JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Journal

Identifier:

E188662

ISSN:

1549-9618

Overview

Outputs (153)

A High-Throughput Steered Molecular Dynamics Study on the Free Energy Profile of Ion Permeation through Gramicidin A

Academic Article

A New Anisotropic Charge-Equilibration Method for Self-Assembly of Organics on Metal Surface: D-Alaninol on Cu(100)

Academic Article

A Perspective on Sustainable Computational Chemistry Software Development and Integration

Academic Article

A Simple Mechanism Underlying the Effect of Protecting Osmolytes on Protein Folding

Academic Article

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

Academic Article

A theoretical study on the factors influencing cyanine photoisomerization: the case of thiacyanine in gas phase and in methanol

Academic Article

Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin

Academic Article

Ab-initio Many Body Perturbation Theory calculations of the electronic and optical properties of cyclometalated Ir(III) complexes

Academic Article

Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach

Academic Article

Accounting for Vibronic Features through a Mixed Quantum-Classical Scheme: Structure, Dynamics, and Absorption Spectra of a Perylene Diimide Dye in Solution

Academic Article

Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions

Academic Article

Accurate First-Principle Prediction of 29Si and 17O NMR Parameters in SiO2 polymorphs: The cases of zeolites Sigma-2 and Ferrierite

Academic Article

Accurate Quantum-Mechanically Derived Force-Fields through a Fragment-Based Approach: Balancing Specificity and Transferability in the Prediction of Self-Assembly in Soft Matter

Academic Article

Advances in Charge Displacement Analysis

Academic Article

An Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach

Academic Article

An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets

Academic Article

An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of Alkynes

Academic Article

Anthrax Lethal Factor Investigated by Molecular Simulations

Academic Article

Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation

Academic Article

BALOO: A Fast and Versatile Code for Accurate Multireference Variational/Perturbative Calculations

Academic Article

Balancing Accuracy and Cost of Confinement Simulations by Interpolation and Extrapolation of Confinement Energies

Academic Article

Benchmarking TD-DFT against vibrationally resolved absorption spectra at room temperature: 7-aminocoumarins as test cases

Academic Article

Biased molecular simulations for free-energy mapping: A comparison on the KcsA channel as a test case

Academic Article

CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study

Academic Article

Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment

Academic Article

Charge-Displacement Analysis via Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework

Academic Article

Chemical Detail Force Fields for Mesogenic Molecules

Academic Article

Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?

Academic Article

Computational Study of the DNA-Binding Protein Helicobacter pylori NikR: The Role of Ni2+

Academic Article

Computational analysis of current and noise properties of a single open ion channel

Academic Article

Computational screening of weak hydrogen bond networks: Predicting stable structures for difluoromethane oligomers

Academic Article

Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models

Academic Article

Conformational Behavior of SARS-Cov-2 Spike Protein Variants: Evolutionary Jumps in Sequence Reverberate in Structural Dynamic Differences

Academic Article

Conformational Effects on the Magnetic Properties of an Organic Diradical: A Computational Study

Academic Article

Construction of the B88 exchange-energy functional in two dimensions

Academic Article

Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States

Academic Article

Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models

Academic Article

Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles

Academic Article

Development and validation of the B3LYP/N07D computational model for structural parameter and magnetic tensors of large free radicals

Academic Article

Development of site-specific Mg2+-RNA force field parameters: A dream or reality? Guidelines from combined molecular dynamics and quantum mechanics simulations

Academic Article

Duschinsky , Herzberg-Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Pro fi les . The Case of Pyrene

Academic Article

Duschinsky, Herzberg-Teller, and multiple electronic resonance interferential effects in resonance raman spectra and excitation profiles. The case of pyrene

Academic Article

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

Academic Article

Dynamics-based discovery of allosteric inhibitors: selection of new ligands for the C-terminal domain of Hsp90

Academic Article

Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route

Academic Article

Efficient Nonequilibrium Method for Binding Free Energy Calculations in Molecular Dynamics Simulations

Academic Article

Efficient Parallel All-Electron Four-Component Dirac-Kohn Sham Program Using a Distributed Matrix Approach II

Academic Article

Efficient time-independent method for the calculation of resonance Raman spectra in sizeable molecules including Duschinsky and Herzberg-Teller effects

Academic Article

Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model

Academic Article

Enthalpy-entropy tuning in the adsorption of nucleobases at the Au(111) surface

Academic Article

Entropy from Correlations in TIP4P Water

Academic Article

Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions

Academic Article

Erratum: Harmonic models in cartesian and internal coordinates to simulate the absorption spectra of carotenoids at finite temperatures

Academic Article

Estimation of Partial Charges in Small Zeolite Imidazolate Frameworks from Density Functional Theory Calculations

Academic Article

Evolutionary Algorithm in the Optimization of a Coarse-Grained Force Field

Academic Article

Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries

Academic Article

Excited state geometries and vertical emission energies of solvated dyes for DSSC: A PCM/TD-DFT benchmark study

Academic Article

Exploring the Unfolding Pathway of Maltose Binding Proteins: An Integrated Computational Approach

Academic Article

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

Academic Article

Finding Reaction Pathways and Transition States: r-ARTn and d-ARTn as an Efficient and Versatile Alternative to String Approaches

Academic Article

First Principles Studies of the Vibrationally Resolved Magnetic Circular Dichroism Spectra of Biphenylene

Academic Article

First-Principles Nonequilibrium Green's Function Approach to Ultrafast Charge Migration in Glycine

Academic Article

Full Parallel Implementation of an All-Electron Four-Component Dirac Kohn Sham Program

Academic Article

Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems

Academic Article

General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies

Academic Article

General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects

Academic Article

General approach to compute vibrationally resolved one-photon electronic spectra

Academic Article

Generalized gradient approximation correlation energy functionals based on the uniform electron gas with gap model

Academic Article

Geometry Optimization of Large and Flexible van der Waals Dimers: A Fragmentation-Reconstruction Approach

Academic Article

Global Hybrids from the Semiclassical Atom Theory Satisfying the Local Density Linear Response

Academic Article

GoIP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100)

Academic Article

Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures

Academic Article

High-throughput automated preparation and simulation of membrane proteins with HTMD

Academic Article

How the Ligand-Induced Reorganization of Protein Internal Energies Is Coupled to Conformational Events

Academic Article

Hydrogen Bonding Cooperativity in polyQ beta-Sheets from First Principle Calculations

Academic Article

Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems

Academic Article

Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation

Academic Article

Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach

Academic Article

Interaction of Nucleic Acid Bases with the Au(111) Surface

Academic Article

Investigating disjoint non-Kekul? diradicals with quantum Monte Carlo: the tetramethyleneethane molecule through the Jastrow Antisymmetrized Geminal Power wave function

Academic Article

Investigating disjoint non-Kekulï¿½ diradicals with quantum Monte Carlo: the tetramethyleneethane molecule through the Jastrow Antisymmetrized Geminal Power wave function

Academic Article

Investigation of the Exchange-Correlation Potentials of Functionals Based on the Adiabatic Connection Interpolation

Academic Article

Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW

Academic Article

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

Academic Article

Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory

Academic Article

Ligand Binding, Unbinding, and Allosteric Effects: Deciphering Small-Molecule Modulation of HSP90

Academic Article

Local Fluctuations and Conformational Transitions in Proteins

Academic Article

MAP: An MP2 Accuracy Predictor for Weak Interactions from Adiabatic Connection Theory

Academic Article

Mapping all-atom models onto one-bead coarse-grained models: General properties and applications to a minimal polypeptide model

Academic Article

Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality

Academic Article

Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models

Academic Article

Modified Fourth-Order Kinetic Energy Gradient Expansion with Hartree Potential-Dependent Coefficients

Academic Article

Molecular Dynamics in Physiological Solutions: Force Fields, Alkali Metal Ions, and Ionic Strength

Academic Article

Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne

Academic Article

Nitrogen fixation by a molybdenum catalyst mimicking the function of the nitrogenase enzyme: A critical evaluation of DFT and solvent effects

Academic Article

Nonlinear Molecular Electronic Spectroscopy via MCTDH Quantum Dynamics: From Exact to Approximate Expressions

Academic Article

Numerically Precise Benchmark of Many-Body Self-Energies on Spherical Atoms

Academic Article

On the calculation of vibrational frequencies for molecules in solution beyond the harmonic approximation

Academic Article

Optical properties of diarylethenes with td-DFT: 0-0 energies, fluorescence, stokes shifts, and vibronic shapes

Academic Article

Optical properties of gold nanoclusters functionalized with a small organic compound: Modeling by an integrated quantum-classical approach

Academic Article

Parametrization and validation of coarse grained force-fields derived from ab initio calculations

Academic Article

Parametrization and validation of intramolecular force fields derived from DFT calculations

Academic Article

Parametrizaton of a Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of Si Nanoparticles.

Academic Article

Performance of Semilocal Kinetic Energy Functionals for Orbital-Free Density Functional Theory

Academic Article

Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo

Academic Article

Physisorption, Diffusion, and Chemisorption Pathways of H-2 Molecule on Graphene and on (2,2) Carbon Nanotube by First Principles Calculations

Academic Article

Practical Schemes for Accurate Forces in Quantum Monte Carlo

Academic Article

ProMetCS: An Atomistic Force Field for Modeling Protein-Metal Surface Interactions in a Continuum Aqueous Solvent

Academic Article

Protein simulations in fluids: Coupling the OPEP coarse-grained force field with hydrodynamics

Academic Article

Proton and electron transfer mechanisms in the formation of neutral and charged quinhydrone-like complexes: A multilayered computational study

Academic Article

PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python

Academic Article

QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models

Academic Article

Quantifying the Plasmonic Character of Optical Excitations in a Molecular J-Aggregate

Academic Article

Quantum Monte Carlo Study of the Protonated Water Dimer

Academic Article

Quantum Simulation of Molecules in Solution

Academic Article

Quantum dynamics of electron transfer from bacteriochlorophyll to pheophytin in bacterial reaction centers

Academic Article

Relativistic DFT Calculation of 119Sn Chemical Shifts and Coupling Constants in Tin Compounds

Academic Article

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-)

Academic Article

Revisiting Vertical Models to Simulate the Line Shape of Electronic Spectra Adopting Cartesian and Internal Coordinates

Academic Article

Screening in Orbital-Density-Dependent Functionals

Academic Article

Silicon Nanocrystal Functionalization: Analytic Fitting of DFTB Parameters

Academic Article

Simple Model of Protein Energetics to Identify Ab Initio Folding Transitions from All-Atom MD Simulations of Proteins

Academic Article

Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches

Academic Article

Solvent-Aware Interfaces in Continuum Solvation

Academic Article

Spectral "Fine" Tuning in Fluorescent Proteins: The Case of the GFP-Like Chromophore in the Anionic Protonation State

Academic Article

Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car-Parrinello and TDDFT/CASPT2 Calculations

Academic Article

Static Polarizabilities at the Basis Set Limit: A Benchmark of 124 Species

Academic Article

Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz

Academic Article

Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol

Academic Article

Strong two-photon circular dichroism in helicenes: a theoretical investigation

Academic Article

Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene

Academic Article

Structural and electronic properties of photoexcited TiO2 nanoparticles from first principles

Academic Article

Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study

Academic Article

Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons

Academic Article

Temperature Dependence of Radiative and Nonradiative Rates from Time-Dependent Correlation Function Methods

Academic Article

The Interplay between Structural Stability and Plasticity Determines Mutation Profiles and Chaperone Dependence in Protein Kinases

Academic Article

The interaction of coinage metal clusters with the MgO(100) surface

Academic Article

Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Serotonin

Academic Article

Theoretical Investigation of Tautomeric Equilibria for Isonicotinic Acid, 4-Pyridone, and Acetylacetone in Vacuo and in Solution

Academic Article

Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States

Academic Article

Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe-Salpeter Equation Formalisms

Academic Article

Topologically based multipolar reconstruction of electrostatic interactions in multiscale simulations of proteins

Academic Article

TorchMD: A Deep Learning Framework for Molecular Simulations

Academic Article

Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model

Academic Article

UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: A Coupled Cluster Study in Vacuo and in Aqueous Solution

Academic Article

Variational Principles in Quantum Monte Carlo: The Troubled Story of Variance Minimization

Academic Article

Vibrationally Resolved Absorption and Emission Spectra of Dithiophene in the Gas Phase and in Solution by First-Principle Quantum Mechanical Calculations

Academic Article

Vibronic Coupling Explains the Different Shape of Electronic Circular Dichroism and of Circularly Polarized Luminescence Spectra of Hexahelicenes

Academic Article

Vibronic Effects on Rates of Excitation Energy Transfer and Their Temperature Dependence

Academic Article

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

Academic Article

Visualizing the Induced Binding of SH2-Phosphopeptide

Academic Article

Work Function of Oxide Ultrathin Films on the Ag(100) Surface

Academic Article

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Academic Article

No Results Found

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Overview

Outputs (153)