المؤلفون: Lehtola, Susi

المساهمون: University of Helsinki, Department of Chemistry

مصطلحات موضوعية: Consistent basis-sets, Generalized gradient approximation, Improved accuracy, Broad accuracy, State, Convergence, Chemistry, Energy, Thermochemistry, Molecules, 116 Chemical sciences

وصف الملف: application/pdf

العلاقة: Lehtola , S 2023 , ' Meta-GGA Density Functional Calculations on Atoms with Spherically Symmetric Densities in the Finite Element Formalism ' , Journal of Chemical Theory and Computation , vol. 19 , no. 9 , pp. 2502-2517 . https://doi.org/10.1021/acs.jctc.3c00183Test; ORCID: /0000-0001-6296-8103/work/155091056; 926d22ac-b18a-4de7-95ca-470a0a287105; http://hdl.handle.net/10138/572752Test; 000979637000001

الإتاحة: https://doi.org/10.1021/acs.jctc.3c00183Test
http://hdl.handle.net/10138/572752Test

المؤلفون: Kennet J. Rueda Espinosa, Alexei A. Kananenka, Alexander A. Rusakov

مصطلحات موضوعية: Biophysics, Medicine, Biotechnology, Computational Biology, Space Science, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, sup >–, standard ” ccsd, radial distribution functions, promising medical applications, molecular dynamics simulations, complex molecular systems, accurate force fields, accurate force field, basis set error, strong relativistic effects, consistent basis sets, scale computational models, even superheavy elements, new basis sets, basis sets, scale models, new infrastructure, relativistic dft, “ gold, work establishes, systematic development

العلاقة: https://figshare.com/articles/journal_contribution/Novel_Computational_Chemistry_Infrastructure_for_Simulating_Astatide_in_Water_From_Basis_Sets_to_Force_Fields_Using_Particle_Swarm_Optimization/24492360Test

الإتاحة: https://doi.org/10.1021/acs.jctc.3c00826.s002Test
https://figshare.com/articles/journal_contribution/Novel_Computational_Chemistry_Infrastructure_for_Simulating_Astatide_in_Water_From_Basis_Sets_to_Force_Fields_Using_Particle_Swarm_Optimization/24492360Test

المؤلفون: Carrie Salmon, Yuan Xue, Valentin Gogonea

مصطلحات موضوعية: Biophysics, Physiology, Inorganic Chemistry, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, sup >–, results also indicate, reaction proceeds via, quantum mechanical calculations, lying stable intermediates, consistent basis sets, 1 path proposed, typical chlorophosphazene reaction, potential energy surface, n , 5 , 3 , p  nh, unsubstituted chlorophosphazene cl, chlorophosphazene polymers, energy barrier, shortest yet, mp2 hamiltonian, mapped using, im ), illusive monomer, fully characterized, dunning ’, 100 years

العلاقة: https://figshare.com/articles/journal_contribution/Formation_Mechanism_of_the_Unsubstituted_Chlorophosphazene_Cl_sub_3_sub_P_NH_A_Theoretical_Study_via_Quantum_Mechanical_Calculations/24574658Test

الإتاحة: https://doi.org/10.1021/acs.inorgchem.3c01739.s001Test
https://figshare.com/articles/journal_contribution/Formation_Mechanism_of_the_Unsubstituted_Chlorophosphazene_Cl_sub_3_sub_P_NH_A_Theoretical_Study_via_Quantum_Mechanical_Calculations/24574658Test

المؤلفون: Justin Villard, Martin P. Bircher, Ursula Rothlisberger

مصطلحات موضوعية: Biophysics, Physiology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, general good agreement, expedient wave function, 12 )− 4, weakly bonded systems, 20 dimer systems, complete basis set, quantum chemical calculations, innate issues related, extrapolate total energies, covalent interaction energies, considering electron correlation, pvxz basis sets, dtq5 data points, bsse ), especially, consistent basis sets, aug -) cc, pvxz bases provides, extrapolated cbs estimates, basis sets, correlation energies, consistent bases, large systems, pv5z basis, specificities related

العلاقة: https://figshare.com/articles/journal_contribution/Plane_Waves_Versus_Correlation-Consistent_Basis_Sets_A_Comparison_of_MP2_Non-Covalent_Interaction_Energies_in_the_Complete_Basis_Set_Limit/24728891Test

الإتاحة: https://doi.org/10.1021/acs.jctc.3c00952.s001Test
https://figshare.com/articles/journal_contribution/Plane_Waves_Versus_Correlation-Consistent_Basis_Sets_A_Comparison_of_MP2_Non-Covalent_Interaction_Energies_in_the_Complete_Basis_Set_Limit/24728891Test

المساهمون: Pittner, Jiří [Academy of Sciences of the Czech Republic, Prague (Czech Republic)]

المصدر: Journal of Chemical Physics; 145; 16

وصف الملف: Medium: ED; Size: Article No. 164106

الوصول الحر: http://www.osti.gov/scitech/servlets/purl/1339817Test

المؤلفون: Ortega Álvarez, Pablo, Gil-Guerrero, Sara, Veselinova Marinova, Anzhela, Zanchet, A., González Sánchez, Lola, García Jambrina, Pablo, Sanz-Sanz, Cristina

مصطلحات موضوعية: Triplet state, Full configuration interaction, Density functional theory, Configuration interaction, Correlation-consistent basis sets, Minimum energy path problem, Potential energy surfaces, Potential energy barrier

وصف الملف: application/pdf

العلاقة: https://doi.org/10.1063/5.0046906Test; Spanish Ministry of Science and Innovation: FIS2017-83473-C2-P; Spanish Ministry of Science and Innovation: PID2019-107115GB-C21; Spanish Ministry of Science and Innovation: PGC2018-096444-B-I00; Junta de Castilla y León and European Social Fund: Grant No. EDU/601/2020; Fundación Salamanca City of Culture and Knowledge (program for attracting scientific talent to Salamanca); http://hdl.handle.net/10366/146764Test

الإتاحة: https://doi.org/10.1063/5.0046906Test
http://hdl.handle.net/10366/146764Test

المؤلفون: Lehtola, Susi

المساهمون: Department, Staff Services

مصطلحات موضوعية: ACCURATE, ATOMS, CONSISTENT BASIS-SETS, CORRELATION-ENERGY, FINITE-DIFFERENCE, GENERALIZED GRADIENT APPROXIMATION, Hartree-Fock, P-VERSION, PROGRAM, SELF-INTERACTION CORRECTION, SLATER CALCULATIONS, density functional, diatomic molecule, finite element, partial-wave expansion, 116 Chemical sciences, 114 Physical sciences

وصف الملف: application/pdf

العلاقة: Lehtola , S 2019 , ' Fully numerical Hartree-Fock and density functional calculations. II. Diatomic molecules ' , International Journal of Quantum Chemistry , vol. 119 , no. 19 , 25944 . https://doi.org/10.1002/qua.25944Test; ArXiv: http://arxiv.org/abs/1810.11653v4Test; ORCID: /0000-0001-6296-8103/work/61898982; b78e5981-627c-4b55-9def-389c9a1ae084; http://hdl.handle.net/10138/311126Test; 000481901600005

الإتاحة: https://doi.org/10.1002/qua.25944Test
http://hdl.handle.net/10138/311126Test

المؤلفون: Neale, Samuel, Pantazis, Dimitrios A., Macgregor, Stuart A.

المصدر: DALTON TRANSACTIONS ; ISSN: 1477-9226 ; ISSN: 1477-9234

مصطلحات موضوعية: Chemistry, Inorganic Chemistry, TRANSITION-METAL-COMPLEXES, C-H ACTIVATION, CORRELATED MOLECULAR CALCULATIONS, ELECTRON CORRELATION METHODS, CONSISTENT BASIS-SETS, GAUSSIAN-BASIS SETS, MECHANISTIC INSIGHTS, DENSITY FUNCTIONALS, PERTURBATION-THEORY, CORRELATION-ENERGY

وصف الملف: application/pdf

العلاقة: https://biblio.ugent.be/publication/8661064Test; http://hdl.handle.net/1854/LU-8661064Test; http://dx.doi.org/10.1039/d0dt00993hTest; https://biblio.ugent.be/publication/8661064/file/8666864Test

الإتاحة: https://doi.org/10.1039/d0dt00993hTest
https://biblio.ugent.be/publication/8661064Test
http://hdl.handle.net/1854/LU-8661064Test
https://biblio.ugent.be/publication/8661064/file/8666864Test

المؤلفون: Zhou, W, Ge, L, Cooper, GA, Crane, SW, Evans, MH, Ashfold, MNR, Vallance, C

المصدر: Journal of Chemical Physics , 153 (18) , Article 184201. (2020)

مصطلحات موضوعية: MATLAB, Electronic structure methods, Correlation-consistent basis sets, Electrostatics, Computer simulation, Molecular structure, Laser applications, Chemical dynamics, Gas phase, Velocity map imaging

وصف الملف: text

العلاقة: https://discovery.ucl.ac.uk/id/eprint/10171450/7/Cooper_ZhouEtAl_CEISimulations_final%5B1%5D.pdfTest; https://discovery.ucl.ac.uk/id/eprint/10171450Test/

الإتاحة: https://discovery.ucl.ac.uk/id/eprint/10171450/7/Cooper_ZhouEtAl_CEISimulations_final%5B1%5D.pdfTest
https://discovery.ucl.ac.uk/id/eprint/10171450Test/

المؤلفون: Sibaev, Marat, Crittenden, Deborah

مصطلحات موضوعية: Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, GAUSSIAN-BASIS SETS, CORRELATED MOLECULAR CALCULATIONS, RELATIVISTIC EFFECTIVE POTENTIALS, DENSITY-FUNCTIONAL THEORY, CONSISTENT BASIS-SETS, SPIN-ORBIT OPERATORS, ZERO-POINT ENERGIES, SCALE FACTORS, FORCE-FIELDS, NONCOVALENT INTERACTIONS, 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics, 0306 Physical Chemistry (incl. Structural), 0307 Theoretical and Computational Chemistry, Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry, Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistry, Fields of Research::34 - Chemical sciences::3401 - Analytical chemistry::340101 - Analytical spectrometry

وصف الملف: application/pdf

العلاقة: Sibaev M, Crittenden DL (2015). Quadratic Corrections to Harmonic Vibrational Frequencies Outperform Linear Models. The Journal of Physical Chemistry A. 119(52). 13107-13112.; https://hdl.handle.net/10092/105269Test; http://doi.org/10.1021/acs.jpca.5b11386Test

الإتاحة: https://doi.org/10.1021/acs.jpca.5b11386Test
https://hdl.handle.net/10092/105269Test