JOURNAL OF CHEMICAL THEORY AND COMPUTATION (ONLINE)

Journal

Identifier:

E233995

ISSN:

1549-9626

Overview

Outputs (37)

A Candidate Ion-Retaining State in the Inward-Facing Conformation of Sodium/Galactose Symporter: Clues from Atomistic Simulations

Academic Article

Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method to Compute Electronic Spectra of Flexible Molecules in the Condensed Phase

Academic Article

Assessment of Multi-Scale Approaches for Computing UV-Vis Spectra in Condensed Phases: Toward an Effective yet Reliable Integration of Variational and Perturbative QM/MM Approaches

Academic Article

Correlation Effects in Scanning Tunneling Microscopy Images of Molecules Revealed by Quantum Monte Carlo

Academic Article

Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation

Academic Article

Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

Academic Article

Excitonic Model for Strongly Coupled Multichromophoric Systems: The Electronic Circular Dichroism Spectra of Guanine Quadruplexes as Test Cases

Academic Article

Exploring the Spatial Features of Electronic Transitions in Molecular and Biomolecular Systems by Swift Electrons

Academic Article

First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals

Academic Article

Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge-Transfer State in the Photoexcited Guanine-Cytosine Pair

Academic Article

Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions

Academic Article

Generalizing Double-Hybrid Density Functionals: Impact of Higher-Order Perturbation Terms

Academic Article

How the Interplay among Conformational Disorder, Solvation, Local, and Charge-Transfer Excitations Affects the Absorption Spectrum and Photoinduced Dynamics of Perylene Diimide Dimers: A Molecular Dynamics/Quantum Vibronic Approach

Academic Article

Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties

Academic Article

Interaction-Strength Interpolation Method for Main-Group Chemistry: Benchmarking, Limitations, and Perspectives

Academic Article

Mechanisms of differential allosteric modulation in homologous proteins: Insights from the analysis of internal dynamics and energetics of PDZ domains

Academic Article

Minimalist model for the dynamics of helical polypeptides: a statistic-based parameterization

Academic Article

Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The ??/n? Decay of Thymine in Water as a Test Case

Academic Article

Modeling Nucleation and Growth of ZnO Nanoparticles in a Low Temperature Plasma by Reactive Dynamics

Academic Article

Multimodel Approach to the Optical Properties of Molecular Dyes in Solution.

Academic Article

Nonequilibrium Solvent Polarization Effects in Real-Time Electronic Dynamics of Solute Molecules Subject to Time-Dependent Electric Fields: A New Feature of the Polarizable Continuum Model

Academic Article

Optimization of a New Reactive Force Field for Silver-Based Materials

Academic Article

Optimizing the Energy with Quantum Monte Carlo: A Lower Numerical Scaling for Jastrow-Slater Expansions

Academic Article

Quantum-Classical Protocol for Efficient Characterization of Absorption Lineshape and Fluorescence Quenching upon Aggregation: The Case of Zinc Phthalocyanine Dyes

Academic Article

Role of Electron Correlation along the Water Splitting Reaction

Academic Article

Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost

Academic Article

Simulating Plasmon Resonances of Gold Nanoparticles with Bipyramidal Shapes by Boundary Element Methods

Academic Article

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

Academic Article

Static and field-oriented properties of bowl-shaped polynuclear aromatic hydrocarbon fragments

Academic Article

Structural Determinants of Constitutive Activation of G? Proteins: Transducin as a Paradigm

Academic Article

Studying the Dynamics of a Complex G-Quadruplex System: Insights into the Comparison of MD and NMR Data

Academic Article

The Structural Asymmetry of Mitochondrial Hsp90 (Trap1) Determines Fine Tuning of Functional Dynamics

Academic Article

Theoretical S1 <- S0 Absorption Energies of the Anionic Forms of Oxyluciferin by Variational Monte Carlo and Many-Body Green's Function Theory

Academic Article

Tuning Electron Transport through Functionalized C20H10 Molecular Junctions

Academic Article

Two-dimensional scan of the performance of generalized gradient approximations with Perdew-Burke-Ernzerhof-like enhancement factor

Academic Article

Ultrafast Dynamics of the Two Lowest Bright Excited States of Cytosine and 1-Methylcytosine: A Quantum Dynamical Study

Academic Article

Wave Function and Density Functional Theory Studies of Dihydrogen Complexes

Academic Article

No Results Found

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (ONLINE)

Overview

Outputs (37)