gas-phase, especially when dilute catalyst beds are used.
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D3CP00041A
Abstract: We propose and implement an open-source computational workflow, suitable for explorative studies of perovskites. We validate said workflow on a set of lanthanide manganites, and apply it to study the defect-induced phase transition in LaMnO 3 .
Publisher: Springer Science and Business Media LLC
Date: 06-10-2020
DOI: 10.1007/S11244-020-01380-2
Abstract: The “Seven Pillars” of oxidation catalysis proposed by Robert K. Grasselli represent an early ex le of phenomenological descriptors in the field of heterogeneous catalysis. Major advances in the theoretical description of catalytic reactions have been achieved in recent years and new catalysts are predicted today by using computational methods. To tackle the immense complexity of high-performance systems in reactions where selectivity is a major issue, analysis of scientific data by artificial intelligence and data science provides new opportunities for achieving improved understanding. Modern data analytics require data of highest quality and sufficient ersity. Existing data, however, frequently do not comply with these constraints. Therefore, new concepts of data generation and management are needed. Herein we present a basic approach in defining best practice procedures of measuring consistent data sets in heterogeneous catalysis using “handbooks”. Selective oxidation of short-chain alkanes over mixed metal oxide catalysts was selected as an ex le.
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0CP00334D
Abstract: Spectroscopy meets theory in a study of Xe⋯OCS complex: accurate near-equilibrium structures, experimental interaction energies, and CCSD(T)/CBS results presented.
Publisher: Wiley
Date: 04-09-2018
DOI: 10.1002/QUA.25718
Publisher: AIP Publishing
Date: 28-10-2020
DOI: 10.1063/5.0027876
Abstract: The polarized interface between two immiscible liquids plays a central role in many technological processes. In particular, for electroanalytical and ion extraction applications, an external electric field is typically used to selectively induce the transfer of ionic species across the interfaces. Given that it is experimentally challenging to obtain an atomistic insight into the ion transfer process and the structure of liquid–liquid interfaces, atomistic simulations have often been used to fill this knowledge gap. However, due to the long-range nature of the electrostatic interactions and the use of 3D periodic boundary conditions, the use of external electric fields in molecular dynamics simulations requires special care. Here, we show how the simulation setup affects the dielectric response of the materials and demonstrate how by a careful design of the system it is possible to obtain the correct electric field on both sides of a liquid–liquid interface when using standard 3D Ewald summation methods. In order to prove the robustness of our approach, we ran extensive molecular dynamics simulations with a rigid-ion and polarizable force field of the water/1,2-dichloroethane interface in the presence of weak external electric fields.
Publisher: Wiley
Date: 05-04-2019
DOI: 10.1002/QUA.25953
Publisher: Wiley
Date: 30-04-2018
Abstract: Among noble metal catalysts, rhodium (Rh) is unique in its ability to perform a one-step synthesis of ethanol from syngas. The first steps following the adsorption of syngas on Rh surfaces are assumed to be responsible for the conversion of CO and the selectivity effects between C
Publisher: Wiley
Date: 31-10-2018
Publisher: AIP Publishing
Date: 21-05-2018
DOI: 10.1063/1.5027487
Abstract: The microwave spectra of 10 teflic acid isotopologues were recorded in the frequency range of 3-25 GHz using supersonic jet-expansion Fourier transform microwave spectroscopy. Despite being asymmetric in its equilibrium structure, the delocalization of the hydrogen atom leads to a symmetric top vibrational ground state structure. In this work, we present the zero point structure obtained from the experimental rotational constants and an approach to determine the semi-experimental equilibrium structure aided by
Publisher: American Chemical Society (ACS)
Date: 09-2020
DOI: 10.26434/CHEMRXIV.12899831.V1
Abstract: Molecular dynamics simulations of the liquid-liquid interface between water and 1,2-Dichloroethane in the presence of weak external electric fields.The effect of the use of 3D periodic Ewald summation and the effect of the simulation setup are discussed.A new simple geometric method for designing the simulation cell is proposed. This method was thoroughly tested shown that it mitigates any artefacts to the use of 3D Ewald summation with external electric field.
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D3EY00140G
Abstract: We fabricate polymer-based gas diffusion electrodes with controllable microstructure for the electrochemical reduction of CO 2 , by means of electrospinning and physical vapor deposition. We show that the microstructure of the...
Publisher: American Chemical Society (ACS)
Date: 17-02-2021
DOI: 10.26434/CHEMRXIV.14043740
Abstract: Heterogeneous catalysis is an ex le of a complex materials function, governed by an intricate interplay of several processes, e.g., the different surface chemical reactions, and the dynamic re-structuring of the catalyst material at reaction conditions. Modelling the full catalytic progression via first-principles statistical mechanics is impractical, if not impossible. Instead, we show here how a tailored artificial-intelligence approach can be applied, even to a small number of materials, to model catalysis and determine the key descriptive parameters ("materials genes") reflecting the processes that trigger, facilitate, or hinder catalyst performance. We start from a consistent experimental set of "clean data", containing nine vanadium-based oxidation catalysts. These materials were synthesized, fully characterized, and tested according to standardized protocols. By applying the symbolic-regression SISSO approach, we identify correlations between the few most relevant materials properties and their reactivity. This approach highlights the underlying physicochemical processes, and accelerates catalyst design. br
Publisher: American Chemical Society (ACS)
Date: 28-05-2021
DOI: 10.26434/CHEMRXIV.14661183.V2
Abstract: In this work, I derive a set of formulas for calculating extrapolation parameters based on the percentage of HF exchange and PT correlation within the functional recipe. I use a set of CBS energies from finite element calculations, calculated with PBE and related functionals, to do so. The obtained extrapolation parameters perform better than previous, empirically-derived values. They are shown to be transferrable to non-PBE functionals, and the [2,3]-zeta extrapolations work well in cases with non-covalent character.
Publisher: AIP Publishing
Date: 13-05-2020
DOI: 10.1063/5.0006002
Abstract: PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree–Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite efficient, thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows method developers also have access to most of PSI4’s core functionalities via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSCHEMA data format, facilitating interoperability. A rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs.
Publisher: American Chemical Society (ACS)
Date: 25-05-2021
DOI: 10.26434/CHEMRXIV.14661183.V1
Abstract: In this work, I derive a set of formulas for calculating extrapolation parameters based on the percentage of HF exchange and PT correlation within the functional recipe. I use a set of CBS energies from finite element calculations, calculated with PBE and related functionals, to do so. The obtained extrapolation parameters perform better than previous, empirically-derived values. They are shown to be transferrable to non-PBE functionals, and the [2,3]-zeta extrapolations work well in cases with non-covalent character.
Publisher: American Chemical Society (ACS)
Date: 08-01-2021
DOI: 10.26434/CHEMRXIV.13109747
Abstract: We investigate the role of gas-phase phenomena in the heterogeneous oxidative dehydrogenation of propane over hexagonal boron nitride. We apply a recently developed gas-phase combustion model for low-temperature combustion of propane and couple it with several surface microkinetic mechanisms to probe the selectivity limits using the open-source flame solver Cantera. We show that while the conversion of propane is surface-driven, the selectivities are significantly influenced by the gas-phase, especially when dilute catalyst beds are used. br
Publisher: American Chemical Society (ACS)
Date: 12-12-2016
Publisher: American Chemical Society (ACS)
Date: 13-08-2020
Publisher: American Chemical Society (ACS)
Date: 19-01-2018
Abstract: Accurate data sets including noncovalent interactions have become essential for benchmarking computational methods. However, while there is much focus on obtaining an accurate description of relative energies, reliable prediction of accurate equilibrium geometries is also important. To facilitate the benchmarking of computed geometries, the current work includes an accurate data set of semiexperimental equilibrium geometries of noncovalent complexes that can be directly compared to ab initio data. The structures are based on high-accuracy spectroscopic data, combined with vibrational corrections at the double-hybrid density functional level. The current work is designed to complement available data sets of semiexperimental geometries of small rigid molecules and ab initio geometries of complexes. The benchmark-quality data comprises 16 complexes and includes dispersion interactions, hydrogen bonding, CH/π···π interactions, and trimers. In addition to the reference data, accurate counterpoise-corrected geometries have been obtained up to the CCSD level, along with interaction energies. A short overview of the performance of computational methods, including dispersion-corrected B3LYP and B2PLYP functionals, is also included.
Publisher: AIP Publishing
Date: 11-2019
DOI: 10.1063/1.5128171
Abstract: Due to their scalability and global abundance of sunlight, photovoltaic panels are a promising option as a renewable energy source. Implementation of photovoltaic technologies on a large scale requires a careful business-case assessment, aimed at the selection of the technological option most appropriate for the local conditions in terms of long-term performance. For this purpose, five types of modules representative of current options on the market were tested under field conditions for five years at a test facility in Germany. The degradation rates of module performance were computed from the obtained photovoltaic power normalized by both recorded and modeled solar irradiance. The results emphasize the relevance of using modeled irradiance data in addition to recorded solar irradiance in order to extract reliable degradation rates. The available methodological tools still have to be adapted to every dataset for the most accurate result. Eventually, robust degradation rates were extracted from experimental power data, based on modeled clear-sky irradiance, and a combination of aggregation and regression strategies. The results show distinctive degradation behaviors of the five available commercial photovoltaic modules in response to the local conditions.
Publisher: Wiley
Date: 07-07-2021
Abstract: An accurate semi‐experimental equilibrium structure of 8‐hydroxyquinoline (8‐HQ) has been determined combining experiment and theory. The cm‐wave rotational spectrum of 8‐HQ was recorded in a pulsed supersonic jet using broadband dual‐path reflection and narrowband Fabry‐Perot‐type resonator Fourier‐transform microwave spectrometers. Accurate rotational and quartic centrifugal distortion constants and 14 N quadrupole coupling constants are determined. Rotational constants of all 13 C, 18 O and 15 N singly substituted isotopologues in natural abundance and those of a chemically synthesized OD isotopologue were used to obtain geometric parameters for all the heavy atoms and the hydroxyl hydrogen from a number of structure determination models. Theoretical approaches allowed for the determination of a semi‐experimental equilibrium structure, in which computed rovibrational and electronic corrections were utilized to convert vibrational ground state constants into equilibrium constants. Despite the molecule having only a horizontal plane of symmetry and possessing 11 in idual heavy atoms, microwave spectroscopy has allowed for a reliable and accurate structure determination. A mass dependent, structure was determined and proved to be equally reliable by comparison with the B3LYP‐D3(BJ)/aVTZ equilibrium structure.
Publisher: American Chemical Society (ACS)
Date: 09-2020
DOI: 10.26434/CHEMRXIV.12899831
Abstract: Molecular dynamics simulations of the liquid-liquid interface between water and 1,2-Dichloroethane in the presence of weak external electric fields. The effect of the use of 3D periodic Ewald summation and the effect of the simulation setup are discussed. / A new simple geometric method for designing the simulation cell is proposed. This method was thoroughly tested shown that it mitigates any artefacts to the use of 3D Ewald summation with external electric field. /
Publisher: American Chemical Society (ACS)
Date: 17-02-2021
DOI: 10.26434/CHEMRXIV.14043740.V1
Abstract: Heterogeneous catalysis is an ex le of a complex materials function, governed by an intricate interplay of several processes, e.g., the different surface chemical reactions, and the dynamic re-structuring of the catalyst material at reaction conditions. Modelling the full catalytic progression via first-principles statistical mechanics is impractical, if not impossible. Instead, we show here how a tailored artificial-intelligence approach can be applied, even to a small number of materials, to model catalysis and determine the key descriptive parameters ("materials genes") reflecting the processes that trigger, facilitate, or hinder catalyst performance. We start from a consistent experimental set of "clean data", containing nine vanadium-based oxidation catalysts. These materials were synthesized, fully characterized, and tested according to standardized protocols. By applying the symbolic-regression SISSO approach, we identify correlations between the few most relevant materials properties and their reactivity. This approach highlights the underlying physicochemical processes, and accelerates catalyst design.
Publisher: Wiley
Date: 30-05-2017
DOI: 10.1002/QUA.25407
Publisher: Elsevier BV
Date: 2017
Publisher: The Open Journal
Date: 21-04-2022
DOI: 10.21105/JOSS.04166
Publisher: American Chemical Society (ACS)
Date: 28-05-2021
DOI: 10.26434/CHEMRXIV.14661183
Abstract: In this work, I derive a set of formulas for calculating extrapolation parameters based on the percentage of HF exchange and PT correlation within the functional recipe. I use a set of CBS energies from finite element calculations, calculated with PBE and related functionals, to do so. br / The obtained extrapolation parameters perform better than previous, empirically-derived values. They are shown to be transferrable to non-PBE functionals, and the [2,3]-zeta extrapolations work well in cases with non-covalent character. br /
Publisher: American Chemical Society (ACS)
Date: 10-01-2020
DOI: 10.26434/CHEMRXIV.11555580.V1
Abstract: The Xe···OCS complex is studied using microwave spectroscopy. Nine isotopologues are measured, and a mass-dependent rm(2) structure is presented. The experiments are supported with a wide array of calculations, including CCSD(T), SAPT, as well as double-hybrid DFT. Trends in the structures of six Rg···OCS complexes (He, Ne, Ar, Kr, Xe, and Hg) are investigated, with particular attention to the deformation of the OCS monomer and relativistic effects. The experimental near-equilibrium structure of Xe···OCS can be predicted to within 11 milliangstrom in the Xe···C distance by correlated wavefunction theory.
Publisher: American Chemical Society (ACS)
Date: 11-05-2018
Abstract: In this work, we compare the results obtained with 89 computational methods for predicting noncovalent bond lengths in weakly bound complexes. Evaluations for the performance in noncovalent interaction energies and covalent bond lengths obtained from five other data sets are included. The overall best performing density functional is the ωB97M-V method, achieving balanced results across all three categories. For noncovalent geometries, the best methods include B97M-V, B3LYP-D3(BJ) and DSD-PBEPBE-D3(BJ). The effects of systematic improvement of the density functional approximation and of dispersion corrections are also discussed.
Publisher: American Chemical Society (ACS)
Date: 05-03-2020
DOI: 10.26434/CHEMRXIV.11930031.V1
Abstract: Psi4 is a free and open-source ab initio electronic structure program providing Hartree–Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite efficient thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows method developers also have access to most of Psi4’s core functionality via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSchema data format, facilitating interoperability. A rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCArchive Infrastructure project, make the latest version of Psi4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs.
Publisher: AIP Publishing
Date: 22-11-2021
DOI: 10.1063/5.0059356
Abstract: Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single program. The Quantum Chemistry Common Driver and Databases (QCDB) project provides such capability through an application programming interface (API) that facilitates interoperability across multiple quantum chemistry software packages. In tandem with the Molecular Sciences Software Institute and their Quantum Chemistry Archive ecosystem, the unique functionalities of several CMS programs are integrated, including CFOUR, GAMESS, NWChem, OpenMM, Psi4, Qcore, TeraChem, and Turbomole, to provide common computational functions, i.e., energy, gradient, and Hessian computations as well as molecular properties such as atomic charges and vibrational frequency analysis. Both standard users and power users benefit from adopting these APIs as they lower the language barrier of input styles and enable a standard layout of variables and data. These designs allow end-to-end interoperable programming of complex computations and provide best practices options by default.
Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D1DD00029B
Abstract: Automation of experiments is a key component on the path of digitalization in catalysis and related sciences.
Location: United Kingdom of Great Britain and Northern Ireland
Location: United Kingdom of Great Britain and Northern Ireland
No related grants have been discovered for Peter Kraus.