An interaction energy driven biased sampling technique: A faster route to ionization spectra in condensed phase. (Q47949649)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28762244%20AND%20SRC:MED&resulttype=core&format=json

26 March 2020

title

An interaction energy driven biased sampling technique: A faster route to ionization spectra in condensed phase (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28762244%20AND%20SRC:MED&resulttype=core&format=json

26 March 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28762244%20AND%20SRC:MED&resulttype=core&format=json

26 March 2020

Debashree Ghosh

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28762244%20AND%20SRC:MED&resulttype=core&format=json

26 March 2020

publication date

31 July 2017

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28762244%20AND%20SRC:MED&resulttype=core&format=json

Journal of Computational Chemistry

26 March 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28762244%20AND%20SRC:MED&resulttype=core&format=json

26 March 2020

volume

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28762244%20AND%20SRC:MED&resulttype=core&format=json

26 March 2020

issue

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28762244%20AND%20SRC:MED&resulttype=core&format=json

26 March 2020

page(s)

2248-2257

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28762244%20AND%20SRC:MED&resulttype=core&format=json

Electron transfers in chemistry and biology

26 March 2020

cites work

1 reference

Nature of biological electron transfer

21 January 2018

1 reference

Long-range electron transfer

21 January 2018

1 reference

Light-induced electron transfer in a cryptochrome blue-light photoreceptor

21 January 2018

1 reference

Direct observation of hole transfer through DNA by hopping between adenine bases and by tunnelling

21 January 2018

1 reference

Cytochrome P450 systems--biological variations of electron transport chains.

21 January 2018

1 reference

Single electron transfer in radical ion and radical-mediated organic, materials and polymer synthesis

21 January 2018

1 reference

Laser Control of Chemical Reactions

21 January 2018

1 reference

Photoinduced electron transfer from a conducting polymer to buckminsterfullerene

21 January 2018

1 reference

Proton-coupled electron transfer: a unifying mechanism for biological charge transport, amino acid radical initiation and propagation, and bond making/breaking reactions of water and oxygen

21 January 2018

1 reference

Electron affinities of the DNA and RNA bases

21 January 2018

1 reference

UV-induced DNA damage and repair: a review

21 January 2018

1 reference

Ionizing radiation-induced DNA damage, response, and repair.

21 January 2018

1 reference

Biomolecular damage induced by ionizing radiation: the direct and indirect effects of low-energy electrons on DNA.

21 January 2018

1 reference

Ionization energies of aqueous nucleic acids: photoelectron spectroscopy of pyrimidine nucleosides and ab initio calculations

21 January 2018

1 reference

The effect of pi-stacking, H-bonding, and electrostatic interactions on the ionization energies of nucleic acid bases: adenine-adenine, thymine-thymine and adenine-thymine dimers

21 January 2018

1 reference

Modeling photoionization of aqueous DNA and its components

21 January 2018

1 reference

Electronic structure and spectroscopy of nucleic acid bases: ionization energies, ionization-induced structural changes, and photoelectron spectra

21 January 2018

1 reference

On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I

21 January 2018

1 reference

A simple model for the ionization potential, electron affinity, and aqueous redox potentials of small semiconductor crystallites

21 January 2018

1 reference

Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations

21 January 2018

1 reference

Toward understanding the redox properties of model chromophores from the green fluorescent protein family: an interplay between conjugation, resonance stabilization, and solvent effects

21 January 2018

1 reference

Free Energies of Redox Half-Reactions from First-Principles Calculations.

21 January 2018

1 reference

Effect of protein environment on electronically excited and ionized states of the green fluorescent protein chromophore.

21 January 2018

1 reference

Effect of Solvation on Electron Detachment and Excitation Energies of a Green Fluorescent Protein Chromophore Variant

21 January 2018

1 reference

The effect of pi-stacking and H-bonding on ionization energies of a nucleobase: uracil dimer cation

21 January 2018

1 reference

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

21 January 2018

1 reference

Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes

21 January 2018

1 reference

Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulk

21 January 2018

1 reference

First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: theory and application to aqueous phenol and phenolate

21 January 2018

1 reference

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

21 January 2018

1 reference

Quantum mechanical methods for enzyme kinetics

21 January 2018

1 reference

P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations

21 January 2018

1 reference

Multiscale Simulations on Spectral Tuning and the Photoisomerization Mechanism in Fluorescent RNA Spinach

21 January 2018

1 reference

Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.

21 January 2018

1 reference

Extension of the Effective Fragment Potential Method to Macromolecules

21 January 2018

1 reference

The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties

21 January 2018

1 reference

Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: noncovalent ionized dimers

21 January 2018

1 reference

Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: the Hitchhiker's guide to Fock space

21 January 2018

1 reference

Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods

21 January 2018

1 reference

Solvation of the excited states of chromophores in polarizable environment: orbital relaxation versus polarization.

21 January 2018

1 reference

Solvent Effects on the Electronic Transitions ofp-Nitroaniline: A QM/EFP Study

21 January 2018

1 reference

Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method

21 January 2018

1 reference

Hybrid Equation-of-Motion Coupled-Cluster/Effective Fragment Potential Method: A Route toward Understanding Photoprocesses in the Condensed Phase

21 January 2018

1 reference

Effective fragment potential method in Q-CHEM: a guide for users and developers.

21 January 2018

1 reference

Solvent-induced frequency shifts: configuration interaction singles combined with the effective fragment potential method

21 January 2018

1 reference

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

21 January 2018

1 reference

R.E.D. Server: a web service for deriving RESP and ESP charges and building force field libraries for new molecules and molecular fragments

21 January 2018

1 reference

Natural population analysis

21 January 2018

1 reference

Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

21 January 2018

1 reference

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

21 January 2018

1 reference

Effects of microsolvation on uracil and its radical anion: Uracil∙(H2O)n (n=1–5)

21 January 2018

1 reference

Microsolvation effects on the electron capturing ability of thymine: Thymine-water clusters

21 January 2018

1 reference

Modeling solvent effects on chiroptical properties

21 January 2018

1 reference

Modeling environment effects on spectroscopies through QM/classical models

21 January 2018

1 reference

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

21 January 2018

1 reference

Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions

21 January 2018

1 reference

Hydration and stability of nucleic acid bases and base pairs

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1002/JCC.24875

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28762244%20AND%20SRC:MED&resulttype=core&format=json

26 March 2020

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28762244%20AND%20SRC:MED&resulttype=core&format=json