المؤلفون: Rosi M., Balucani N., Casavecchia P., Mancini L., Pannacci G., Vanuzzo G.

المساهمون: Rosi, M., Balucani, N., Casavecchia, P., Mancini, L., Pannacci, G., Vanuzzo, G.

مصطلحات موضوعية: Complete basis set limit, Computational chemistry, Coupled Clusted calculations, Density Functional, Potential energy surface, Theory methods

Relation: info:eu-repo/semantics/altIdentifier/isbn/9783031652721; info:eu-repo/semantics/altIdentifier/isbn/9783031652738; info:eu-repo/semantics/altIdentifier/wos/WOS:001321407100005; ispartofbook:Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); volume:14818; firstpage:71; lastpage:83; numberofpages:13; serie:LECTURE NOTES IN COMPUTER SCIENCE; https://hdl.handle.net/11391/1586766

الاتاحة: https://hdl.handle.net/11391/1586766
https://doi.org/10.1007/978-3-031-65273-8_5

المؤلفون: Perkins, Morgan A., Tschumper, Gregory S.

المصدر: Chemistry Faculty Research & Creative Works

مصطلحات موضوعية: CCSD(T), Complete basis set limit, Dissociation energy, Halogen bonding, Harmonic vibrational frequencies, Hydrogen bonding, Chemistry

Relation: https://scholarsmine.mst.edu/chem_facwork/3835; https://doi.org/10.1016/j.chemphys.2023.111843

الاتاحة: https://scholarsmine.mst.edu/chem_facwork/3835
https://doi.org/10.1016/j.chemphys.2023.111843

المؤلفون: Wallace, Andrew James, Crittenden, Deborah

مصطلحات موضوعية: Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, GAUSSIAN-BASIS SETS, MOLECULAR ELECTRONIC WAVEFUNCTIONS, CLUSTER DOUBLES MODEL, CONSISTENT BASIS-SETS, HARTREE-FOCK LIMIT, CONFIGURATION-INTERACTION, WAVE-FUNCTIONS, NONDYNAMIC CORRELATION, EXPANSIONS, ELEMENTS, dynamic, complete basis set limit, polarisation, split-valence, 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

وصف الملف: application/pdf

Relation: Wallace AJ, Crittenden DL (2014). Optimal Composition of Atomic Orbital Basis Sets for Recovering Static Correlation Energies. Journal of Physical Chemistry A. 118(11). 2138-2148.; https://hdl.handle.net/10092/105275; http://doi.org/10.1021/jp500686m

الاتاحة: https://hdl.handle.net/10092/105275
https://doi.org/10.1021/jp500686m

المؤلفون: Hiromi Nakai, Junji Seino, Ryo Fujisawa, Takeshi Yoshikawa, Takuro Nudejima, Yasuhiro Ikabata, 中井 浩巳, 五十幡 康弘, 吉川 武司, 橳嶋 拓朗, 清野 淳司, 藤澤 遼

المصدر: Proceedings of the Symposium on Chemoinformatics. 2019, :1

المؤلفون: Duke, Brian J., Havenith, Remco W. A.

المصدر: Duke , B J & Havenith , R W A 2016 , ' Implications of the complete basis set limit in valence bond theory : a case study of molecular hydrogen ' , Theoretical Chemistry Accounts , vol. 135 , no. 3 , 82 , pp. 1-13 . https://doi.org/10.1007/s00214-016-1831-y

مصطلحات موضوعية: Valence bond theory, Complete basis set limit, Hydrogen molecule, Breathing orbitals, Strictly localised orbitals, Overlap enhanced (delocal) orbitals, 3RD-ORDER OPTICAL NONLINEARITY, WALL CARBON NANOTUBES, SINGLE-WALL, AB-INITIO, STATIC POLARIZABILITIES, SYSTEMS, POLARIZATION, EXCHANGE

وصف الملف: application/pdf

الاتاحة: https://hdl.handle.net/11370/491444cf-5b86-4e59-83a2-cd2e494eac02
https://research.rug.nl/en/publications/491444cf-5b86-4e59-83a2-cd2e494eac02
https://doi.org/10.1007/s00214-016-1831-y
https://pure.rug.nl/ws/files/49612794/Implications_of_the_complete_basis_set_limit.pdf

المؤلفون: TASINATO, Nicola, Turchetto, Arianna, Stoppa, Paolo, Charmet, Andrea Pietropolli, Giorgianni, Santi

المساهمون: Tasinato, Nicola, Turchetto, Arianna, Stoppa, Paolo, Charmet, Andrea Pietropolli, Giorgianni, Santi

مصطلحات موضوعية: Bin, Biological system, Density functional theory, Dimer, Global warming, Hydrogen bond, Laser spectroscopy, Monomer, Numerical method, Potential energy, Quantum chemistry, Remote sensing, Van der Waals forces Atmospheric pollutant, Broadening coefficient, Complete basis set limit, Concentration profile, Mean absolute deviation, Non-covalent interaction, Tunable diode laser spectroscopy, Vibrational transitions, Settore CHIM/12 - Chimica dell'Ambiente e dei Beni Culturali

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000352646300029; volume:142; issue:13; firstpage:134310; journal:THE JOURNAL OF CHEMICAL PHYSICS; http://hdl.handle.net/11384/66170; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84957907148

الاتاحة: http://hdl.handle.net/11384/66170
https://doi.org/10.1063/1.4916911
http://aip.scitation.org/doi/10.1063/1.4916911

المؤلفون: Buczek, Aneta, Kupka, Teobald, Broda, Małgorzata A.

المساهمون: Faculty of Chemistry, University of Opole

المصدر: ISSN: 1610-2940.

مصطلحات موضوعية: Harmonic, Anharmonic, Complete basis set limit, IR and Raman theoretical spectra

Relation: hal-00651660; https://hal.archives-ouvertes.fr/hal-00651660; https://hal.archives-ouvertes.fr/hal-00651660/document; https://hal.archives-ouvertes.fr/hal-00651660/file/PEER_stage2_10.1007%252Fs00894-010-0913-3.pdf

الاتاحة: https://hal.archives-ouvertes.fr/hal-00651660
https://hal.archives-ouvertes.fr/hal-00651660/document
https://hal.archives-ouvertes.fr/hal-00651660/file/PEER_stage2_10.1007%252Fs00894-010-0913-3.pdf
https://doi.org/10.1007/s00894-010-0913-3

المؤلفون: Yang, Dongzheng, Zuo, Junxiang, Huang, Jing, Hu, Xixi, Dawes, Richard, Xie, Daiqian, Guo, Hhua

المصدر: Chemistry Faculty Research & Creative Works

مصطلحات موضوعية: Binary alloys, Mean square error, Molecular physics, Numerical methods, Potential energy, Potential energy surfaces, Quantum chemistry, Reaction intermediates, Rubidium alloys, Complete basis set limit, Coupled-cluster singles, Effective core potential, Global potential energy surfaces, High-fidelity, Invariant polynomials, Rice-ramsperger-kassel-marcus, Root mean square errors, Potassium alloys, ab initio calculation, article, isomerization, nonhuman, rice, Chemistry

Relation: https://scholarsmine.mst.edu/chem_facwork/3022; https://doi.org/10.1021/acs.jpclett.0c00518

الاتاحة: https://scholarsmine.mst.edu/chem_facwork/3022
https://doi.org/10.1021/acs.jpclett.0c00518

المؤلفون: Hiromi Nakai, Junji Seino, Masaki Okoshi, 中井 浩巳, 大越 昌樹, 清野 淳司

المصدر: Proceedings of the Symposium on Chemoinformatics. 2015, :24

المؤلفون: Stephan P. A. Sauer, Teobald Kupka, Aneta Buczek, Rasmus Faber

المصدر: Molecular Physics. 115:144-160

مصطلحات موضوعية: water, Biophysics, Zero-point energy, zero-point vibrational correction, Monotonic function, 010402 general chemistry, 01 natural sciences, Quantum mechanics, 0103 physical sciences, Physics::Atomic and Molecular Clusters, CCSD(T), Limit (mathematics), complete basis set limit, Physics::Chemical Physics, Physical and Theoretical Chemistry, Molecular Biology, Basis set, Physics, 010304 chemical physics, Basis (linear algebra), Condensed Matter Physics, NMR shielding constant, 0104 chemical sciences, Coupled cluster, Density functional theory, Perturbation theory (quantum mechanics)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9bd7f3a4c2ea4c1f81b2c4082d31344e
https://doi.org/10.1080/00268976.2016.1210831

المؤلفون: Brian J. Duke, Remco W. A. Havenith

المساهمون: Theoretical Chemistry

المصدر: THEORETICAL CHEMISTRY ACCOUNTS
Theoretical Chemistry Accounts, 135(3):82, 1-13. SPRINGER

مصطلحات موضوعية: Overlap enhanced (delocal) orbitals, POLARIZATION, Hydrogen molecule, Orbital hybridisation, 010402 general chemistry, 01 natural sciences, STO-nG basis sets, Theoretical physics, STATIC POLARIZABILITIES, SINGLE-WALL, SYSTEMS, Valence bond theory, 0103 physical sciences, 3RD-ORDER OPTICAL NONLINEARITY, Physical and Theoretical Chemistry, EXCHANGE, Strictly localised orbitals, Basis set, AB-INITIO, 010304 chemical physics, Chemistry, Breathing orbitals, Molecular orbital theory, Complete basis set limit, WALL CARBON NANOTUBES, 0104 chemical sciences, (delocal) orbitals, Modern valence bond theory, Linear combination of atomic orbitals, Atomic physics, Overlap enhanced, Generalized valence bond

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac9da753e8f68ebd24cc40425f5d4d18
https://research.rug.nl/en/publications/491444cf-5b86-4e59-83a2-cd2e494eac02

المؤلفون: Rhyman, Lydia, Somanah, Radhakrishna, Toorabally, Najaah, Alswaidan, Ibrahim A., Elzagheid, Mohamed I., Uahengo, Veikko, Ramasami, Ponnadurai, Parlak, Cemal

مصطلحات موضوعية: Astronomy, Interstellar medium, Spectroscopic parameters, Fluorine doped carbon clusters, Complete basis set limit

Relation: Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; Journal of Fluorine Chemistry; https://hdl.handle.net/11454/31894; https://doi.org/10.1016/j.jfluchem.2017.06.008; 200; 96; 101

الاتاحة: https://hdl.handle.net/11454/31894
https://doi.org/10.1016/j.jfluchem.2017.06.008

المؤلفون: Powell, Andrew D., Dattani, Nikesh S., Spada, Rene F. K., Machado, Francisco B. C., Lischka, Hans, Dawes, Richard

المصدر: Chemistry Faculty Research & Creative Works

مصطلحات موضوعية: Association Reactions, Electronic Structure, Ozone, Potential Energy, Quantum Chemistry, Reaction Kinetics, Spectroscopic Analysis, Statistical Mechanics, Temperature Distribution, Complete Basis Set Limit, Density Matrix Renormalization Group, Electronic Structure Theory, Fixed Node Diffusion Monte Carlo, Full Configuration Interaction, Multi Reference Configuration Interactions, Oxygen Isotope Exchange, Spectroscopic Studies, Monte Carlo Methods, Chemistry

وصف الملف: application/pdf

Relation: https://scholarsmine.mst.edu/chem_facwork/2869; https://scholarsmine.mst.edu/context/chem_facwork/article/3872/viewcontent/uc.pdf

الاتاحة: https://scholarsmine.mst.edu/chem_facwork/2869
https://doi.org/10.1063/1.4990673
https://scholarsmine.mst.edu/context/chem_facwork/article/3872/viewcontent/uc.pdf

المؤلفون: Van Dornshuld, Eric, Tschumper, Gregory S.

المصدر: Chemistry Faculty Research & Creative Works

مصطلحات موضوعية: benchmark interaction energy, CCSD(T) complete basis set limit, dispersion interactions, noncovalent interactions, symmetry-adapted perturbation theory, Chemistry

وصف الملف: application/pdf

Relation: https://scholarsmine.mst.edu/chem_facwork/3869; https://scholarsmine.mst.edu/context/chem_facwork/article/4872/viewcontent/Characterization_of_the_Potential_Energy_Surfaces_of_Two_Small_But_Challenging_Noncovalent_Dimers___P2_2_and__PCCP_2.pdf

الاتاحة: https://scholarsmine.mst.edu/chem_facwork/3869
https://doi.org/10.1002/jcc.23522
https://scholarsmine.mst.edu/context/chem_facwork/article/4872/viewcontent/Characterization_of_the_Potential_Energy_Surfaces_of_Two_Small_But_Challenging_Noncovalent_Dimers___P2_2_and__PCCP_2.pdf

المؤلفون: Jasper, Ahern W., Dawes, Richard

المصدر: Chemistry Faculty Research & Creative Works

مصطلحات موضوعية: Analytic representation, Complete basis set limit, Electronic structure theory, Interpolated moving least-squares, Multi reference configuration interactions, Statistical distribution, Surface fitting method, Trajectory calculations, Carbon dioxide, Electronic structure, Molecular dynamics, Reaction kinetics, Chemistry

Relation: https://scholarsmine.mst.edu/chem_facwork/2332; https://doi.org/10.1063/1.4825204

الاتاحة: https://scholarsmine.mst.edu/chem_facwork/2332
https://doi.org/10.1063/1.4825204

المؤلفون: Ueno, Leonardo T., Lopes, Cinara, Malaspina, Thaciana UNIFESP, Roberto-Neto, Orlando, Canuto, Sylvio, Machado, Francisco B. C.

المساهمون: Universidade de São Paulo (USP), Universidade Federal de Uberlândia (UFU), Inst Tecnol Aeronaut, Universidade Federal de São Paulo (UNIFESP), Inst Estudos Avancados

مصطلحات موضوعية: Molecular clusters, Semiconductor clusters, Ab initio calculations, Geometrical and spectroscopic, characterization, Complete basis set limit

وصف الملف: 23-27

Relation: Chemical Physics; http://dx.doi.org/10.1016/j.chemphys.2011.06.004; Chemical Physics. Amsterdam: Elsevier B.V., v. 399, p. 23-27, 2012.; http://repositorio.unifesp.br/handle/11600/34888; WOS:000304196100004

الاتاحة: http://repositorio.unifesp.br/handle/11600/34888
https://doi.org/10.1016/j.chemphys.2011.06.004

المؤلفون: Temelso, Berhane, Archer, Kaye A, Shields, George C.

المصدر: Faculty Journal Articles

مصطلحات موضوعية: water clusters, MP2, RI-MP2, CBS, complete basis set limit, electron correlation, CCSD(T), anharmonicity, anharmonic, free energies, frequency scaling factors, harmonic approximation, harmonic frequencies, simple perturbation theory, ab initio electronic structure theory, thermodynamics, thermal corrections, zero-point vibrational energy, enthalpy, entropy, Environmental Chemistry, Other Chemistry, Physical Chemistry

وصف الملف: application/pdf

Relation: https://digitalcommons.bucknell.edu/fac_journ/90

الاتاحة: https://digitalcommons.bucknell.edu/fac_journ/90

المؤلفون: Li, Anyang, Xie, Daiqian, Dawes, Richard, Jasper, Ahren W., Ma, Jianyi, Guo, Hua

المصدر: Chemistry Faculty Research & Creative Works

مصطلحات موضوعية: Ab initio, Ab initio study, Basis sets, Complete basis set limit, Global potential energy surfaces, Moving least squares, Multi reference configuration interactions, Reaction dynamics, Vibrational energy levels, Vibrational features, Wave-packet method, Potential energy, Potential energy surfaces, Quantum chemistry, Sulfur compounds, Excited states, Chemistry

Relation: https://scholarsmine.mst.edu/chem_facwork/383; https://doi.org/10.1063/1.3490642

الاتاحة: https://scholarsmine.mst.edu/chem_facwork/383
https://doi.org/10.1063/1.3490642

المؤلفون: Dawes, Richard, Jasper, Ahren W., Tao, Chong, Richmond, Craig, Mukarakate, Calvin, Kable, Scott H., Reid, Scott A.

المصدر: Chemistry Faculty Research & Creative Works

مصطلحات موضوعية: Clusters, Complete basis set limit, Davidson, Electronic wave functions, Energy dependent, Energy level, Experimental spectroscopy, Multiconfigurational self-consistent fields, Multireference configuration-interaction calculations, Optical-optical double resonance, Quantum mechanical, Reference state, Vibrational energies, Band structure, Electronic states, Excited states, Ground state, Quantum chemistry, Simulated annealing, Sulfur compounds, Potential energy surfaces, Dynamics, Chemistry

Relation: https://scholarsmine.mst.edu/chem_facwork/382; https://doi.org/10.1021/jz900380a

الاتاحة: https://scholarsmine.mst.edu/chem_facwork/382
https://doi.org/10.1021/jz900380a

المؤلفون: Elsohly, Adel M., Tschumper, Gregory S.

المصدر: Chemistry Faculty Research & Creative Works

مصطلحات موضوعية: Complete basis set limit, Correlation consistent basis sets, Hydrogen bonding, Noncovalent interactions, Polarization consistent basis sets, Chemistry

وصف الملف: application/pdf

Relation: https://scholarsmine.mst.edu/chem_facwork/3887; https://scholarsmine.mst.edu/context/chem_facwork/article/4890/viewcontent/Comparison_of_Polarization_Consistent_and_Correlation_Consistent_Basis_Sets_for_Noncovalent_Interactions.pdf

الاتاحة: https://scholarsmine.mst.edu/chem_facwork/3887
https://doi.org/10.1002/qua.21876
https://scholarsmine.mst.edu/context/chem_facwork/article/4890/viewcontent/Comparison_of_Polarization_Consistent_and_Correlation_Consistent_Basis_Sets_for_Noncovalent_Interactions.pdf