المؤلفون: Davide Moscato, Giacomo Mandelli, Mattia Bondanza, Filippo Lipparini, Riccardo Conte, Benedetta Mennucci, Michele Ceotto

مصطلحات موضوعية: Biophysics, Medicine, Genetics, Molecular Biology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, reciprocal polarization effects, point energy effects, frequency red shift, computationally affordable descriptions, thymidyne upon solvation, water solvent exert, vibrational spectroscopy calculations, vibrational spectroscopy, solvation process, work provides, quantum mechanics, nuclear zero, nuclear problems, molecular environment, mainly due, liquid water, incorporating high, condensed phase, c , atomistic detail

Relation: https://figshare.com/articles/journal_contribution/Unraveling_Water_Solvation_Effects_with_Quantum_Mechanics_Molecular_Mechanics_Semiclassical_Vibrational_Spectroscopy_The_Case_of_Thymidine/25393018

الاتاحة: https://doi.org/10.1021/jacs.3c12700.s001

المؤلفون: José Aarón Rodríguez-Jiménez, Abel Carreras, David Casanova

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Space Science, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, wave function theory, wave function approximations, wave function ansatzes, separation parameter ν, rasci wave function, findings collectively highlight, fast electrons within, computationally affordable strategy, challenging chemical systems, homogeneous electron gas, termed wft -<, novel hybrid approach, occupation correlation energy, correlation energy, wft -<, novel criterion, electron density, correlation functional, wft approach, small occupation, orbital space, natural orbitals

Relation: https://figshare.com/articles/journal_contribution/Small-Occupation_Density_Functional_Correlation_Energy_Correction_to_Wave_Function_Approximations/25008957

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01067.s001
https://figshare.com/articles/journal_contribution/Small-Occupation_Density_Functional_Correlation_Energy_Correction_to_Wave_Function_Approximations/25008957

المؤلفون: Fabio Gabas (1976041), Riccardo Conte (1373322), Michele Ceotto (1373325)

مصطلحات موضوعية: Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, recently developed divide, quantum vibrational spectroscopy, perform spectroscopy simulations, experimental evidence concerning, consideration quantum effects, explicitly solvated thymidine, well reproduced, two solvents, thymidine nucleoside, semiclassical approximation, n <, limited accuracy, different behavior, conquer approach, computationally affordable, >- dimethylformamide, 2476 atoms

Relation: https://figshare.com/articles/journal_contribution/Quantum_Vibrational_Spectroscopy_of_Explicitly_Solvated_Thymidine_in_Semiclassical_Approximation/19114330

الاتاحة: https://doi.org/10.1021/acs.jpclett.1c04087.s002

المؤلفون: Fabio Gabas (1976041), Riccardo Conte (1373322), Michele Ceotto (1373325)

مصطلحات موضوعية: Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, recently developed divide, quantum vibrational spectroscopy, perform spectroscopy simulations, experimental evidence concerning, consideration quantum effects, explicitly solvated thymidine, well reproduced, two solvents, thymidine nucleoside, semiclassical approximation, n <, limited accuracy, different behavior, conquer approach, computationally affordable, >- dimethylformamide, 2476 atoms

Relation: https://figshare.com/articles/journal_contribution/Quantum_Vibrational_Spectroscopy_of_Explicitly_Solvated_Thymidine_in_Semiclassical_Approximation/19114327

الاتاحة: https://doi.org/10.1021/acs.jpclett.1c04087.s001

المؤلفون: Betül Ermiş (11634864), Emel Ekinci (11634867), Uğur Bozkaya (1619857)

مصطلحات موضوعية: Biophysics, 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, pv5z basis set, also reasonably accurate, three test sets, analytic gradient computation, vertical electron affinities, experimental electron affinities, enables direct computations, method accurate computation, ekt approach based, electron affinities, electron integrals, shell molecules, perturbative triples, o33 sets, motion approaches, ionic species, huge advantage, first time, ekt method, ea computations, computationally affordable, common approaches

Relation: https://figshare.com/articles/journal_contribution/State-Of-The-Art_Computations_of_Vertical_Electron_Affinities_with_the_Extended_Koopmans_Theorem_Integrated_with_the_CCSD_T_Method/16917423

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00938.s001

المؤلفون: Pierpaolo D’Antoni, Marco Medves, Daniele Toffoli, Alessandro Fortunelli, Mauro Stener, Lucas Visscher

مصطلحات موضوعية: Biophysics, Biotechnology, Space Science, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, predict photoabsorption spectra, large metal clusters, experimental photoabsorption spectra, computationally affordable approach, cluster series au, 3 – 6, hybrid diagonal approximation, computationally cheaper tddft, previous numerical implementation, present method represents, 6 , tddft level using, n <, hybrid exchange, tddft simulations, stddft methods, speedup factor, several hundreds, poltddft algorithm, optimal compromise, implemented within, complex species

Relation: https://figshare.com/articles/journal_contribution/A_Resolution_of_Identity_Technique_to_Speed_up_TDDFT_with_Hybrid_Functionals_Implementation_and_Application_to_the_Magic_Cluster_Series_Au_sub_8_i_n_i_4_sub_SC_sub_6_sub_H_sub_5_sub_sub_4_i_n_i_8_sub_i_n_i_3_6_/24470703

الاتاحة: https://doi.org/10.1021/acs.jpca.3c05368.s001
https://figshare.com/articles/journal_contribution/A_Resolution_of_Identity_Technique_to_Speed_up_TDDFT_with_Hybrid_Functionals_Implementation_and_Application_to_the_Magic_Cluster_Series_Au_sub_8_i_n_i_4_sub_SC_sub_6_sub_H_sub_5_sub_sub_4_i_n_i_8_sub_i_n_i_3_6_/24470703