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Assessment of lowscaling approximations to the equation of motion coupledcluster singles and doubles equations
(American Meteorological Society, 2014)Methods for fast and reliable computation of electronic excitation energies are in short supply, and little is known about their systematic performance. This work reports a comparison of several lowscaling approximations ... 
On the difference between the transition properties calculated with linear response and equation of motionCCSD approaches
(AIP Publishing, 20091102)In this work, we quantitatively investigate the difference between the linear response (LR) and the equation of motion (EOM) coupled cluster (CC) approaches in the calculation of transition properties, namely, dipole and ... 
Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach
(AIP Publishing, 20100223)We present a study of excitation energies in solution at the equation of motioncoupled cluster singles and doubles (EOMCCSD) level of theory. The solvent effect is introduced with a state specific polarizable continuum ... 
A variational formulation of the polarizable continuum model
(AIP Publishing, 20100707)Continuum solvation models are widely used to accurately estimate solvent effects on energy, structural and spectroscopic properties of complex molecular systems. The polarizable continuum model (PCM) is one of the most ... 
Link atom bond length effect in ONIOM excited state calculations
(AIP Publishing, 20100805)We investigate how the choice of the link atom bond length affects an electronic transition energy calculation with the socalled our own Nlayer integrated molecular orbital molecular mechanics (ONIOM) hybrid method. This ... 
Brueckner doubles coupled cluster method with the polarizable continuum model of solvation
(AIP Publishing, 20110628)We present the theory and implementation for computing the (free) energy and its analytical gradients with the Brueckner doubles (BD) coupled cluster method in solution, in combination with the polarizable continuum model ... 
CCSDPCM: Improving upon the reference reaction field approximation at no cost
(AIP Publishing, 20110811)The combination of the coupled cluster (CC) method with the polarizable continuum model (PCM) of solvation requires a much larger computational effort than gas phase CC calculations, since the PCM contribution depends ... 
Implementation of the CCSDPCM linear response function for frequency dependent properties in solution: Application to polarizability and specific rotation
(AIP Publishing, 20130917)This work reports the first implementation of the frequency dependent linear response (LR) function for the coupled cluster singles and doubles method (CCSD) combined with the polarizable continuum model of solvation for ... 
A timedependent polarizable continuum model: Theory and application
(AIP Publishing, 2005)This work presents an extention of the polarizable continuum model to explicitly describe the timedependent response of the solvent to a change in the solute charge distribution. Starting from an initial situation in which ... 
Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory
(AIP Publishing, 2006)In this paper a novel approach to study the formation and relaxation of excited states in solution is presented within the integral equation formalism version of the polarizable continuum model. Such an approach uses the ... 
Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: Benchmarking and comparison with timedependent density functional theory, configuration interaction singles, and timedependent Hartree–Fock
(AIP Publishing, 2009)Equation of motion coupledcluster singles and doubles (EOMCCSD) is one of the most accurate computational methods for the description of oneelectron vertical transitions. However, its O(N6) scaling, where N is the number ... 
Anodic deposition of a robust iridiumbased wateroxidation catalyst from organometallic precursors
(Royal Society of Chemistry, 2011)Artificial photosynthesis, modeled on natural lightdriven oxidation of water in Photosystem II, holds promise as a sustainable source of reducing equivalents for producing fuels. Few robust wateroxidation catalysts capable ... 
A comparison between statespecific and linearresponse formalisms for the calculation of vertical electronic transition energy in solution with the CCSDPCM
(American Institute of Physics, 2013)The calculation of vertical electronic transition energies of molecular systems in solution with accurate quantum mechanical methods requires the use of approximate and yet reliable models to describe the effect of the ... 
TwoPhoton Excitation of transStilbene: Spectroscopy and Dynamics of Electronically Excited States Above S1
(ACS Publications, 20150723)The photoisomerization dynamics of transstilbene have been well studied in the lowest excited state, but much less is known about the behavior following excitation to higherlying electronically excited states. This ... 
First plinker featuring mercapto and isocyano anchoring groups within the same molecule: synthesis, heterobimetallic complexation and selfassembly on Au(111)
(RSC Publishing, 20160201)Mercapto (–SH) and isocyano (–N^C) terminated conducting plinkers are often employed in the evergrowing quest for organoelectronic materials. While such systems typically involve symmetric dimercapto or diisocyano anchoring ... 
A microfluidic ExoSearch chip for multiplexed exosome detection towards bloodbased ovarian cancer diagnosis
(RSC Publishing, 20151120)Tumorderived circulating exosomes, enriched with a group of tumor antigens, have been recognized as a promising biomarker source for cancer diagnosis via a less invasive procedure. Quantitatively pinpointing exosome tumor ... 
Integrated Microfluidic Lectin Barcode Platform for HighPerformance Focused Glycomic Profiling
(Nature Publishing Group, 20160202)Protein glycosylation is one of the key processes that play essential roles in biological functions and dysfunctions. However, progress in glycomics has considerably lagged behind genomics and proteomics, due in part to ... 
Origins of the nonexponential reorientation dynamics of nanoconfined water
(American Institute of Physics, 2014)The dynamics of water are dramatically modified upon confinement in nanoscale hydrophilic silica pores. In particular, the OH reorientation dynamics of the interfacial water are nonexponential and dramatically slowed ... 
Enhanced dielectric nonlinearity in epitaxial Pb0.92La0.08Zr0.52Ti0.48O3 thin films
(American Institute of Physics, 2014)High quality caxis oriented epitaxial Pb 0.92La0.08Zr0.52Ti0.48O3 films were fabricated using pulsed laser deposition on (001) LaAlO3 substrates with conductive LaNiO3 buffers. Besides confirmation of the inplane and ... 
Evaluation of the constant potential method in simulating electric doublelayer capacitors
(American Institute of Physics, 2014)A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a ...