المؤلفون: Fernando Jiménez-Grávalos (3856699), Dimas Suárez (1658650)

مصطلحات موضوعية: Biophysics, Biochemistry, Plant Biology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, pairwise approximation, charge density, unrelaxed densities, energy decomposition, Charge Penetration Energy, S 66 database, noncovalent complexes, Quantum Chemical Topology Picture, multipole-based potentials, Interacting Quantum Atoms approach, dispersion corrections, interaction, quantum chemical topology, binding energy, binding energies

العلاقة: https://figshare.com/articles/journal_contribution/A_Quantum_Chemical_Topology_Picture_of_Intermolecular_Electrostatic_Interactions_and_Charge_Penetration_Energy/15016494Test

الإتاحة: https://doi.org/10.1021/acs.jctc.1c00263.s001Test

المؤلفون: Anshika Kalra (5721683), Vivek Bagchi (1766467), Patrina Paraskevopoulou (1766458), Purak Das (1766449), Lin Ai (107138), Yiannis Sanakis (1766470), Grigorios Raptopoulos (6843773), Sudip Mohapatra (1902985), Amitava Choudhury (1421443), Zhicheng Sun (295687), Thomas R. Cundari (628766), Pericles Stavropoulos (1766464)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Physiology, Ecology, Computational Biology, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, EPR, electron affinity criterion, KIE, metal-nitrene electrophilicity, turnover-limiting metal-nitrene add., L 4 Co catalyst, Single-crystal X-ray diffraction an., COCF, turnover-limiting transition state, Metal-Mediated Nitrene Transfer, C b atom, London dispersion corrections, DFT calculations, N 3 N, L 4 Co

العلاقة: https://figshare.com/articles/journal_contribution/Is_the_Electrophilicity_of_the_Metal_Nitrene_the_Sole_Predictor_of_Metal-Mediated_Nitrene_Transfer_to_Olefins_Secondary_Contributing_Factors_as_Revealed_by_a_Library_of_High-Spin_Co_II_Reagents/14731649Test

الإتاحة: https://doi.org/10.1021/acs.organomet.1c00267.s001Test

المؤلفون: gloria tabacchi (2630326)

مصطلحات موضوعية: Molecular Physics, Computational Chemistry, Physical Chemistry not elsewhere classified, Quantum Chemistry, Theoretical and Computational Chemistry not elsewhere classified, Atomic and Molecular Physics, correlated wavefunction, coupled cluster, MP2 method, MP2 approach, Double Hybrid Functionals, b2plyp, double hybrid DFT, CCSD calculations, CCSDT, octinoxate, Cinnamates, sunscreens, sunscreen ingredients, uv filter, computational study, modeling and simulation, dispersion interactions, dispersion corrections, empirical dispersion, density functional theory

العلاقة: https://figshare.com/articles/journal_contribution/A_post-HF_approach_to_the_sunscreen_octyl_methoxycinnamate/14448009Test

الإتاحة: https://doi.org/10.6084/m9.figshare.14448009.v1Test

المؤلفون: Nisha Mehta (7953788), Thomas Fellowes (10682073), Jonathan M. White (1366602), Lars Goerigk (1366260)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Neuroscience, Mental Health, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, density-driven errors, SOS 0-PBE revDSD-PBEP 86-D, dispersion-corrected DFT methods, ω B 97M PW 6B, MP 2 approach, CHAL 336 benchmark, CB interactions, DFT benchmark study, π- hole interactions, 3LYP, Quantum-Chemical Methods Describe C., London dispersion corrections, dispersion-uncorrected DFT methods, 2NCPLYP, chalcogen

العلاقة: https://figshare.com/articles/journal_contribution/CHAL336_Benchmark_Set_How_Well_Do_Quantum-Chemical_Methods_Describe_Chalcogen-Bonding_Interactions_/14461920Test

الإتاحة: https://doi.org/10.1021/acs.jctc.1c00006.s001Test

المؤلفون: O. Palumbo (1423594), F. Trequattrini (1423600), A. Cimini (10189143), A. Tsurumaki (10189146), M. A. Navarra (10189149), A. Paolone (1423585)

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Cancer, Virology, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, temperature dependence, side chain, enthalpy differences, spectroscopy measurements, Li salt, cis conformer, PYR 13, trans conformer, occurrence, PYR 14, C atom, dispersion corrections, TFSI, interaction, anion conformer distribution, ab initio calculation, FSI, phase transitions, IR range, ether-functionalized samples, cation, O atom

العلاقة: https://figshare.com/articles/journal_contribution/Inter-_and_Intramolecular_Interactions_in_Ether-Functionalized_Ionic_Liquids/14106462Test

الإتاحة: https://doi.org/10.1021/acs.jpcb.0c11429.s001Test

المؤلفون: John Radly M Sevilla, Darwin B Putungan

المصدر: Materials Research Express, Vol 8, Iss 8, p 085601 (2021)

مصطلحات موضوعية: Graphene, hexagonal boron nitride, van der Waals heterostructure, dispersion corrections, Materials of engineering and construction. Mechanics of materials, TA401-492, Chemical technology, TP1-1185

العلاقة: https://doi.org/10.1088/2053-1591/ac187dTest; https://doaj.org/toc/2053-1591Test; https://doaj.org/article/4801dc6a0d3e4163a58241389d044e1cTest

الإتاحة: https://doi.org/10.1088/2053-1591/ac187dTest
https://doaj.org/article/4801dc6a0d3e4163a58241389d044e1cTest

المؤلفون: Obligacion, Joseph Kyle A., Putungan, Darwin Barayang

المصدر: Journal Article

مصطلحات موضوعية: 2D van der Waals heterostructures, density functional theory, dispersion corrections, energy conversion and storage

العلاقة: https://www.ukdr.uplb.edu.ph/journal-articles/277Test; https://iopscience.iop.org/article/10.1088/2053-1591/aba70a/metaTest

الإتاحة: https://www.ukdr.uplb.edu.ph/journal-articles/277Test

المؤلفون: Joseph Kyle A Obligacion, Darwin Barayang Putungan

المصدر: Materials Research Express, Vol 7, Iss 7, p 075506 (2020)

مصطلحات موضوعية: energy conversion and storage, density functional theory, 2D van der Waals heterostructures, dispersion corrections, Materials of engineering and construction. Mechanics of materials, TA401-492, Chemical technology, TP1-1185

العلاقة: https://doi.org/10.1088/2053-1591/aba70aTest; https://doaj.org/toc/2053-1591Test; https://doaj.org/article/be15af008e8944b98bd7d7bdf1d66edeTest

الإتاحة: https://doi.org/10.1088/2053-1591/aba70aTest
https://doaj.org/article/be15af008e8944b98bd7d7bdf1d66edeTest

المؤلفون: Edward N. Brothers, Ashfaq A. Bengali, Giovanni Scalmani, Benjamin G. Janesko, Pragya Verma, Donald G. Truhlar, Michael J. Frisch

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Neuroscience, Mental Health, Chemical Sciences not elsewhere classified, contains nonlocal rung, recent density functional, present work continues, optional dispersion corrections, density functional theory, 2 , ligand dissociation enthalpies, added dispersion corrections, dispersion corrections, recent work, bond dissociation, predictive ability, phase enthalpies, good performance, good agreement, experimental solution, excellent performance, compared solution, chemical applications, analysis presented, also find, 5 correlation

العلاقة: https://figshare.com/articles/dataset/Comparing_Density_Functional_Theory_Metal_Ligand_Bond_Dissociation_Enthalpies_with_Experimental_Solution-Phase_Enthalpies_of_Activation_for_Bond_Dissociation/24530526Test

الإتاحة: https://doi.org/10.1021/acs.jpca.3c04838.s001Test
https://figshare.com/articles/dataset/Comparing_Density_Functional_Theory_Metal_Ligand_Bond_Dissociation_Enthalpies_with_Experimental_Solution-Phase_Enthalpies_of_Activation_for_Bond_Dissociation/24530526Test

المؤلفون: Kacper Druzbicki (10188017), Rasmus Laven (10188603), Jeff Armstrong (7480377), Lorenzo Malavasi (10188609), Felix Fernandez-Alonso (7098986), Maths Karlsson (10188611)

مصطلحات موضوعية: Crystallography, Hybrid Organic-Inorganic Materials, Optical Materials, Organometallic Compounds, Computational Chemistry and Modeling, Spectroscopy (Organomet.), Theory - Organometallic, Photovoltaics, Physical and Chemical Properties, Spectroscopy (Physical Chem.), Structure, Thermodynamics (Physical Chem.), Materials Chemistry, Organometal Halide Perovskites, Inelastic Neutron Scattering Spectroscopy, Terahertz Spectroscopy Exploring Dynamics, MAPI, FAPI, Formamidinium Lead Iodide Perovskites, Methylammonium Lead Iodide, Ab Initio Modelling, CASTEP, CP2K, Solid-State DFT, VdW Interactions, Dispersion Corrections, Harmonic Lattice Dynamics, Lattice Dynamics, Phonon Calculations, Phonons

العلاقة: https://figshare.com/articles/preprint/Cation_Dynamics_and_Structural_Stabilization_in_Formamidinium_Lead_Iodide_Perovskites/14113427Test

الإتاحة: https://doi.org/10.26434/chemrxiv.14113427.v1Test