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Lista de obras de Jacob Kongsted

A Unified Framework for the Polarizable Embedding and Continuum Methods Within Multiconfigurational Self-consistent Field Theory

artículo científico publicado en 2013

A click chemistry approach to pleuromutilin derivatives, part 2: conjugates with acyclic nucleosides and their ribosomal binding and antibacterial activity.

artículo científico publicado en 2012

A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein

artículo científico publicado en 2012

A comparative study of binding affinities for 6,7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method.

artículo científico publicado en 2015

A coupled cluster study of the oriented circular dichroism of the n→π∗ electronic transition in cyclopropanone and natural optical active related structures

article published in 2004

A polarizable embedding DFT study of one-photon absorption in fluorescent proteins.

artículo científico publicado en 2013

A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution.

artículo científico publicado en 2013

A quantum-mechanical perspective on linear response theory within polarizable embedding

artículo científico publicado en 2017

A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties

artículo científico publicado en 2008

Absorption Spectra of FAD Embedded in Cryptochromes

artículo científico publicado en 2018

Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials

artículo científico publicado en 2015

Accurate predictions of nonpolar solvation free energies require explicit consideration of binding-site hydration

artículo científico publicado en 2011

Amyloid Fibril-Induced Structural and Spectral Modifications in the Thioflavin-T Optical Probe

artículo científico publicado en 2012

An averaged polarizable potential for multiscale modeling in phospholipid membranes.

artículo científico publicado en 2017

An improved method to predict the entropy term with the MM/PBSA approach.

artículo científico publicado en 2008

Analysis of computational models for an accurate study of electronic excitations in GFP.

artículo científico publicado en 2014

Approximate Inclusion of Triple Excitations in Combined Coupled Cluster/Molecular Mechanics: Calculations of Electronic Excitation Energies in Solution for Acrolein, Water, Formamide, and N-Methylacetamide

scientific article published on 01 March 2010

Association dynamics and linear and nonlinear optical properties of an N-acetylaladanamide probe in a POPC membrane

artículo científico publicado en 2013

Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions

artículo científico publicado en 2016

Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties

artículo científico publicado en 2006

Automatic generation of potential energy and property surfaces of polyatomic molecules in normal coordinates.

artículo científico publicado en 2007

Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties

scientific article published on 14 March 2016

Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials

artículo científico publicado en 2020

Basis Set Recommendations for DFT Calculations of Gas-Phase Optical Rotation at Different Wavelengths

artículo científico publicado en 2012

Basis set convergence of indirect spin-spin coupling constants in the Kohn-Sham limit for several small molecules

artículo científico publicado en 2012

Basis set error estimation for DFT calculations of electronic g-tensors for transition metal complexes

artículo científico publicado en 2014

Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD

scientific article published on 01 October 2010

Benchmarking SOPPA(CC2) for the calculation of indirect nuclear spin–spin coupling constants: Carbocycles

Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution

artículo científico publicado en 2013

Benchmarking the multipole shielding polarizability/reaction field approach to solvation against QM/MM: applications to the shielding constants of N-methylacetamide.

artículo científico publicado en 2011

Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP.

artículo científico publicado en 2015

Binding Mechanism and Magnetic Properties of a Multifunctional Spin Label for Targeted EPR Imaging of Amyloid Proteins: Insight from Atomistic Simulations and First-Principles Calculations

artículo científico publicado en 2012

Binding affinity models for Falcipain inhibition based on the Linear Interaction Energy method

artículo científico publicado en 2016

Binding and intracellular transport of 25-hydroxycholesterol by Niemann-Pick C2 protein

artículo científico publicado en 2019

Binding free energy based structural dynamics analysis of HIV-1 RT RNase H-inhibitor complexes

artículo científico publicado en 2014

Biochemical and Computational Analysis of the Substrate Specificities of Cfr and RlmN Methyltransferases

artículo científico publicado en 2015

Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship.

artículo científico publicado en 2010

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding

scientific article published on 17 October 2019

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding

artículo científico publicado en 2019

Calculation of vibrational infrared intensities and Raman activities using explicit anharmonic wave functions

artículo científico publicado en 2007

Carotenoids and light-harvesting: from DFT/MRCI to the Tamm-Dancoff approximation

artículo científico publicado en 2015

Charge transfer excitation energies in pyridine–silver complexes studied by a QM/MM method

artículo científico publicado en 2009

Chelation-Induced Quenching of Two-Photon Absorption of Azacrown Ether Substituted Distyryl Benzene for Metal Ion Sensing

artículo científico publicado en 2014

Color modeling of protein optical probes

artículo científico publicado en 2011

Combining Polarizable Embedding with the Frenkel Exciton Model: Applications to Absorption Spectra with Overlapping Solute-Solvent Bands

Comparison between theoretically and experimentally determined electronic properties: applications to two-photon singlet oxygen sensitizers

artículo científico publicado en 2015

Computational Analysis of Sterol Ligand Specificity of the Niemann Pick C2 Protein

artículo científico publicado en 2016

Computational Approach for Studying Optical Properties of DNA Systems in Solution

artículo científico publicado en 2016

Computational Approach to Evaluation of Optical Properties of Membrane Probes

artículo científico publicado en 2017

Computational Characterization of Novel Malononitrile Variants of Laurdan with Improved Photophysical Properties for Sensing in Membranes

artículo científico publicado en 2020

Computational Characterization of a Cholesterol-Based Molecular Rotor in Lipid Membranes

scientific article published on 19 August 2019

Computational Modeling Explains the Multi Sterol Ligand Specificity of the N-Terminal Domain of Niemann-Pick C1-Like 1 Protein

scientific article published on 03 December 2019

Computational assignment of redox states to Coulomb blockade diamonds

artículo científico publicado en 2014

Computational protocols for prediction of solute NMR relative chemical shifts. a case study of L-tryptophan in aqueous solution

artículo científico publicado en 2011

Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants.

artículo científico publicado en 2013

Conformational Dependence of Isotropic Polarizabilities

artículo científico publicado en 2011

Convergence of environment polarization effects in multiscale modeling of excitation energies

Coordination-driven switching of a preorganized and cooperative calix[4]pyrrole receptor

artículo científico publicado en 2013

Correction to "Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy".

artículo científico publicado en 2015

Correction: Analysis of computational models for an accurate study of electronic excitations in GFP.

artículo científico publicado en 2015

Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide.

artículo científico publicado en 2006

Coupled cluster calculation of the n --> pi* electronic transition of acetone in aqueous solution

artículo científico publicado en 2005

Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

artículo científico publicado en 2020

Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method

scientific article published on 01 March 2014

Dehydroergosterol as an Analogue for Cholesterol: Why It Mimics Cholesterol So Well—or Does It?

Demystifying the solvatochromic reversal in Brooker’s merocyanine dye

artículo científico publicado en 2010

Density Functional Restricted-Unrestricted/Molecular Mechanics Theory for Hyperfine Coupling Constants of Molecules in Solution

scientific article published on 29 August 2011

Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde

artículo científico publicado en 2007

Density functional theory/molecular mechanics approach for electronic g-tensors of solvated molecules

artículo científico publicado en 2011

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

artículo científico publicado en 2018

Design of new fluorescent cholesterol and ergosterol analogs: Insights from theory

artículo científico publicado en 2015

Design, synthesis, and biologic evaluation of novel galloyl derivatives as HIV-1 RNase H inhibitors

scientific article published on 24 January 2019

Direct observation of nystatin binding to the plasma membrane of living cells

scientific article published on 03 December 2020

Discovery of a Potent Adenine-Benzyltriazolo-Pleuromutilin Conjugate with Pronounced Antibacterial Activity against MRSA

artículo científico publicado en 2020

EPR spin Hamiltonian parameters of encapsulated spin-labels: impact of the hydrogen bonding topology

artículo científico publicado en 2013

Effect of chromophore encapsulation on linear and nonlinear optical properties: the case of "miniSOG", a protein-encased flavin

artículo científico publicado en 2014

Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees

scientific article published on 05 May 2021

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

Electronic Energy Transfer in Polarizable Heterogeneous Environments: A Systematic Investigation of Different Quantum Chemical Approaches

scientific article published on 14 August 2015

Embedding beyond electrostatics-The role of wave function confinement

artículo científico publicado en 2016

Encapsulation Influence on EPR Parameters of Spin-Labels: 2,2,6,6-Tetramethyl-4-methoxypiperidine-1-oxyl in Cucurbit[8]uril

artículo científico publicado en 2011

Energy flow in the cryptophyte PE545 antenna is directed by bilin pigment conformation

artículo científico publicado en 2012

Estimates of ligand-binding affinities supported by quantum mechanical methods.

artículo científico publicado en 2010

Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method

artículo científico publicado en 2011

Excited states in large molecular systems through polarizable embedding

artículo científico publicado en 2016

Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines

artículo científico publicado en 2015

Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline

artículo científico publicado en 2013

Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding

artículo científico publicado en 2021

Fluorescence and phosphorescence of acetone in neat liquid and aqueous solution studied by QM/MM and PCM approaches

Gas phase optical rotation calculated from coupled cluster theory with zero-point vibrational corrections from density functional theory

article

Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water

scholarly article by Kestutis Aidas et al published July 2007 in Chemical Physics Letters

Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model

artículo científico publicado en 2021

Hole Hopping through Cytochrome P450

scientific article published on 06 April 2020

How Far Does a Receptor Influence Vibrational Properties of an Odorant?

artículo científico publicado en 2016

How accurate are continuum solvation models for drug-like molecules?

artículo científico publicado en 2009

How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models

artículo científico publicado en 2007

Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution

artículo científico publicado en 2011

Identifying the Hamiltonian structure in linear response theory

artículo científico publicado en 2014

Importance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better?

artículo científico publicado en 2018

Improving the calculation of Electron Paramagnetic Resonance hyperfine coupling tensors for d-block metals

artículo científico publicado en 2012

Inclusion of terpenoid plant extracts in lipid bilayers investigated by molecular dynamics simulations

artículo científico publicado en 2010

Inhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibition

artículo científico publicado en 2014

Interpretation of the ultrafast photoinduced processes in pentacene thin films.

artículo científico publicado en 2010

Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments

artículo científico publicado en 2014

Ligand Affinities Estimated by Quantum Chemical Calculations

artículo científico publicado en 2010

Linear response functions for a vibrational configuration interaction state

artículo científico publicado en 2006

Live-cell imaging of new polyene sterols for improved analysis of intracellular cholesterol transport

artículo científico publicado en 2018

Local electric fields and molecular properties in heterogeneous environments through polarizable embedding

artículo científico publicado en 2016

Low-voltage organic phototransistors based on naphthyl end-capped oligothiophene nanofibers

Mechanistic Insight into Lipid Binding to Yeast Niemann Pick Type C2 Protein

artículo científico publicado en 2020

Membrane organization and intracellular transport of a fluorescent analogue of 27-hydroxycholesterol

artículo científico publicado en 2020

Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach.

artículo científico publicado en 2017

Modeling of Magnetic Circular Dichroism and UV/vis absorption spectra using Fluctuating Charges or Polarizable Embedding within a resonant-convergent response theory formalism

scientific article published on 21 November 2018

Modeling the Sterol-Binding Domain of Aster-A Provides Insight into Its Multiligand Specificity

scientific article published on 10 April 2020

Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and nonpolar solvents using hybrid QM/MM techniques

artículo científico publicado en 2010

Molecular design opportunities presented by solvent-exposed regions of target proteins

scientific article published on 19 April 2019

Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone

artículo científico publicado en 2015

Molecular-Level Insight into the Spectral Tuning Mechanism of the DsRed Chromophore

artículo científico publicado en 2012

Multiconfigurational SCF and Short-Range DFT Combined with Polarizable Density Embedding: Comparison of Linear-Response and State-Specific Solvatochromic Shifts of Acrolein and <i>Para</i>-nitrophenolate in Water

artículo científico publicado en 2022

Multipole moments for embedding potentials: Exploring different atomic allocation algorithms

artículo científico publicado en 2016

Multiscale modeling of the active site of [Fe] hydrogenase: the H₂ binding site in open and closed protein conformations

artículo científico publicado en 2015

Mutations in the bacterial ribosomal protein l3 and their association with antibiotic resistance.

artículo científico publicado en 2015

NMR spin-spin coupling constants in polymethine dyes as polarity indicators

artículo científico publicado en 2012

Nonlinear Optical Effects Induced by Nanoparticles in Symmetric Molecules

artículo científico publicado en 2010

Nonpolar Solvation Free Energies of Protein-Ligand Complexes

scientific article published on 28 September 2010

Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential.

artículo científico publicado en 2014

Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models.

artículo científico publicado en 2007

On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding.

artículo científico publicado en 2008

On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions

artículo científico publicado en 2009

On the importance of excited state dynamic response electron correlation in polarizable embedding methods.

artículo científico publicado en 2012

On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution

artículo científico publicado en 2009

On the performance of quantum chemical methods to predict solvatochromic effects: the case of acrolein in aqueous solution.

artículo científico publicado en 2008

On the photophysics of carotenoids: a multireference DFT study of peridinin

artículo científico publicado en 2013

One- and two-photon absorption of a spiropyran-merocyanine system: experimental and theoretical studies.

artículo científico publicado en 2015

One- and two-photon solvatochromism of the fluorescent dye Nile Red and its CF3, F and Br-substituted analogues

scientific article published on 01 September 2020

One-Photon Absorption Properties from a Hybrid Polarizable Density Embedding/Complex Polarization Propagator Approach for Polarizable Solutions

artículo científico publicado en 2018

Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems.

artículo científico publicado en 2016

Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model.

artículo científico publicado en 2017

Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc-Zn

scientific article published on 29 November 2011

Overview of Recent Strategic Advances in Medicinal Chemistry

scientific article published on 28 May 2019

PERI-CC2: A Polarizable Embedded RI-CC2 Method.

artículo científico publicado en 2012

Parallelization of the polarizable embedding scheme for higher-order response functions

Photoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamics

artículo científico publicado en 2013

Photophysical investigation of two emissive nucleosides exhibiting gigantic stokes shifts

artículo científico publicado en 2019

Photosynthetic light-harvesting is tuned by the heterogeneous polarizable environment of the protein

artículo científico publicado en 2011

Polarizable Density Embedding for Large Biomolecular Systems

scientific article published on 01 October 2020

Polarizable Density Embedding: A Solution to the Electron Spill-Out Problem in Multiscale Modeling

artículo científico publicado en 2017

Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems

scientific article published on 22 August 2018

Polarizable density embedding: a new QM/QM/MM-based computational strategy

artículo científico publicado en 2015

Polarizable embedding based on multiconfigurational methods: Current developments and the road ahead

artículo científico publicado en 2014

Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

artículo científico publicado en 2015

Prediction and rationalization of the pH dependence of the activity and stability of family 11 xylanases.

artículo científico publicado en 2007

Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics

scientific article published on 01 April 2009

Promising two-photon probes for in vivo detection of β amyloid deposits

artículo científico publicado en 2014

Quantification of the π-π interactions that govern tertiary structure in donor-acceptor [2]pseudorotaxanes

artículo científico publicado en 2012

Rational Design of Nile Red Analogs for Sensing in Membranes

artículo científico publicado en 2019

Rational design of novel fluorescent analogues of cholesterol: a "step-by-step" computational study

artículo científico publicado en 2019

Relation between Nonlinear Optical Properties of Push-Pull Molecules and Metric of Charge Transfer Excitations

artículo científico publicado en 2015

Relativistic Polarizable Embedding

artículo científico publicado en 2017

Relaxation Dynamics of the Triazene Compound Berenil in DNA-Minor-Groove Confinement After Photo-Excitation

artículo científico publicado en 2020

Revealing Nucleic Acid Mutations Using Förster Resonance Energy Transfer-Based Probes

artículo científico publicado en 2016

Revealing spectral features in two-photon absorption spectrum of Hoechst 33342: a combined experimental and quantum-chemical study.

artículo científico publicado en 2013

Scrutinizing the effects of polarization in QM/MM excited state calculations

artículo científico publicado en 2011

Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods

scientific article published on 01 February 2004

Self-aggregation and optical absorption of stilbazolium merocyanine in chloroform

artículo científico publicado en 2014

Simulations of light absorption of carbon particles in nanoaerosol clusters

artículo científico publicado en 2014

Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations

scientific article published on 01 June 2011

Solvatochromic Shifts in Uracil: A Combined MD-QM/MM Study

artículo científico publicado en 2010

Solvent Effects on Rotatory Strength Tensors. 1. Theory and Application of the Combined Coupled Cluster/Dielectric Continuum Model

Solvent effects on NMR isotropic shielding constants. a comparison between explicit polarizable discrete and continuum approaches.

artículo científico publicado en 2007

Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches

Solvent effects on the n-->pi* electronic transition in formaldehyde: a combined coupled cluster/molecular dynamics study

artículo científico publicado en 2004

Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants

article

Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method

scientific article published on 01 March 2006

Structural design of intrinsically fluorescent oxysterols

artículo científico publicado en 2017

Structure-guided approach identifies a novel class of HIV-1 ribonuclease H inhibitors: binding mode insights through magnesium complexation and site-directed mutagenesis studies

article

Substituted 9-Diethylaminobenzo[<i>a</i>]phenoxazin-5-ones (Nile Red Analogues): Synthesis and Photophysical Properties

artículo científico publicado en 2020

Synthesis, biological evaluation and molecular modelling studies of 4-anilinoquinazoline derivatives as protein kinase inhibitors

artículo científico publicado en 2014

The Dalton quantum chemistry program system

artículo científico publicado en 2014

The Journey of HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors (NNRTIs) from Lab to Clinic

scientific article published on 27 December 2018

The Polarizable Density Embedding Coupled Cluster Method

artículo científico publicado en 2018

The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein

artículo científico publicado en 2017

The Reaction of Oxy Hemoglobin with Nitrite: Mechanism, Antioxidant-Modulated Effect, and Implications for Blood Substitute Evaluation.

artículo científico publicado en 2018

The chemistry of Coulomb blockade diamonds for 1,4-diamino-benzene

artículo científico publicado en 2015

The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin-spin coupling constant polarizability/reaction field approach to solvation

artículo científico publicado en 2011

The multi-configuration self-consistent field method within a polarizable embedded framework

artículo científico publicado en 2013

The polarizable embedding coupled cluster method

artículo científico publicado en 2011

The role of molecular conformation and polarizable embedding for one- and two-photon absorption of disperse orange 3 in solution

artículo científico publicado en 2012

Then→ π* Electronic Transition in Microsolvated Formaldehyde. A Coupled Cluster and Combined Coupled Cluster/Molecular Mechanics Study†

Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates

artículo científico publicado en 2014

Theoretical study of the electronic gas-phase spectrum of glycine, alanine, and related amines and carboxylic acids

scientific article published on 01 February 2005

Toward Reliable Prediction of the Energy Ladder in Multichromophoric Systems: A Benchmark Study on the FMO Light-Harvesting Complex

artículo científico publicado en 2013

Transition-State Docking of Flunitrazepam and Progesterone in Cytochrome P450.

artículo científico publicado en 2008

Two-photon absorption cross sections: an investigation of solvent effects. Theoretical studies on formaldehyde and water

artículo científico publicado en 2006

Two-photon solvatochromism II: experimental and theoretical study of solvent effects on the two-photon absorption spectrum of Reichardt's dye

artículo científico publicado en 2013

Ultramild protein-mediated click chemistry creates efficient oligonucleotide probes for targeting and detecting nucleic acids

artículo científico

Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein.

artículo científico publicado en 2010

Uptake of phenol on aerosol particles

artículo científico publicado en 2006

Validating and Analyzing EPR Hyperfine Coupling Constants with Density Functional Theory

artículo científico publicado en 2013

Very Strong Binding for a Neutral Calix[4]pyrrole Receptor Displaying Positive Allosteric Binding.

artículo científico publicado en 2017

Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations.

artículo científico publicado en 2007

Vibrational contributions to indirect spin-spin coupling constants calculated via variational anharmonic approaches

artículo científico publicado en 2008

Virtual screening models for prediction of HIV-1 RT associated RNase H inhibition

artículo científico publicado en 2013

pH-Induced Modulation of One- and Two-Photon Absorption Properties in a Naphthalene-Based Molecular Probe

artículo científico publicado en 2013

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