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  1. Research Outputs

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Journal
Identifier:
E188662
ISSN:
1549-9618
  • Overview

Overview

Research Outputs (38)

  • ascendant
  • decrescent
A Mixed Protein Structure Network and Elastic Network Model Approach to Predict the Structural Communication in Biomolecular Systems: The PDZ2 Domain from Tyrosine Phosphatase 1E As a Case Study
Academic Article
A Modular Implementation for the Simulation of 1D and 2D Solid-State NMR Spectra of Quadrupolar Nuclei in the Virtual Multifrequency Spectrometer-Draw Graphical Interface
Academic Article
A-ARM: Automatic Rhodopsin Modeling with Chromophore Cavity Generation, Ionization State Selection, and External Counterion Placement
Academic Article
Accelerating Data Set Population for Training Machine Learning Potentials with Automated System Generation and Strategic Sampling
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 and Transferable Machine Learning Potential for Molecular Dynamics Simulation of Sodium Silicate Glasses
Academic Article
Aromaticity of alpha-Oligothiophenes and EquivalentOligothienoacenes
Academic Article
Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3
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
Calculation of hypershielding contribution to isotropic nitrogen shielding in strong magnetic fields
Academic Article
Can Induced Orbital Paramagnetism Be Controlled by Strong Magnetic Fields?
Academic Article
Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations
Academic Article
Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study
Academic Article
Computational Screening of Rhodopsin Mutations Associated with Retinitis Pigmentosa
Academic Article
Computational analysis of current and noise properties of a single open ion channel
Academic Article
Effect of anharmonicity on adsorption thermodynamics
Academic Article
Electric Field Effects on Short Fibrils of A beta Amyloid Peptides
Academic Article
Excited State Properties of Point Defects in Semiconductors and Insulators Investigated with Time-Dependent Density Functional Theory
Academic Article
GPU-Accelerated Solution of the Bethe-Salpeter Equation for Large and Heterogeneous Systems
Academic Article
General Density-Based Index to Analyze Charge Transfer Phenomena: From Models to Butterfly Molecules
Academic Article
Going Beyond the GW Approximation Using the Time-Dependent Hartree-Fock Vertex
Abstract
Large scale GW calculations
Academic Article
Machine Learning Model for Efficient Nonthermal Tuning of the Charge Density Wave in Monolayer NbSe2
Academic Article
Metadynamics with Discriminants: A Tool for Understanding Chemistry
Academic Article
Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange
Academic Article
Nuclear magnetoelectric shieldings for chiral discrimination in NMR spectroscopy. Theoretical study of (Ra)-1,3-dimethylallene, (2R)-2-methyloxirane, and (2R)-N-methyloxaziridine molecules
Academic Article
Numerically Precise Benchmark of Many-Body Self-Energies on Spherical Atoms
Academic Article
Quantum Simulations of Fermionic Hamiltonians with Efficient Encoding and Ansatz Schemes
Academic Article
Quantum chemical free energies: Structure optimization and vibrational frequencies in normal modes
Academic Article
Relative weights of σ and π ring currents in a few simple monocycles
Academic Article
Revisiting Machine Learning Potentials for Silicate Glasses: The Missing Role of Dispersion Interactions
Academic Article
Ring current model and anisotropic magnetic response of cyclopropane
Academic Article
Robustness of Local Predictions in Atomistic Machine Learning Models
Academic Article
Role of Solvent on Charge Transfer in 7-Aminocoumarin Dyes: New Hints from TD-CAM-B3LYP and State Specific PCM Calculations
Academic Article
Structural Determinants of Constitutive Activation of Gα Proteins: Transducin as a Paradigm
Academic Article
Tautomeric Equilibrium in Condensed Phases
Academic Article
Wavelet transform for spectroscopic analysis: Application to diols in water
Academic Article
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