Systematic optimization of long-range corrected hybrid density functionals.

Current status of the AMOEBA polarizable force field. J Phys Chem B (2010) 3.06

Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation. Phys Chem Chem Phys (2014) 1.15

Aromatic difluoroboron β-diketonate complexes: effects of π-conjugation and media on optical properties. Inorg Chem (2013) 0.91

Electronic transition moments of 6-methyl isoxanthopterin--a fluorescent analogue of the nucleic acid base guanine. Nucleic Acids Res (2012) 0.89

One-electron oxidation of neutral sugar radicals of 2'-deoxyguanosine and 2'-deoxythymidine: a density functional theory (DFT) study. J Phys Chem B (2012) 0.88

Probing Nonadiabaticity in the Proton-Coupled Electron Transfer Reaction Catalyzed by Soybean Lipoxygenase. J Phys Chem Lett (2014) 0.85

0-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds. J Chem Theory Comput (2015) 0.84

Cyano or o-nitrophenyl? Which is the optimal electron-withdrawing group for the acrylic acid acceptor of D-π-A sensitizers in DSSCs? A density functional evaluation. J Mol Model (2012) 0.83

Theoretical investigations and density functional theory based quantitative structure-activity relationships model for novel cytotoxic platinum(IV) complexes. J Med Chem (2012) 0.82

Carborane tuning on iridium complexes: redox-switchable second-order NLO responses. J Mol Model (2015) 0.82

Generalized gradient approximation model exchange holes for range-separated hybrids. J Chem Phys (2008) 0.81

One-electron oxidation of gemcitabine and analogs: mechanism of formation of C3' and C2' sugar radicals. J Am Chem Soc (2014) 0.81

Role of Kekulé and Non-Kekulé Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study. Sci Rep (2016) 0.80

Proton transfer induced SOMO-to-HOMO level switching in one-electron oxidized A-T and G-C base pairs: a density functional theory study. J Phys Chem B (2014) 0.80

Alternative Pathway for the Reaction Catalyzed by DNA Dealkylase AlkB from Ab Initio QM/MM Calculations. J Chem Theory Comput (2014) 0.80

How was the proton transfer process in bis-3, 6-(2- benzoxazolyl)-pyrocatechol, single or double proton transfer? Sci Rep (2016) 0.80

Dependence of Vibronic Coupling on Molecular Geometry and Environment: Bridging Hydrogen Atom Transfer and Electron-Proton Transfer. J Am Chem Soc (2015) 0.80

Excited state proton-coupled electron transfer in 8-oxoG-C and 8-oxoG-A base pairs: a time dependent density functional theory (TD-DFT) study. Photochem Photobiol Sci (2013) 0.79

A novel class of bis- and tris-chelate diam(m)inebis(dicarboxylato)platinum(IV) complexes as potential anticancer prodrugs. J Med Chem (2014) 0.79

Strong orbital interaction in a weak CH-π hydrogen bonding system. Sci Rep (2016) 0.79

Natures of benzene-water and pyrrole-water interactions in the forms of σ and π types: theoretical studies from clusters to liquid mixture. J Mol Model (2012) 0.78

Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules. J Mol Model (2015) 0.78

A DFT study of the Al₂Cl₆-catalyzed Friedel-Crafts acylation of phenyl aromatic compounds. J Mol Model (2013) 0.78

A Quantum Chemical Study of the Ground and Excited State Electronic Structures of Carbazole Oligomers with and without Triarylborane Substitutes. J Phys Chem C Nanomater Interfaces (2012) 0.78

The role of the conjugate bridge in electronic structures and related properties of tetrahydroquinoline for dye sensitized solar cells. Int J Mol Sci (2013) 0.77

π-Radical to σ-Radical Tautomerization in One-Electron-Oxidized 1-Methylcytosine and Its Analogs. J Phys Chem B (2015) 0.77

Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin-Mg(II)/Al(III) complexes. Phys Chem Chem Phys (2014) 0.76

Investigations on recyclisation and hydrolysis in avibactam mediated serine β-lactamase inhibition. Org Biomol Chem (2016) 0.76

Co+-H interaction inspired alternate coordination geometries of biologically important cob(I)alamin: possible structural and mechanistic consequences for methyltransferases. J Biol Inorg Chem (2012) 0.76

Partition coefficients for the SAMPL5 challenge using transfer free energies. J Comput Aided Mol Des (2016) 0.76

Structural and quantum chemical analysis of exciton coupling in homo- and heteroaggregate stacks of merocyanines. Nat Commun (2016) 0.75

Characterization of the synthetic cannabinoid MDMB-CHMCZCA. Beilstein J Org Chem (2016) 0.75

Investigation of the role of stereoelectronic effects in the conformation of piperidones by NMR spectroscopy and X-ray diffraction. Beilstein J Org Chem (2015) 0.75

A QM/MM study of the nature of the entatic state in plastocyanin. J Comput Chem (2016) 0.75

Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study. J Biomed Sci (2015) 0.75

Electronic Properties of Cyclacenes from TAO-DFT. Sci Rep (2016) 0.75

Evolution of DFT studies in view of a scientometric perspective. J Cheminform (2016) 0.75

Theoretical insight into the interaction between SnX2 (X = H, F, Cl, Br, I) and benzene. J Mol Model (2016) 0.75

Isolation and evolution of labile sulfur allotropes via kinetic encapsulation in interactive porous networks. IUCrJ (2016) 0.75

Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm. J Chem Phys (2015) 0.75

Theoretical study of the reaction formalhydrazone with singlet oxygen. Fragmentation of the C=N bond, ene reaction and other processes. Photochem Photobiol (2013) 0.75

Excited-State Decay Paths in Tetraphenylethene Derivatives. J Phys Chem A (2017) 0.75

Why base-catalyzed isomerization of N-propargyl amides yields mostly allenamides rather than ynamides. Beilstein J Org Chem (2015) 0.75

A machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databases. J Cheminform (2016) 0.75

Detection of electron tunneling across plasmonic nanoparticle-film junctions using nitrile vibrations. Phys Chem Chem Phys (2017) 0.75

Stereo-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol. J Chem Theory Comput (2014) 0.75

Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers. Phys Chem Chem Phys (2014) 0.75

Assessment of Quantum Mechanical Methods for Copper and Iron Complexes by Photoelectron Spectroscopy. J Chem Theory Comput (2014) 0.75

NMR Studies of Hetero-Association of Caffeine with di-O-Caffeoylquinic Acid Isomers in Aqueous Solution. Food Biophys (2014) 0.75

Iminophosphanes: Synthesis, Rhodium Complexes, and Ruthenium(II)-Catalyzed Hydration of Nitriles. Organometallics (2017) 0.75

Why does β-cyclodextrin prefer to bind nucleotides with an adenine base rather than other 2'-deoxyribonucleoside 5'-monophosphates? J Mol Model (2017) 0.75

Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals. J Mol Model (2016) 0.75

Modeling zigzag CNT: dependence of structural and electronic properties on length, and application to encapsulation of HCN and C2H2. J Mol Model (2017) 0.75

Mechanical measurement of hydrogen bonded host-guest systems under non-equilibrium, near-physiological conditions. Chem Sci (2017) 0.75

Modifications of the chromophore of Spinach aptamer based on QM:MM calculations. J Mol Model (2017) 0.75

Optimally tuned functionals improving the description of optical and electronic properties of the phthalocyanine molecule. J Mol Model (2017) 0.75

The competition of C-X⋯O=P halogen bond and π-hole⋯O=P bond between halopentafluorobenzenes C₆F₅X (X=F, Cl, Br, I) and triethylphosphine oxide. J Mol Model (2013) 0.75

Strength, character, and directionality of halogen bonds involving cationic halogen bond donors. Faraday Discuss (2017) 0.75

Automated computational screening of the thiol reactivity of substituted alkenes. J Comput Aided Mol Des (2015) 0.75

Nanostructured organic semiconductor films for molecular detection with surface-enhanced Raman spectroscopy. Nat Mater (2017) 0.75

Quantum Chemical Modeling of Hydrogen Bonding in Ionic Liquids. Top Curr Chem (J) (2017) 0.75

Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths. J Mol Model (2017) 0.75

Evaluating electronic structure methods for accurate calculation of (19) F chemical shifts in fluorinated amino acids. J Comput Chem (2017) 0.75

A DFT study of hydrogen and methane activation by B(C6F5)3/P(t-Bu)3 and Al(C6F5)3/P(t-Bu)3 frustrated Lewis pairs. J Mol Model (2017) 0.75

TD-DFT investigation of D-π-A organic dyes with thiophene moieties as π-spacers for use as sensitizers in DSSCs. J Mol Model (2016) 0.75

A DFT study of the formation of xanthydrol motifs during electrophilic poly(aryl ether ketone) synthesis. J Mol Model (2015) 0.75

Benchmarking the DFT methodology for assessing antioxidant-related properties: quercetin and edaravone as case studies. J Mol Model (2016) 0.75

Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene Electrochromic Systems. Materials (Basel) (2017) 0.75

When does a functional correctly describe both the structure and the energy of the transition state? J Mol Model (2017) 0.75

Critical test of some computational methods for prediction of NMR ¹H and ¹³C chemical shifts. J Mol Model (2015) 0.75

Prediction of the lowest charge-transfer excited-state energy at the donor-acceptor interface in a condensed phase using ground-state DFT calculations with generalized Kohn-Sham functionals. J Mol Model (2017) 0.75

Simulation of NMR chemical shifts in heterocycles: a method evaluation. J Mol Model (2016) 0.75

Advances in methods and algorithms in a modern quantum chemistry program package. Phys Chem Chem Phys (2006) 6.51

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. Phys Chem Chem Phys (2008) 5.98

Current status of the AMOEBA polarizable force field. J Phys Chem B (2010) 3.06

Simulated quantum computation of molecular energies. Science (2005) 2.02

Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes. J Am Chem Soc (2004) 1.93

Single-reference ab initio methods for the calculation of excited states of large molecules. Chem Rev (2005) 1.71

Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories. J Chem Phys (2004) 1.41

Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals. J Phys Chem A (2007) 1.35

Auxiliary basis expansions for large-scale electronic structure calculations. Proc Natl Acad Sci U S A (2005) 1.14

An efficient self-consistent field method for large systems of weakly interacting components. J Chem Phys (2006) 1.14

Computational studies of molecular hydrogen binding affinities: the role of dispersion forces, electrostatics, and orbital interactions. Phys Chem Chem Phys (2006) 1.06

Mechanism for singlet fission in pentacene and tetracene: from single exciton to two triplets. J Am Chem Soc (2011) 1.05

Long-range corrected double-hybrid density functionals. J Chem Phys (2009) 1.01

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals. J Chem Phys (2008) 1.00

Intermolecular pi-to-pi bonding between stacked aromatic dyads. Experimental and theoretical binding energies and near-IR optical transitions for phenalenyl radical/radical versus radical/cation dimerizations. J Am Chem Soc (2004) 0.99

An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: application to alanine tetrapeptide conformational analysis. J Comput Chem (2007) 0.96

Electron donation in the water-water hydrogen bond. Chemistry (2009) 0.95

Charge-transfer mechanism for electrophilic aromatic nitration and nitrosation via the convergence of (ab initio) molecular-orbital and Marcus-Hush theories with experiments. J Am Chem Soc (2003) 0.92

Ab initio calculations on the electronically excited states of small helium clusters. J Phys Chem A (2010) 0.88

Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method. J Chem Phys (2004) 0.88

A correlated electron view of singlet fission. Acc Chem Res (2013) 0.88

Scaled second-order perturbation corrections to configuration interaction singles: efficient and reliable excitation energy methods. J Phys Chem A (2007) 0.87

Linear scaling density fitting. J Chem Phys (2006) 0.86

Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobin. J Am Chem Soc (2002) 0.85

Hydrogen physisorption on metal-organic framework linkers and metalated linkers: a computational study of the factors that control binding strength. J Am Chem Soc (2014) 0.85

An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: applications to localized occupied orbitals. J Chem Phys (2004) 0.85

ωB97X-V: a 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy. Phys Chem Chem Phys (2014) 0.85

A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer. Phys Chem Chem Phys (2006) 0.84

Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation. Phys Chem Chem Phys (2005) 0.84

M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) metal-organic frameworks exhibiting increased charge density and enhanced H2 binding at the open metal sites. J Am Chem Soc (2014) 0.84

Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculations. Faraday Discuss (2011) 0.84

Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexes. Proc Natl Acad Sci U S A (2007) 0.83

Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations. J Chem Phys (2006) 0.83

Subnanometer-sized Pt/Sn alloy cluster catalysts for the dehydrogenation of linear alkanes. Phys Chem Chem Phys (2013) 0.81

Semiempirical double-hybrid density functional with improved description of long-range correlation. J Phys Chem A (2008) 0.81

Restricted active space spin-flip configuration interaction approach: theory, implementation and examples. Phys Chem Chem Phys (2009) 0.81

How diradicaloid is a stable diradical? Chemphyschem (2003) 0.81

Ab initio quantum chemistry calculations on the electronic structure of heavier alkyne congeners: diradical character and reactivity. J Am Chem Soc (2006) 0.80

An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level. J Chem Phys (2012) 0.80

Computational and experimental study of the mechanism of hydrogen generation from water by a molecular molybdenum-oxo electrocatalyst. J Am Chem Soc (2012) 0.80

Critical Factors Driving the High Volumetric Uptake of Methane in Cu₃(btc)₂. J Am Chem Soc (2015) 0.80

Finding Our Way in the Dark Proteome. J Am Chem Soc (2016) 0.80

Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission. Proc Natl Acad Sci U S A (2007) 0.80

Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: theory and analysis of the water dimer. J Chem Phys (2013) 0.79

Calculation of electron detachment energies for water cluster anions: an appraisal of electronic structure methods, with application to (H2O)20- AND (H2O)24-. J Phys Chem A (2005) 0.79

Catalytic upgrading of biomass-derived methyl ketones to liquid transportation fuel precursors by an organocatalytic approach. Angew Chem Int Ed Engl (2015) 0.79

Hartree-Fock exchange computed using the atomic resolution of the identity approximation. J Chem Phys (2008) 0.79

Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity. J Comput Chem (2007) 0.79

Characterizing the dimerizations of phenalenyl radicals by ab initio calculations and spectroscopy: sigma-bond formation versus resonance pi-stabilization. J Phys Chem A (2005) 0.79

First-principles, quantum-mechanical simulations of electron solvation by a water cluster. Proc Natl Acad Sci U S A (2006) 0.79

Intermediate-valence tautomerism in decamethylytterbocene complexes of methyl-substituted bipyridines. J Am Chem Soc (2010) 0.78

A delicate electronic balance between metal and ligand in [Cu-P-Cu-P] diamondoids: oxidation state dependent plasticity and the formation of a singlet diradicaloid. J Am Chem Soc (2008) 0.78

Benchmark results for empirical post-GGA functionals: difficult exchange problems and independent tests. Phys Chem Chem Phys (2011) 0.78

Dual-basis analytic gradients. 1. Self-consistent field theory. J Phys Chem A (2006) 0.78

Attenuated second-order Møller-Plesset perturbation theory: performance within the aug-cc-pVTZ basis. Phys Chem Chem Phys (2013) 0.78

Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters. Phys Chem Chem Phys (2005) 0.78

LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst. Phys Chem Chem Phys (2009) 0.77

Quantum mechanical modeling of catalytic processes. Annu Rev Chem Biomol Eng (2011) 0.77

Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches. J Chem Theory Comput (2015) 0.77

Direct observation of photoinduced bent nitrosyl excited-state complexes. J Phys Chem A (2008) 0.77

Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates. J Chem Phys (2005) 0.77

Transition state-finding strategies for use with the growing string method. J Chem Phys (2009) 0.77

Examination of the hydrogen-bonding networks in small water clusters (n = 2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis. Phys Chem Chem Phys (2012) 0.77

Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states. J Chem Phys (2008) 0.77

Theoretical study of solvent effects on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociation. J Phys Chem B (2007) 0.77

Impact of metal and anion substitutions on the hydrogen storage properties of M-BTT metal-organic frameworks. J Am Chem Soc (2013) 0.77

Mechanism of the electrocatalytic reduction of protons with diaryldithiolene cobalt complexes. J Am Chem Soc (2014) 0.77

Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations. J Chem Theory Comput (2016) 0.77

Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better? J Chem Theory Comput (2017) 0.76

Modeling the charge transfer between alkali metals and polycyclic aromatic hydrocarbons using electronic structure methods. J Phys Chem A (2010) 0.76

Advanced Potential Energy Surfaces for Molecular Simulation. J Phys Chem B (2016) 0.76

Dispersion-corrected Møller-Plesset second-order perturbation theory. J Chem Phys (2009) 0.76

Efficient implementation of the pair atomic resolution of the identity approximation for exact exchange for hybrid and range- separated density functionals. J Chem Theory Comput (2015) 0.76

A localized basis that allows fast and accurate second-order Moller-Plesset calculations. J Chem Phys (2005) 0.76

The spin-flip extended single excitation configuration interaction method. J Chem Phys (2008) 0.76

Simulated photoelectron spectra of the cyanide-water anion via quasiclassical molecular dynamics. J Phys Chem A (2011) 0.76

Efficient exploration of reaction paths via a freezing string method. J Chem Phys (2011) 0.75

Nitrogen activation via three-coordinate molybdenum complexes: comparison of density functional theory performance with wave function based methods. J Phys Chem A (2005) 0.75

Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods. J Chem Phys (2008) 0.75

A study of the effect of attenuation curvature on molecular correlation energies by introducing an explicit cutoff radius into two-electron integrals. J Phys Chem A (2008) 0.75

Extracting dominant pair correlations from many-body wave functions. J Chem Phys (2004) 0.75

Correction to constrained coupled cluster doubles models based on the second coupled cluster central moment. J Chem Phys (2007) 0.75

Aromaticity of four-membered-ring 6pi-electron systems: N2S2 and Li2C4H4. J Am Chem Soc (2004) 0.75

On the nature of unrestricted orbitals in variational active space wave functions. J Phys Chem A (2006) 0.75

Localized orbital theory and ammonia triborane. Phys Chem Chem Phys (2007) 0.75

Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks. J Comput Chem (2003) 0.75

Viscosity of the aqueous liquid/vapor interfacial region: 2D electrochemical measurements with a piperidine nitroxy radical probe. J Am Chem Soc (2005) 0.75

Orbital-optimized opposite-spin scaled second-order correlation: an economical method to improve the description of open-shell molecules. J Chem Phys (2007) 0.75

A local correlation model that yields intrinsically smooth potential-energy surfaces. J Chem Phys (2005) 0.75

An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis. J Chem Phys (2005) 0.75

Search for stratospheric bromine reservoir species: theoretical study of the photostability of mono-, tri-, and pentacoordinated bromine compounds. J Phys Chem A (2005) 0.75

Unrestricted perfect pairing: the simplest wave-function-based model chemistry beyond mean field. J Phys Chem A (2005) 0.75

The limits of local correlation theory: electronic delocalization and chemically smooth potential energy surfaces. J Chem Phys (2008) 0.75

A near linear-scaling smooth local coupled cluster algorithm for electronic structure. J Chem Phys (2006) 0.75

Second-order correction to perfect pairing: an inexpensive electronic structure method for the treatment of strong electron-electron correlations. J Chem Phys (2006) 0.75

Charge penetration and the origin of large O-H vibrational red-shifts in hydrated-electron clusters, (H2O)n-. J Am Chem Soc (2006) 0.75

Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactions. J Phys Chem A (2005) 0.75

An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equations. J Chem Phys (2004) 0.75

A density functional theory study of the mechanism of free radical generation in the system vanadate/PCA/H2O2. J Phys Chem B (2005) 0.75

Predicting excitation energies of twisted intramolecular charge-transfer states with time-dependent density functional theory: Comparison with experimental measurements in the gas-phase and solvents ranging from hexanes to acetonitrile. J Chem Theory Comput (2020) 0.75