Skip to Main Content (Press Enter)
×
Home
Persone
Pubblicazioni
Strutture
Competenze
IT
EN
☰
UNI-FIND
|
UNI-FIND
cnr.it
IT
EN
×
Home
Persone
Pubblicazioni
Strutture
Competenze
☰
Pubblicazioni
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Rivista
Codice:
E188662
ISSN:
1549-9618
Dati Generali
Dati Generali
Pubblicazioni (153)
Pulisci
Ordina Pubblicazioni:
ascendente
decrescente
A High-Throughput Steered Molecular Dynamics Study on the Free Energy Profile of Ion Permeation through Gramicidin A
Articolo
A New Anisotropic Charge-Equilibration Method for Self-Assembly of Organics on Metal Surface: D-Alaninol on Cu(100)
Articolo
A Perspective on Sustainable Computational Chemistry Software Development and Integration
Articolo
A Simple Mechanism Underlying the Effect of Protecting Osmolytes on Protein Folding
Articolo
A robust and effective time-independent route to the calculation of resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects
Articolo
A theoretical study on the factors influencing cyanine photoisomerization: the case of thiacyanine in gas phase and in methanol
Articolo
Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin
Articolo
Ab-initio Many Body Perturbation Theory calculations of the electronic and optical properties of cyclometalated Ir(III) complexes
Articolo
Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach
Articolo
Accounting for Vibronic Features through a Mixed Quantum-Classical Scheme: Structure, Dynamics, and Absorption Spectra of a Perylene Diimide Dye in Solution
Articolo
Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions
Articolo
Accurate First-Principle Prediction of 29Si and 17O NMR Parameters in SiO2 polymorphs: The cases of zeolites Sigma-2 and Ferrierite
Articolo
Accurate Quantum-Mechanically Derived Force-Fields through a Fragment-Based Approach: Balancing Specificity and Transferability in the Prediction of Self-Assembly in Soft Matter
Articolo
Advances in Charge Displacement Analysis
Articolo
An Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach
Articolo
An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets
Articolo
An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of Alkynes
Articolo
Anthrax Lethal Factor Investigated by Molecular Simulations
Articolo
Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation
Articolo
BALOO: A Fast and Versatile Code for Accurate Multireference Variational/Perturbative Calculations
Articolo
Balancing Accuracy and Cost of Confinement Simulations by Interpolation and Extrapolation of Confinement Energies
Articolo
Benchmarking TD-DFT against vibrationally resolved absorption spectra at room temperature: 7-aminocoumarins as test cases
Articolo
Biased molecular simulations for free-energy mapping: A comparison on the KcsA channel as a test case
Articolo
CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study
Articolo
Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment
Articolo
Charge-Displacement Analysis via Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework
Articolo
Chemical Detail Force Fields for Mesogenic Molecules
Articolo
Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?
Articolo
Computational Study of the DNA-Binding Protein Helicobacter pylori NikR: The Role of Ni2+
Articolo
Computational analysis of current and noise properties of a single open ion channel
Articolo
Computational screening of weak hydrogen bond networks: Predicting stable structures for difluoromethane oligomers
Articolo
Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models
Articolo
Conformational Behavior of SARS-Cov-2 Spike Protein Variants: Evolutionary Jumps in Sequence Reverberate in Structural Dynamic Differences
Articolo
Conformational Effects on the Magnetic Properties of an Organic Diradical: A Computational Study
Articolo
Construction of the B88 exchange-energy functional in two dimensions
Articolo
Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States
Articolo
Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models
Articolo
Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles
Articolo
Development and validation of the B3LYP/N07D computational model for structural parameter and magnetic tensors of large free radicals
Articolo
Development of site-specific Mg2+-RNA force field parameters: A dream or reality? Guidelines from combined molecular dynamics and quantum mechanics simulations
Articolo
Duschinsky , Herzberg-Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Pro fi les . The Case of Pyrene
Articolo
Duschinsky, Herzberg-Teller, and multiple electronic resonance interferential effects in resonance raman spectra and excitation profiles. The case of pyrene
Articolo
Dynamical and Environmental Effects on the Optical Properties of an Heteroleptic Ru(II)-Polypyridine Complex: A Multilevel Approach Combining Accurate Ground and Excited State QM-Derived Force Fields, MD and TD-DFT
Articolo
Dynamics-based discovery of allosteric inhibitors: selection of new ligands for the C-terminal domain of Hsp90
Articolo
Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route
Articolo
Efficient Nonequilibrium Method for Binding Free Energy Calculations in Molecular Dynamics Simulations
Articolo
Efficient Parallel All-Electron Four-Component Dirac-Kohn Sham Program Using a Distributed Matrix Approach II
Articolo
Efficient time-independent method for the calculation of resonance Raman spectra in sizeable molecules including Duschinsky and Herzberg-Teller effects
Articolo
Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model
Articolo
Enthalpy-entropy tuning in the adsorption of nucleobases at the Au(111) surface
Articolo
Entropy from Correlations in TIP4P Water
Articolo
Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions
Articolo
Erratum: Harmonic models in cartesian and internal coordinates to simulate the absorption spectra of carotenoids at finite temperatures
Articolo
Estimation of Partial Charges in Small Zeolite Imidazolate Frameworks from Density Functional Theory Calculations
Articolo
Evolutionary Algorithm in the Optimization of a Coarse-Grained Force Field
Articolo
Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries
Articolo
Excited state geometries and vertical emission energies of solvated dyes for DSSC: A PCM/TD-DFT benchmark study
Articolo
Exploring the Unfolding Pathway of Maltose Binding Proteins: An Integrated Computational Approach
Articolo
Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution
Articolo
Finding Reaction Pathways and Transition States: r-ARTn and d-ARTn as an Efficient and Versatile Alternative to String Approaches
Articolo
First Principles Studies of the Vibrationally Resolved Magnetic Circular Dichroism Spectra of Biphenylene
Articolo
First-Principles Nonequilibrium Green's Function Approach to Ultrafast Charge Migration in Glycine
Articolo
Full Parallel Implementation of an All-Electron Four-Component Dirac Kohn Sham Program
Articolo
Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems
Articolo
General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies
Articolo
General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects
Articolo
General approach to compute vibrationally resolved one-photon electronic spectra
Articolo
Generalized gradient approximation correlation energy functionals based on the uniform electron gas with gap model
Articolo
Geometry Optimization of Large and Flexible van der Waals Dimers: A Fragmentation-Reconstruction Approach
Articolo
Global Hybrids from the Semiclassical Atom Theory Satisfying the Local Density Linear Response
Articolo
GoIP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100)
Articolo
Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures
Articolo
High-throughput automated preparation and simulation of membrane proteins with HTMD
Articolo
How the Ligand-Induced Reorganization of Protein Internal Energies Is Coupled to Conformational Events
Articolo
Hydrogen Bonding Cooperativity in polyQ beta-Sheets from First Principle Calculations
Articolo
Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems
Articolo
Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation
Articolo
Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach
Articolo
Interaction of Nucleic Acid Bases with the Au(111) Surface
Articolo
Investigating disjoint non-Kekul? diradicals with quantum Monte Carlo: the tetramethyleneethane molecule through the Jastrow Antisymmetrized Geminal Power wave function
Articolo
Investigating disjoint non-Kekul� diradicals with quantum Monte Carlo: the tetramethyleneethane molecule through the Jastrow Antisymmetrized Geminal Power wave function
Articolo
Investigation of the Exchange-Correlation Potentials of Functionals Based on the Adiabatic Connection Interpolation
Articolo
Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW
Articolo
Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set
Articolo
Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory
Articolo
Ligand Binding, Unbinding, and Allosteric Effects: Deciphering Small-Molecule Modulation of HSP90
Articolo
Local Fluctuations and Conformational Transitions in Proteins
Articolo
MAP: An MP2 Accuracy Predictor for Weak Interactions from Adiabatic Connection Theory
Articolo
Mapping all-atom models onto one-bead coarse-grained models: General properties and applications to a minimal polypeptide model
Articolo
Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality
Articolo
Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models
Articolo
Modified Fourth-Order Kinetic Energy Gradient Expansion with Hartree Potential-Dependent Coefficients
Articolo
Molecular Dynamics in Physiological Solutions: Force Fields, Alkali Metal Ions, and Ionic Strength
Articolo
Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne
Articolo
Nitrogen fixation by a molybdenum catalyst mimicking the function of the nitrogenase enzyme: A critical evaluation of DFT and solvent effects
Articolo
Nonlinear Molecular Electronic Spectroscopy via MCTDH Quantum Dynamics: From Exact to Approximate Expressions
Articolo
Numerically Precise Benchmark of Many-Body Self-Energies on Spherical Atoms
Articolo
On the calculation of vibrational frequencies for molecules in solution beyond the harmonic approximation
Articolo
Optical properties of diarylethenes with td-DFT: 0-0 energies, fluorescence, stokes shifts, and vibronic shapes
Articolo
Optical properties of gold nanoclusters functionalized with a small organic compound: Modeling by an integrated quantum-classical approach
Articolo
Parametrization and validation of coarse grained force-fields derived from ab initio calculations
Articolo
Parametrization and validation of intramolecular force fields derived from DFT calculations
Articolo
Parametrizaton of a Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of Si Nanoparticles.
Articolo
Performance of Semilocal Kinetic Energy Functionals for Orbital-Free Density Functional Theory
Articolo
Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo
Articolo
Physisorption, Diffusion, and Chemisorption Pathways of H-2 Molecule on Graphene and on (2,2) Carbon Nanotube by First Principles Calculations
Articolo
Practical Schemes for Accurate Forces in Quantum Monte Carlo
Articolo
ProMetCS: An Atomistic Force Field for Modeling Protein-Metal Surface Interactions in a Continuum Aqueous Solvent
Articolo
Protein simulations in fluids: Coupling the OPEP coarse-grained force field with hydrodynamics
Articolo
Proton and electron transfer mechanisms in the formation of neutral and charged quinhydrone-like complexes: A multilayered computational study
Articolo
PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python
Articolo
QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models
Articolo
Quantifying the Plasmonic Character of Optical Excitations in a Molecular J-Aggregate
Articolo
Quantum Monte Carlo Study of the Protonated Water Dimer
Articolo
Quantum Simulation of Molecules in Solution
Articolo
Quantum dynamics of electron transfer from bacteriochlorophyll to pheophytin in bacterial reaction centers
Articolo
Relativistic DFT Calculation of 119Sn Chemical Shifts and Coupling Constants in Tin Compounds
Articolo
Relativistic Effects on Metal-Metal Bonding: Comparison of the Performance of ECP and Scalar DKH Description on the Picture of Metal-Metal Bonding in Re2Cl8(2-)
Articolo
Revisiting Vertical Models to Simulate the Line Shape of Electronic Spectra Adopting Cartesian and Internal Coordinates
Articolo
Screening in Orbital-Density-Dependent Functionals
Articolo
Silicon Nanocrystal Functionalization: Analytic Fitting of DFTB Parameters
Articolo
Simple Model of Protein Energetics to Identify Ab Initio Folding Transitions from All-Atom MD Simulations of Proteins
Articolo
Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches
Articolo
Solvent-Aware Interfaces in Continuum Solvation
Articolo
Spectral "Fine" Tuning in Fluorescent Proteins: The Case of the GFP-Like Chromophore in the Anionic Protonation State
Articolo
Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car-Parrinello and TDDFT/CASPT2 Calculations
Articolo
Static Polarizabilities at the Basis Set Limit: A Benchmark of 124 Species
Articolo
Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz
Articolo
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol
Articolo
Strong two-photon circular dichroism in helicenes: a theoretical investigation
Articolo
Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene
Articolo
Structural and electronic properties of photoexcited TiO2 nanoparticles from first principles
Articolo
Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study
Articolo
Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons
Articolo
Temperature Dependence of Radiative and Nonradiative Rates from Time-Dependent Correlation Function Methods
Articolo
The Interplay between Structural Stability and Plasticity Determines Mutation Profiles and Chaperone Dependence in Protein Kinases
Articolo
The interaction of coinage metal clusters with the MgO(100) surface
Articolo
Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Serotonin
Articolo
Theoretical Investigation of Tautomeric Equilibria for Isonicotinic Acid, 4-Pyridone, and Acetylacetone in Vacuo and in Solution
Articolo
Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States
Articolo
Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe-Salpeter Equation Formalisms
Articolo
Topologically based multipolar reconstruction of electrostatic interactions in multiscale simulations of proteins
Articolo
TorchMD: A Deep Learning Framework for Molecular Simulations
Articolo
Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model
Articolo
UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: A Coupled Cluster Study in Vacuo and in Aqueous Solution
Articolo
Variational Principles in Quantum Monte Carlo: The Troubled Story of Variance Minimization
Articolo
Vibrationally Resolved Absorption and Emission Spectra of Dithiophene in the Gas Phase and in Solution by First-Principle Quantum Mechanical Calculations
Articolo
Vibronic Coupling Explains the Different Shape of Electronic Circular Dichroism and of Circularly Polarized Luminescence Spectra of Hexahelicenes
Articolo
Vibronic Effects on Rates of Excitation Energy Transfer and Their Temperature Dependence
Articolo
Vibronic Spectra of pi-Conjugated Systems with a Multitude of Coupled States: A Protocol Based on Linear Vibronic Coupling Models and Quantum Dynamics Tested on Hexahelicene
Articolo
Visualizing the Induced Binding of SH2-Phosphopeptide
Articolo
Work Function of Oxide Ultrathin Films on the Ag(100) Surface
Articolo
koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals
Articolo
No Results Found
«
‹
{pageNumber}
›
»
{startItem} - {endItem} di {itemsNumber}
5 per pagina
10 per pagina
30 per pagina
vedi tutti
