Benoît Champagne
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Benoît Champagne's Degrees
- PhD Computer Science Université de Montréal
- Masters Computer Science Université de Montréal
- Bachelors Computer Science Université de Montréal
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(Suggest an Edit or Addition)Benoît Champagne's Published Works
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Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems† (2000) (425)
- Assessment of Conventional Density Functional Schemes for Computing the Polarizabilities and Hyperpolarizabilities of Conjugated Oligomers: An Ab Initio Investigation of Polyacetylene Chains (1998) (372)
- Design and characterization of molecular nonlinear optical switches. (2013) (267)
- Electric field dependence of the exchange-correlation potential in molecular chains (1999) (259)
- Second Hyperpolarizability (γ) of Singlet Diradical System: Dependence of γ on the Diradical Character (2005) (255)
- Nonlinear optical molecular switches as selective cation sensors. (2012) (228)
- Synthesis and characterization of teranthene: a singlet biradical polycyclic aromatic hydrocarbon having Kekulé structures. (2010) (219)
- Relationship between third-order nonlinear optical properties and magnetic interactions in open-shell systems: a new paradigm for nonlinear optics. (2007) (214)
- Electron correlation effects on the first hyperpolarizability of push-pull π-conjugated systems. (2011) (166)
- The computer calculation of Lie point symmetries of large systems of differential equations (1991) (163)
- Singlet Diradical Character from Experiment (2010) (147)
- Reference molecules for nonlinear optics: a joint experimental and theoretical investigation. (2012) (125)
- Two-way molecular switches with large nonlinear optical contrast. (2009) (121)
- Nonlinear optical properties of quasilinear conjugated oligomers, polymers and organic molecules (1997) (118)
- Theoretical Design of Open-Shell Singlet Molecular Systems for Nonlinear Optics (2015) (118)
- In silico optimization of merocyanine-spiropyran compounds as second-order nonlinear optical molecular switches. (2008) (117)
- Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell pi-conjugated systems. (2005) (117)
- Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: a systematic assessment for polydiacetylene and polybutatriene oligomers. (2008) (105)
- Giant Enhancement of the Second Hyperpolarizabilities of Open-Shell Singlet Polyaromatic Diphenalenyl Diradicaloids by an External Electric Field and Donor–Acceptor Substitution (2011) (103)
- Acido- and phototriggered NLO properties enhancement. (2005) (102)
- On the infinite‐dimensional symmetry group of the Davey–Stewartson equations (1988) (99)
- Ab initio investigation of doping-enhanced electronic and vibrational second hyperpolarizability of polyacetylene chains (2002) (97)
- Density-functional theory (hyper)polarizabilities of push-pull pi-conjugated systems: treatment of exact exchange and role of correlation. (2005) (94)
- Theoretical and Experimental Investigation of Electric Field Induced Second Harmonic Generation in Tetrathia[7]helicenes† (2008) (91)
- Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states (2008) (89)
- Signature of multiradical character in second hyperpolarizabilities of rectangular graphene nanoflakes (2010) (85)
- Oxazines: A New Class of Second-Order Nonlinear Optical Switches. (2016) (85)
- Large Off-Diagonal Contribution to the Second-Order Optical Nonlinearities of Λ-Shaped Molecules (2003) (85)
- Acido-triggered nonlinear optical switches: benzazolo-oxazolidines. (2007) (84)
- TDDFT investigation of the optical properties of cyanine dyes (2006) (83)
- Relationship between static vibrational and electronic hyperpolarizabilities of π-conjugated push–pull molecules within the two-state valence-bond charge-transfer model (1998) (82)
- Time-dependent Hartree–Fock schemes for analytical evaluation of the Raman intensities (2001) (81)
- Differences between the exact sum-over-states and the canonical approximation for the calculation of static and dynamic hyperpolarizabilities (1997) (81)
- Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene. (2007) (79)
- Second hyperpolarizabilities (gamma) of bisimidazole and bistriazole benzenes: diradical character, charged state, and spin state dependences. (2006) (77)
- Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems. (2010) (77)
- Time dependent density functional theory investigation of the resonance Raman properties of the julolidinemalononitrile push-pull chromophore in various solvents. (2007) (77)
- Origin of the enhancement of the second hyperpolarizability of singlet diradical systems with intermediate diradical character. (2006) (77)
- Calculations of Nonlinear Optical Properties for the Solid State (2003) (77)
- Resonance Raman scattering of rhodamine 6G as calculated by time-dependent density functional theory: vibronic and solvent effects. (2008) (74)
- Ab Initio Coupled Hartree−Fock Investigation of the Static First Hyperpolarizability of Model all-trans-Polymethineimine Oligomers of Increasing Size (1997) (73)
- Vibrational polarizability and hyperpolarizability of p-nitroaniline (1996) (72)
- Theoretical study on the second hyperpolarizabilities of phenalenyl radical systems involving acetylene and vinylene linkers: diradical character and spin multiplicity dependences. (2007) (71)
- Investigation on the Second-Order Nonlinear Optical Responses in the Keto−Enol Equilibrium of Anil Derivatives (2008) (69)
- An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra. (2007) (69)
- Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations (1999) (69)
- Evaluation of alternative sum-over-states expressions for the first hyperpolarizability of push-pull pi-conjugated systems. (2006) (69)
- Theoretical study on third-order nonlinear optical properties in hexagonal graphene nanoflakes: Edge shape effect (2009) (65)
- Solvent Effects on the Second-Order Nonlinear Optical Responses in the Keto−Enol Equilibrium of a 2-Hydroxy-1-naphthaldehyde Derivative (2010) (64)
- Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates (2000) (64)
- Spin Multiplicity Effects on the Second Hyperpolarizability of an Open-Shell Neutral π-Conjugated System (2004) (64)
- Correlated frequency-dependent electronic first hyperpolarizability of small push–pull conjugated chains (2000) (63)
- Multichromophoric dendrimers as single-photon sources: A single-molecule study (2004) (62)
- Role of collective modes in vibrational polarizabilities and hyperpolarizabilities of polyacetylene and other quasilinear polymers (1996) (62)
- Theoretical investigation of the dynamic first hyperpolarizability of DHA–VHF molecular switches (2009) (61)
- Theoretical study of the second-order nonlinear optical properties of [N]helicenes and [N]phenylenes. (2004) (61)
- Size dependences of the diradical character and the second hyperpolarizabilities in dicyclopenta-fused acenes: relationships with their aromaticity/antiaromaticity. (2011) (60)
- Assessing long-range corrected functionals with physically-adjusted range-separated parameters for calculating the polarizability and the second hyperpolarizability of polydiacetylene and polybutatriene chains. (2014) (60)
- Vibrational versus electronic first hyperpolarizabilities of π-conjugated organic molecules: an ab initio Hartree Fock investigation upon the effects of the nature of the linker (1999) (59)
- Second-harmonic generation in GFP-like proteins. (2008) (59)
- Linear and nonlinear polarizabilities of polydiacetylene and polybutatriene chains: An ab initio coupled Hartree–Fock investigation (1997) (57)
- Impact of Antidot Structure on the Multiradical Characters, Aromaticities, and Third-Order Nonlinear Optical Properties of Hexagonal Graphene Nanoflakes (2012) (57)
- Investigation of the UV/visible absorption spectra of merocyanine dyes using time-dependent density functional theory. (2006) (56)
- Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: treatment of exact exchange and role of correlation. (2006) (56)
- Ring Current Model and Anisotropic Magnetic Response of Cyclopropane. (2010) (55)
- Second Hyperpolarizability of Zethrenes (2007) (55)
- Theoretical investigation on the second hyperpolarizabilities of open-shell singlet systems by spin-unrestricted density functional theory with long-range correction: Range separating parameter dependence (2010) (54)
- Naphthidine di(radical cation)s-stabilized palladium nanoparticles for efficient catalytic Suzuki–Miyaura cross-coupling reactions (2008) (53)
- Theoretical approach to the design of organic molecular and polymeric nonlinear optical materials (2001) (53)
- Theoretical ab initio investigation of the dipole polarizabilities of oligothiophenes and polythiophene (1994) (53)
- Ab initio static polarizability and first hyperpolarizability of model polymethineimine chains. II. Effects of conformation and of substitution by donor/acceptor end groups (1997) (52)
- Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers (2000) (51)
- Improving the second-order nonlinear optical response of fluorescent proteins: the symmetry argument. (2013) (51)
- Multimode simulation of dimer absorption spectra from first principles calculations: application to the 3,4,9,10-perylenetetracarboxylic diimide dimer. (2009) (49)
- Evaluation of the Linear and Second-Order NLO Properties of Molecular Crystals within the Local Field Theory: Electron Correlation Effects, Choice of XC Functional, ZPVA Contributions, and Impact of the Geometry in the Case of 2-Methyl-4-nitroaniline. (2014) (48)
- On the aromatic character of 1,2-Dihydro-1,2-azaborine according to magnetic criteria (2010) (48)
- Nonlinear optical properties in open‐shell molecular systems (2016) (48)
- Theoretical design of substituted tetrathia-[7]-helicenes with large second-order nonlinear optical responses. (2004) (47)
- Third-order nonlinear optical properties of trigonal, rhombic and bow-tie graphene nanoflakes with strong structural dependence of diradical character (2009) (47)
- Symmetrical and nonsymmetrical chromophores with Tröger's base skeleton: chiroptical, linear, and quadratic nonlinear optical properties--a joint theoretical and experimental study. (2010) (46)
- Remarkable two-photon absorption in open-shell singlet systems. (2009) (46)
- Vibrational polarizability of polyacetylene chains (1994) (46)
- Effects of the nature and length of the π-conjugated bridge on the second-order nonlinear optical responses of push-pull molecules including 4,5-dicyanoimidazole and their protonated forms. (2011) (46)
- Major intermolecular effects on nonlinear electrical response in a hexatriene model of solid state polyacetylene (1999) (45)
- Theoretical study on second hyperpolarizabilities of singlet diradical square planar nickel complexes involving o-semiquinonato type ligands. (2008) (45)
- Time-dependent density functional theory investigation of the absorption and emission spectra of a cyanine dye (2007) (45)
- Open-shell characters and second hyperpolarizabilities of one-dimensional graphene nanoflakes composed of trigonal graphene units. (2011) (45)
- Identification of free radicals trapped in solid methacrylated resins (2003) (44)
- ZIF-8 as Nonlinear Optical Material: Influence of Structure and Synthesis (2016) (44)
- ELECTRON CORRELATION EFFECTS UPON THE STATIC (HYPER)POLARIZABILITIES OF PUSH-PULL CONJUGATED POLYENES AND POLYYNES (1997) (44)
- Møller–Plesset evaluation of the static first hyperpolarizability of polymethineimine (1998) (44)
- Second-Order Nonlinear Optical Properties of Multiaddressable Indolinooxazolidine Derivatives: Joint Computational and Hyper-Rayleigh Scattering Investigations (2017) (44)
- Simple Scheme To Evaluate Crystal Nonlinear Susceptibilities: Semiempirical AM1 Model Investigation of 3-Methyl-4-nitroaniline Crystal (2001) (44)
- Theoretical consideration of singlet open-shell character of polyperiacenes using Clar's aromatic sextet valence bond model and quantum chemical calculations (2012) (44)
- Mixed electric-magnetic second-order nonlinear optical response of helicenes. (2005) (43)
- Ab initio investigation on the second-order nonlinear optical responses in keto-enol equilibria of salicylideneanilines. (2007) (43)
- Time-dependent density functional theory simulation of UV/visible absorption spectra of zirconocene catalysts (2002) (43)
- From uncoupled to coupled Hartree–Fock polarizabilities of infinite polymeric chains. Pariser–Parr–Pople applications to the polyacetylene chains (1992) (43)
- Vibrations and soliton dynamics of positively charged polyacetylene chains (1997) (42)
- Diradical character dependences of the first and second hyperpolarizabilities of asymmetric open-shell singlet systems. (2013) (42)
- Assessment of DFT Exchange-Correlation Functionals for Evaluating the Multipolar Contributions to the Quadratic Nonlinear Optical Responses of Small Reference Molecules. (2012) (41)
- Third-order nonlinear optical properties of one-dimensional open-shell molecular aggregates composed of phenalenyl radicals. (2014) (41)
- Orientational analysis of dodecanethiol and p-nitrothiophenol SAMs on metals with polarisation-dependent SFG spectroscopy. (2010) (41)
- Evaluation of the molecular static and dynamic first hyperpolarizabilities (2014) (41)
- Second-Order ab Initio Møller−Plesset Study of Optimum Chain Length for Total (Electronic Plus Vibrational) β(−ωσ;ω1,ω2) of a Prototype Push-Pull Polyene (2001) (40)
- Hyper-Rayleigh scattering of neutral and charged helicenes (2005) (40)
- Polymorphic and Isomorphic Cocrystals of a N-Salicylidene-3-aminopyridine with Dicarboxylic Acids: Tuning of Solid-State Photo- and Thermochromism (2016) (40)
- Second-order nonlinear optical properties of fluorescent proteins for second-harmonic imaging (2009) (40)
- Theoretical investigation of the linear and second-order nonlinear susceptibilities of the 3-methyl-4-nitropyridine-1-oxyde (POM) crystal. (2004) (39)
- TDHF Evaluation of the Dipole-Quadrupole Polarizability and Its Geometrical Derivatives. (2005) (39)
- Analytical time-dependent Hartree–Fock schemes for the evaluation of the hyper-Raman intensities (2002) (39)
- Nonlinear Optical Switching Behavior in the Solid State: A Theoretical Investigation on Anils (2011) (39)
- Efficient treatment of the effect of vibrations on electrical, magnetic, and spectroscopic properties (2000) (39)
- Vibrational second hyperpolarizability of CH4−nFn molecules with n=0–4 (1998) (39)
- Determination of ab initio polarizabilities of polymers: Application to polyethylene and polysilane (1992) (39)
- (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers (2011) (38)
- First and second hyperpolarizabilities of donor–acceptor disubstituted diphenalenyl radical systems (2007) (38)
- Description of reflection-generated polytopes using decorated Coxeter diagrams (1995) (37)
- Theoretical investigation on 1H and 13C NMR chemical shifts of small alkanes and chloroalkanes. (2006) (37)
- Finite-Field Spin-Flip Configuration Interaction Calculation of the Second Hyperpolarizabilities of Singlet Diradical Systems. (2007) (37)
- Origin of the enhancement of the second hyperpolarizabilities in open-shell singlet transition-metal systems with metal-metal multiple bonds (2011) (37)
- Investigation of the linear and second-order nonlinear optical properties of molecular crystals within the local field theory. (2013) (37)
- Theoretical investigation on the polarizability and second hyperpolarizability of polysilole (2009) (37)
- All-Conjugated ABC-block-copolymer Formation with a Varying Sequence via an Unassociated Catalyst (2014) (37)
- Prediction of Vibronic Coupling and Absorption Spectra of Dimers from Time-Dependent Density Functional Theory: The Case of a Stacked Streptocyanine. (2008) (36)
- Bond length alternation effects on the static electronic polarizability and second hyperpolarizability of polyacetylene chains (1999) (35)
- Linear and nonlinear optical properties of arylvinyldiazine dyes: A theoretical investigation (2014) (34)
- Theoretical chemistry in Belgium (2013) (34)
- Linear and second-order nonlinear optical properties of ionic organic crystals. (2014) (34)
- Experimental and theoretical investigation of the Raman and hyper-Raman spectra of acetonitrile and its derivatives. (2006) (34)
- Strong Two-Photon Circular Dichroism in Helicenes: A Theoretical Investigation. (2008) (34)
- Calculation of Static Zero-Point Vibrational Averaging Corrections and Other Vibrational Curvature Contributions to Polarizabilities and Hyperpolarizabilities Using Field-Induced Coordinates (2000) (33)
- Linear, cyclic, and Möbius strip polyacenes: The influence of the topology on the size-dependent HOMO–LUMO energy gap (2001) (33)
- Ab initio coupled and uncoupled Hartree–Fock calculations of the polarizabilities of finite and infinite polyacetylene chains (1993) (33)
- Giant electric field effect on the second hyperpolarizability of symmetric singlet diradical molecules. (2010) (33)
- Modeling the electric field third-order nonlinear responses of an infinite aggregate of hexatriene chains using the electrostatic interaction model. (2005) (32)
- Finding optimal finite field strengths allowing for a maximum of precision in the calculation of polarizabilities and hyperpolarizabilities (2013) (32)
- Theoretical investigation of the second-order nonlinear optical properties of helical pyridine-pyrimidine oligomers. (2006) (32)
- Pushing the Lewis Acidity Boundaries of Boron Compounds With Non-Planar Triarylboranes Derived from Triptycenes. (2019) (32)
- Theoretical calculations and experimental measurements of the vibrational response of p-NTP SAMs: an orientational analysis (2010) (31)
- Second‐order Nonlinear Optical Susceptibilities and Refractive Indices of Organic Crystals from a Multiscale Numerical Simulation Approach (2014) (31)
- Ab initio investigation of the sum-frequency hyperpolarizability of small chiral molecules (2000) (31)
- Long-range effects in optimizing the geometry of stereoregular polymers. I. Formalism (1999) (31)
- Third-Order Nonlinear Optical Properties of Asymmetric Non-Alternant Open-Shell Condensed-Ring Hydrocarbons: Effects of Diradical Character, Asymmetricity, and Exchange Interaction (2016) (30)
- Theoretical simulation of vibrational sum-frequency generation spectra from density functional theory: application to p-nitrothiophenol and 2,4-dinitroaniline. (2009) (30)
- Intermolecular interaction effects on the second hyperpolarizability of open-shell singlet diphenalenyl radical dimer (2008) (30)
- Erratum: “Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains” [J. Chem. Phys. 109, 10489 (1998)] (1999) (29)
- Resonance Raman spectra and Raman excitation profiles of rhodamine 6G from time-dependent density functional theory. (2008) (29)
- Third-order nonlinear optical properties of open-shell supermolecular systems composed of acetylene linked phenalenyl radicals. (2011) (29)
- Enhanced open-circuit voltage in polymer solar cells by dithieno[3,2-b:2′,3′-d]pyrrole N-acylation (2014) (29)
- Approximate spin-projected spin-unrestricted density functional theory method: Application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models (2010) (29)
- Fluorination as an effective tool to increase the open-circuit voltage and charge carrier mobility of organic solar cells based on poly(cyclopenta[2,1-b:3,4-b′]dithiophene-alt-quinoxaline) copolymers (2015) (29)
- Erratum to: (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers (2011) (28)
- Explicit versus implicit solvation effects on the first hyperpolarizability of an organic biphotochrome. (2015) (28)
- Second-Order Nonlinear Optical Properties of a Dithienylethene-Indolinooxazolidine Hybrid: A Joint Experimental and Theoretical Investigation. (2015) (28)
- Determination of the bond length alternation of polyacetylene, polydiacetylene and polybutatriene from MP2 oligomeric investigations (1999) (28)
- From molecular to macroscopic engineering: shaping hydrogen-bonded organic nanomaterials. (2011) (28)
- Circular dichroism of helical structures using semiempirical methods. (2007) (27)
- Analysis of the vibrational static and dynamic second hyperpolarizabilities of polyacetylene chains (1997) (27)
- Large effect of dopant level on second hyperpolarizability of alkali-doped polyacetylene chains (2005) (27)
- Investigation of the resonance Raman spectra and excitation profiles of a monometallic ruthenium(II) [Ru(bpy)2(HAT)]2+ complex by time-dependent density functional theory. (2010) (27)
- Electrostatic interaction schemes for evaluating the polarizability of silicon clusters. (2009) (27)
- Ab initio determination of polarizabilities per subunit in polymeric systems using the polarization propagator: Application to model hydrogen chains (1993) (27)
- A joined theoretical-experimental investigation on the 1H and 13C NMR signatures of defects in poly(vinyl chloride). (2008) (27)
- Second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems : Intersite interaction effects on the average diradical character and size dependences of γ (2006) (27)
- Challenging compounds for calculating hyperpolarizabilities: p-quinodimethane derivatives. (2013) (27)
- Pisot-cyclotomic quasilattices and their symmetry semigroups (1998) (26)
- Aromaticity as a Guiding Concept for Spectroscopic Features and Nonlinear Optical Properties of Porphyrinoids (2018) (26)
- Electron correlation effects on the static longitudinal second hyperpolarizability of polymeric chains. Mo/ller–Plesset perturbation theory investigation of hydrogen model chains (1996) (26)
- Orientation of thiophenol adsorbed on silver determined by nonlinear vibrational spectroscopy of the carbon skeleton (2004) (26)
- Second-order nonlinear optical coefficient of polyphosphazene-based materials: a theoretical study. (2004) (26)
- Polarization effects on the hyper-Raman spectra of carbon tetrachloride: a joint experimental-theoretical study. (2004) (26)
- Vibrational Raman optical activity of π‐conjugated helical systems: Hexahelicene and heterohelicenes (2009) (25)
- Theoretical determination of the vibrational Raman optical activity signatures of helical polypropylene chains. (2006) (25)
- Analytical time-dependent Hartree-Fock evaluation of the dynamic zero-point vibrationally averaged (ZPVA) first hyperpolarizability (2003) (25)
- Effect of the dynamical disorder on the second-order nonlinear optical responses of helicity-encoded polymer strands. (2009) (24)
- How the Second-Order Nonlinear Optical Response of the Collagen Triple Helix Appears: A Theoretical Investigation (2014) (24)
- Understanding the Second-Order Nonlinear Optical Properties of One-Dimensional Ruthenium(II) Ammine Complexes (2013) (24)
- Second hyperpolarizability of phenalenyl radical system involving acetylene π-conjugated bridge (2006) (24)
- QTAIM-Based Scheme for Describing the Linear and Nonlinear Optical Susceptibilities of Molecular Crystals Composed of Molecules with Complex Shapes (2016) (24)
- Theoretical investigation on bridged triarylamine helicenes: UV/visible and circular dichroism spectra (2007) (24)
- Enhancement of the third-order nonlinear optical properties in open-shell singlet transition-metal dinuclear systems: effects of the group, of the period, and of the charge of the metal atom. (2012) (24)
- Structural properties of doped polyacetylene chains: a comparative theoretical investigation using Hartree–Fock, Møller–Plesset second-order perturbation theory, and density functional theory approaches (2004) (23)
- Theoretical Insight into the Second-Order NLO Response of the Bis{4-[2-(4-pyridyl)ethenyl]benzoato}-zinc(II) Metal–Organic Framework (2012) (23)
- Ab initio dynamic polarizabilities of polymers. I. Hydrogen chain models (1996) (23)
- Full configuration interaction calculations of the second hyperpolarizabilities of the H4 model compound: summation-over-states analysis and interplay with diradical characters. (2012) (23)
- Structure and nonlinear electrical properties of squaric acid derivatives: a theoretical study of the conformation and deprotonation effects (2000) (23)
- Theoretical and experimental investigation of the structural and spectroscopic properties of coumarin 343 fluoroionophores. (2010) (23)
- Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines. (2020) (22)
- The first hyperpolarizability of nitrobenzene in benzene solutions: investigation of the effects of electron correlation within the sequential QM/MM approach. (2015) (22)
- Optimizing the geometry of stereoregular polymers. III. Polyyne and the basis set quasi-linear dependence (2000) (22)
- A three-step synthetic approach to asymmetrically functionalized 4H-cyclopenta[2,1-b:3,4-b']dithiophenes. (2010) (22)
- Second hyperpolarizabilities of singlet polycyclic diphenalenyl radicals: effects of the nature of the central heterocyclic ring and substitution to diphenalenyl rings. (2007) (22)
- Electrostatic modeling of the linear optical susceptibilities of 2-methyl-4-nitroaniline, m-nitroaniline, 3-methyl-4-nitropyridine N-oxide and 2-carboxylic acid-4-nitropyridine-1-oxide crystals (2010) (22)
- Vibrational and electronic second hyperpolarizabilities of all-trans polysilane chains (1998) (22)
- Comment on "physical limits on electronic nonlinear molecular susceptibilities". (2005) (21)
- Fingerprint of Aromaticity and Molecular Topology on the Photophysical Properties of Octaphyrins (2019) (21)
- A joint theoretical-experimental investigation of the Faraday effect in benzene, toluene, and p-xylene. (2006) (21)
- Theoretical investigation on the linear and nonlinear susceptibilities of urea crystal. (2008) (21)
- First hyperpolarizability of H–(BN)N–H oligomers: analysis of geometry, asymmetry and delocalization effectsElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b108044j/ (2002) (21)
- Intramolecular charge transfer and first-order hyperpolarizability of planar and twisted sesquifulvalenes (2002) (21)
- Enhancement of second hyperpolarizabilities in open-shell singlet slipped-stack dimers composed of square planar nickel complexes involving o-semiquinonato type ligands. (2011) (21)
- Ab initio determination of the vibrational and electronic first hyperpolarizabilities of reference compounds for non-linear optical (NLO) applications 3-Methyl 4-nitropyridine 1-oxide (POM) and N-(4-nitrophenyl)-(L)-prolinol (NPP) (1998) (21)
- Assessing Density Functional Theory Approaches for Predicting the Structure and Relative Energy of Salicylideneaniline Molecular Switches in the Solid State (2017) (21)
- The Odd Electron Density Is the Guide toward Achieving Organic Molecules with Gigantic Third-Order Nonlinear Optical Responses (2012) (20)
- Electronic excitations and first hyperpolarizability of 2‐methyl‐4‐nitroaniline clusters (2002) (20)
- Long-range effects in optimizing the geometry of stereoregular polymers. II. Hydrogen fluoride chains as a working example (1999) (20)
- Conformation-controlled networking of H-bonded assemblies on surfaces. (2009) (20)
- Ab initio Hartree-Fock Investigation of π-Conjugated Compounds Presenting Large β v /β e Ratio: Merocyanines (1998) (20)
- Second-order nonlinear optical properties of Stenhouse photoswitches: insights from density functional theory. (2018) (19)
- Vibrational raman optical activity as a mean for revealing the helicity of oligosilanes: a quantum chemical investigation. (2005) (19)
- An ab initio time-dependent Hartree–Fock study of solvent effects on the polarizability and second hyperpolarizability of polyacetylene chains within the polarizable continuum model (1998) (19)
- Analysis of the sign reversal of the second-order molecular polarizability in polymethineimine chains (2001) (19)
- Curvature versus nuclear relaxation contributions to the static vibrational polarizability of polyacetylene chains (1996) (19)
- Coupled‐perturbed Hartree–Fock treatment of infinite periodic systems: Application to static polarizabilities and hyperpolarizabilities of polydiacetylene, polybutatriene, and interacting pairs of polyacetylene chains (2002) (19)
- Predicting Keto-Enol Equilibrium from Combining UV/Visible Absorption Spectroscopy with Quantum Chemical Calculations of Vibronic Structures for Many Excited States. A Case Study on Salicylideneanilines. (2018) (19)
- Amylose–Vanillin Complexation Assessed by a Joint Experimental and Theoretical Analysis (2011) (19)
- Nonlinear optical properties of flavylium salts: a quantum chemical study. (2010) (19)
- Facile synthesis and characterization of naphthidines as a new class of highly nonplanar electron donors giving robust radical cations. (2006) (19)
- Polarizabilities and second hyperpolarizabilities of hydrogen chains using the spin-component-scaled Møller–Plesset second-order method† (2009) (19)
- Implementation in the Pyvib2 program of the localized mode method and application to a helicene (2012) (19)
- Enhanced Intramolecular Charge Transfer in New Type Donor-Acceptor Substituted Perylenes (2012) (19)
- A multistate pH-triggered nonlinear optical switch. (2014) (18)
- Static first hyperpolarizability of small all-trans polymethincimine oligomers. Basis set and electron correlation effects (1998) (18)
- Double harmonic vibrational second hyperpolarizabilities of polyyne chains (1998) (18)
- Model calculations of the first hyperpolarisability per unit cell of finite and infinite polymethineimine chains (1995) (18)
- QM/MM investigation of the concentration effects on the second-order nonlinear optical responses of solutions. (2014) (18)
- Vibrational frequencies of diatomic molecules from Car and Parrinello molecular dynamics (1997) (18)
- Which charge definition for describing the crystal polarizing field and the χ((1)) and χ((2)) of organic crystals? (2015) (18)
- Elucidating Batch-to-Batch Variation Caused by Homocoupled Side Products in Solution-Processable Organic Solar Cells (2016) (18)
- Simulation of the UV/Visible Absorption Spectra of Fluorescent Protein Chromophore Models (2017) (17)
- Theoretical design of the molecular structure of bent-core mesogens with large second-order nonlinear optical properties. (2012) (17)
- Dynamical Behavior and Second Harmonic Generation Responses in Acido-Triggered Molecular Switches (2018) (17)
- Ab initio longitudinal polarizabilities of conjugated stereoregular polymers with a carbon backbone (1994) (17)
- Zero-point vibrational averaging correction for second harmonic generation in para-nitroaniline (2003) (17)
- Hyperpolarizability density analysis of the enhancement of second hyperpolarizability of π-conjugated oligomers by intermolecular interaction (2005) (17)
- MP2 correlation effects upon the electronic and vibrational properties of polyyne (2001) (17)
- Frequency dispersion of the first hyperpolarizabilities of reference molecules for nonlinear optics. (2015) (17)
- Density functional theory investigation of the stereochemistry effects on 1H and 13C NMR chemical shifts of poly(vinyl chloride) oligomers (2005) (17)
- Static vibrational polarizability of all-trans polyethylene and polysilane (1995) (17)
- A joined theoretical–experimental investigation on the 1H and 13C NMR chemical shifts of chloro-alkenes (2007) (16)
- Vibrational frequencies of H 2O and CO 2 from Car-Parrinello molecular dynamics (1998) (16)
- In Situ Monitoring of the Self-Assembly of p-Nitroanilino Terminated Thiol on Gold: a Study by IR-vis Sum-Frequency Generation Spectroscopy (1999) (16)
- Time‐dependent density functional theory simulation of hyper‐Raman spectra (2006) (16)
- Electronic first hyperpolarizability of polymethineimine chains with donor and acceptor groups (1996) (16)
- Analysis of vibrational Raman optical activity signatures of the (TG)(N) and (GG)(N) conformations of isotactic polypropylene chains in terms of localized modes. (2010) (16)
- A theoretical study on quasi-one-dimensional open-shell singlet ladder oligomers: multi-radical nature, aromaticity and second hyperpolarizability (2017) (15)
- J-complexes of retinol formed within the nanoparticles prepared from microemulsions (2008) (15)
- Ab initio investigation of the static polarizability of planar and twisted infinite polythiophene chains (1994) (15)
- Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach (2012) (15)
- Second-Order Nonlinear Optical Susceptibilities of Metal–Organic Frameworks Using a Combined Local Field Theory/Charge Embedding Electrostatic Scheme (2016) (15)
- Electronic properties of flavins: Implications on the reactivity and absorption properties of flavoproteins (1997) (15)
- Investigation of polyethylene helical conformations: Theoretical study by vibrational Raman optical activity (2006) (15)
- ONIOM Investigation of the Second-Order Nonlinear Optical Responses of Fluorescent Proteins. (2018) (15)
- Nonlinear Optical Contrast in Azobenzene-Based Self-Assembled Monolayers (2019) (15)
- Large vibrational nonlinear optical properties ofC60:A combined Hartree-Fock/density-functional approach (2000) (15)
- Investigation of the Electronic Excited-State Equilibrium Geometries of Three Molecules Undergoing ESIPT: A RI-CC2 and TDDFT Study. (2017) (14)
- Calculating the second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine N-oxide, 2-carboxylic acid-4-nitropyridine-1-oxide, 2-methyl-4-nitroaniline, and m-nitroaniline crystals (2011) (14)
- Acido-triggered switching of the second-order nonlinear optical properties of a ferrocenyl-containing indolino-oxazolidine derivative (2019) (14)
- Theoretical investigation of the first hyperpolarizability redox-switching in a ruthenium complex (2013) (14)
- Emergence of Nonlinear Optical Activity by Incorporation of a Linker Carrying the p-Nitroaniline Motif in MIL-53 Frameworks (2017) (14)
- Quantum Chemical Methods for Predicting and Interpreting Second-Order Nonlinear Optical Properties: From Small to Extended π-Conjugated Molecules (2018) (14)
- Ab initio band structure of polymethineimine isomers (1998) (14)
- Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems. (2017) (14)
- Beta sheets with a twist: the conformation of helical polyisocyanopeptides determined by using vibrational circular dichroism. (2013) (14)
- Electron propagator theory and application (1995) (14)
- Molecule orientation in self-assembled monolayers determined by infrared-visible sum-frequency generation spectroscopy (2004) (14)
- Investigation of the configuration of alkyl phenyl ketone phenylhydrazones from ab initio 1H NMR chemical shifts. (2003) (14)
- Erratum to `Hyper-Rayleigh scattering of neutral and charged helicenes' [Chem. Phys. Lett. 412 (2005) 275] (2006) (13)
- Faraday Effect in Stacks of Aromatic Molecules (2017) (13)
- Copolymerization Effects upon the Second-Order NLO Responses of Polyacetylene/Polymethineimine (2003) (13)
- N-acyl-dithieno[3,2-b:2’,3’-d]pyrrole-based low bandgap copolymers affording improved open-circuit voltages and efficiencies in polymer solar cells (2015) (13)
- SCC-DFTB calculation of the static first hyperpolarizability: from gas phase molecules to functionalized surfaces. (2013) (13)
- A Structural Analysis of Spiropyran and Spirooxazine Compounds and Their Polymorphs (2017) (13)
- Evaluation of Aromaticity for Open-Shell Singlet Dicyclopenta-Fused Acenes and Polyacenes Based on a Magnetically Induced Current. (2018) (13)
- Effect of solid-state interactions on the vibrational hyperpolarizability of all-trans polyacetylene chains from ab initio Hartree–Fock calculations (1998) (13)
- Nonlinear Optical Molecular Switches for Alkali Ion Identification (2014) (13)
- Polarizability and second hyperpolarizability of open-shell π-conjugated compounds from spin projection method calculations (2005) (13)
- Theoretical study on the diradical characters and third-order nonlinear optical properties of cyclic thiazyl diradical compounds (2013) (13)
- Quantum-chemistry simulations of second-harmonic and sum-frequency generation of organic layers (2002) (13)
- Tetraphenylborate Anion Induces Photochromism in N-Salicylideneamino-1-alkylpyridinium Derivatives Through Formation of Tetra-Aryl Boxes (2018) (12)
- Electronic and vibrational first hyperpolarizabilities of polymethineimine oligomers (2000) (12)
- Second hyperpolarizabilities of polycyclic diphenalenyl radicals: Effects of para/ortho-quinoid structures and central ring modification (2006) (12)
- Analytic ab initio determination of the elastic modulus in stereoregular polymers: Analytical integral derivatives, long-range effects, implementation, and examples (2003) (12)
- Resonant Raman spectra of molecules with diradical character: multiconfigurational wavefunction investigation of neutral viologens. (2014) (12)
- Model calculations of polarizabilities of polyene chains: Oligomers and infinite polymers (1990) (12)
- Functionalized Dithienylthiazolo[5,4-d]thiazoles For Solution-Processable Organic Field-Effect Transistors (2012) (12)
- Second-Order Nonlinear Optical Properties of an Amphiphilic Dye Embedded in a Lipid Bilayer. A Combined Molecular Dynamics - Quantum Chemistry Study. (2020) (12)
- Theoretical Assessment of New Molecules for Second-Order Nonlinear Optics (2011) (12)
- Intramolecular [3 + 2] Cycloaddition Reactions of Unsaturated Nitrile Oxides. A Study from the Perspective of Bond Evolution Theory (BET). (2018) (12)
- One- and two-photon absorptions in open-shell singlet systems (2012) (12)
- First Principles Investigation of the Polarizability and First Hyperpolarizability of Anhydride Derivatives (2019) (12)
- Theoretical Assessment of the Second-Order Nonlinear Optical Responses of Lindqvist-Type Organoimido Polyoxometalates. (2019) (12)
- Charge distributions in polyacetylene chains containing a positively charged defect (2005) (12)
- Comment on “Calculation of ab initio dynamic hyperpolarizabilities of polymers” [J. Chem. Phys. 110, 2717 (1999)] (2000) (12)
- Exploratory Pariser-Parr-Pople investigation of the static first hyperpolarizability of polymethineimine chains (1996) (12)
- Analytic ab initio determination of the IR intensities in stereoregular polymers (2003) (12)
- Study of excited states of polyethylene in the Hartree–Fock, Tamm–Dancoff, and random‐phase approximations (1995) (12)
- Pigment violet 19 - a test case to define a simple method to simulate the vibronic structure of absorption spectra of organic pigments and dyes in solution. (2015) (11)
- Analysis of the Resonant Raman Spectra of Viologens and of Their Radical Cations Using Range-Separated Hybrid Density Functionals (2014) (11)
- Molecular orbital expressions for approximate uncoupled Hartree-Fock second hyperpolarizabilities. A Pariser-Parr-Pople assessment for model polyacetylene chains (1995) (11)
- Theoretical investigation of the EPR hyperfine coupling constants in amino derivatives. (2007) (11)
- Spectroscopic and second-order nonlinear optical properties of Ruthenium(ii) complexes: a DFT/MRCI and ADC(2) study. (2015) (11)
- NONLINEAR OPTICAL PROPERTIES OF mSTRAWBERRY AND mCHERRY FOR SECOND HARMONIC IMAGING (2010) (11)
- Möbius strip versus linear and cyclic polyacenes: a Hückel and semiempirical investigation (2001) (11)
- Combined experimental and theoretical study on the Raman and Raman optical activity signatures of pentamethylundecane diastereoisomers. (2010) (11)
- Theoretical study on the second hyperpolarizability of open-shell singlet one-dimensional systems with a charged defect (2008) (11)
- Self-Assembled Film Organization in Fast Microcontact Printing Investigated by Sum Frequency Generation Spectroscopy (2009) (11)
- Nonlinear optical properties of spincoated films of chiral polythiophenes (2005) (10)
- Investigation of the frequency‐dispersion effects on the Raman spectra of small polyenes (2002) (10)
- Acidochromic spiropyran–merocyanine stabilisation in the solid state (2018) (10)
- Density functional study of the static longitudinal polarizability of model polymeric chains (1995) (10)
- Theoretical design of molecular photo- and acido-triggered non-linear optical switches (2006) (10)
- Equatorial ligand effects on the diradical character dependence of the second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes (2013) (10)
- Ab initio calculations of doubly resonant sum-frequency generation second-order polarizabilities of LiH (2003) (10)
- Polarizabilities and hyperpolarizabilities (2009) (10)
- Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems (2012) (10)
- Tuning Electronic and Morphological Properties for High‐Performance Wavelength‐Selective Organic Near‐Infrared Cavity Photodetectors (2021) (9)
- Selective detection of the antigenic polar heads of model lipid membranes supported on metals from their vibrational nonlinear optical response (2010) (9)
- Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems (2002) (9)
- Open-shell character and second hyperpolarizabilities of one-dimensional chromium(II) chains: size dependence and bond-length alternation effect. (2014) (9)
- Comment on “Electronic versus vibrational optical nonlinearities of push–pull polymers” by V. Chernyak, S. Tretiak and S. Mukamel (2000) (9)
- Analysis of the VROA signals of helical heptasilanes using an atomistic approach (2006) (9)
- Density functional theory investigation of the alkylating strength of organoaluminum co‐catalysts for Ziegler–Natta polymerization (2006) (9)
- Pushing the Lewis Acidity Boundaries of Boron Compounds With Non‐Planar Triarylboranes Derived from Triptycenes (2019) (9)
- Theoretical Study on Third-Order Nonlinear Optical Property of One-Dimensional Cyclic Thiazyl Radical Aggregates: Intermolecular Distance, Open-Shell Nature, and Spin State Dependences (2018) (9)
- Controlled Generation of 9-Boratriptycene by Lewis Adduct Dissociation: Accessing a Unique Non-Planar Triarylborane. (2020) (9)
- Second-order nonlinear optical responses of heptahelicene and heptathiahelicene derivatives (2016) (9)
- Joint theoretical experimental investigation of the electron spin resonance spectra of nitroxyl radicals: application to intermediates in in situ nitroxide mediated polymerization (in situ NMP) of vinyl monomers. (2008) (9)
- Combining Benzazolo-Oxazolidine Twins toward Multi-state Nonlinear Optical Switches. (2021) (9)
- Convergence of exchange lattice summations in direct-space polymer calculations (2002) (9)
- Tuning Nonlinear Optical Properties by Altering the Diradical and Charge-Transfer Characteristics of Chichibabin's Hydrocarbon Derivatives. (2017) (9)
- Switching of the Nonlinear Optical Responses of Anil Derivatives: From Dilute Solutions to the Solid State (2016) (8)
- Ab initio investigation of the vibrational hyper-Raman spectra of ethylene, ethane, and dimethyl ether (2004) (8)
- Fingerprints for structural defects in poly(thienylene vinylene) (PTV): a joint theoretical-experimental NMR study on model molecules. (2011) (8)
- Simulation of UV/visible absorption spectra of (α-diimine)nickel(II) catalysts by time-dependent density functional theory (2005) (8)
- PPV Polymerization through the Gilch Route: Diradical Character of Monomers. (2015) (8)
- Origin of the Surface-Induced First Hyperpolarizability in the C60/SiO2 System: SCC-DFTB Insight. (2014) (8)
- Pseudo linear-dependence and long-range interaction effects on the polarizability and hyperpolarizabilities of stereoregular polymers (2003) (8)
- Sum‐frequency generation first hyperpolarizability from time‐dependent Hartree–Fock method (2001) (8)
- Vibrational second hyperpolarizability of symmetrically substituted `quadrupolar' π-conjugated systems (2000) (8)
- Ab initio determination of the nuclear relaxation contribution to the second hyperpolarizability of carbon disulfide (1998) (8)
- Theoretical investigation of vibrational sum-frequency generation signatures of functionalized H-Si(111) (2015) (8)
- Finding the optimal exchange-correlation functional to describe the excited state properties of push-pull organic dyes designed for thermally activated delayed fluorescence. (2020) (8)
- Merocyanines in a Halogen-Bonded Network Involving Inorganic Building Blocks (2020) (8)
- Erratum: "Linear and second-order nonlinear optical properties of ionic organic crystals" [J. Chem. Phys. 141, 104109 (2014)]. (2015) (8)
- Enhancement of the second hyperpolarizability by dσ electrons in one-dimensional tetrametallic transition-metal systems (2012) (8)
- The convergence of the direct lattice sums in the random phase approximation method applied to periodic infinite systems (1993) (8)
- All-polymer solar cells based on photostable bis(perylene diimide) acceptor polymers (2019) (7)
- Towards modelling the vibrational signatures of functionalized surfaces: carboxylic acids on H–Si(111) surfaces (2012) (7)
- Dimerization versus complexation of triethylaluminum and diethylaluminum chloride: an ab initio determination of structures, energies of formation, and vibrational spectra (1998) (7)
- Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A. (2020) (7)
- Theoretical design of sulfinate-based ferroelectric liquid crystals displaying second-order nonlinear optical properties (2007) (7)
- Natural orbital functional calculations of molecular polarizabilities and second hyperpolarizabilities. The hydrogen molecule as a test case (2014) (7)
- Modelisation of the Electric Field Linear Response of an Infinite Aggregate of All-Trans Hexatriene Chains by Electrostatic Interaction Model (2004) (7)
- Coupled cluster evaluation of the frequency dispersion of the first and second hyperpolarizabilities of water, methanol, and dimethyl ether. (2016) (7)
- Hybridization effect upon the vibrational second hyperpolarizability: An ab initio study of acetylene, ethylene, and ethane (2000) (7)
- Axial ligand effects on the diradical characters and second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes (2014) (7)
- Diradical character dependence of third-harmonic generation spectra in open-shell singlet systems (2015) (7)
- Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction (2001) (7)
- A joint theoretical and experimental investigation on the 13C and 1H NMR chemical shifts of coumarin derivatives (2010) (6)
- Electron donor solvent effects on the (hyper)polarizabilities of a singlet diradical molecule involving a boron atom (2009) (6)
- Effective molecular polarizabilities and hyperpolarizabilities in all-trans hexatriene clusters (2003) (6)
- Feature issue introduction: chirality in optics (2014) (6)
- The effect of halogenation on PBDTT-TQxT based non-fullerene polymer solar cells – Chlorination vs fluorination (2020) (6)
- Combined experimental–theoretical NMR study on 2,5‐bis(5‐aryl‐3‐hexylthiophen‐2‐yl)‐thiazolo[5,4‐d]thiazole derivatives for printable electronics (2012) (6)
- Vibrational sum-frequency generation activity of a 2,4-dinitrophenyl phospholipid hybrid bilayer: retrieving orientational parameters from a DFT analysis of experimental data. (2013) (6)
- Nonlinear optical responses of self-assembled monolayers functionalized with indolino-oxazolidine photoswitches. (2018) (6)
- Benzo[1,2-b:4,5-b']dithiophene as a weak donor component for push-pull materials displaying thermally activated delayed fluorescence or room temperature phosphorescence (2020) (6)
- Static electronic and vibrational polarizabilities of poly(dimethylsilane) chains (1997) (6)
- Nonresonant frequency dispersion of the electronic second hyperpolarizability of all‐trans polysilane chains: An ab initio TDHF oligomeric approach (1998) (6)
- Theoretical study on the diradical characters and third-order nonlinear optical properties of transition-metal heterodinuclear systems (2013) (6)
- Synthetic, Optical and Theoretical Study of Alternating Ethylenedioxythiophene-Pyridine Oligomers: Evolution from Planar Conjugated to Helicoidal Structure towards a Chiral Configuration. (2016) (6)
- Long‐range effects in optimizing the geometry of stereoregular polymers—IV: Explicit determination of the helical angle (2001) (6)
- Quantum chemical evaluation of the knee angle in the (5,5) - (9,0) coiled carbon tubule (1996) (6)
- Near-Infrared BODIPY-Acridine Dyads Acting as Heavy-Atom-Free Dual-Functioning Photosensitizers. (2020) (6)
- Challenging compounds for calculating molecular second hyperpolarizabilities: the triplet state of the trimethylenemethane diradical and two derivatives. (2016) (6)
- Towards the Calculations of Polarizabilities of Stereoregular Polymers (1999) (6)
- Controlled Generation of 9‐Boratriptycene by Lewis Adduct Dissociation: Accessing a Non‐Planar Triarylborane (2020) (5)
- Second-order nonlinear optical properties of Λ-shaped pyrazine derivatives (2021) (5)
- Unraveling the Electric Field-Induced Second Harmonic Generation Responses of Stilbazolium Ion Pairs Complexes in Solution Using a Multiscale Simulation Method (2020) (5)
- Theoretical investigation of the chain length effects on the NMR chemical shifts of oligomers (2006) (5)
- Efficient computation of electron-repulsion integrals in ab initio studies of polymeric systems (1993) (5)
- Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction (2001) (5)
- Are Fully-Conjugated Expanded Indenofluorenes Analogues and Diindeno[n]thiophene Derivatives Diradicals? A Simplified (Spin-Flip) Time-Dependent Density Functional Theory [(SF-)sTD-DFT] Study. (2019) (5)
- Theoretical investigation of Raman optical activity signatures of Tröger's base. (2011) (5)
- New Insights into Photochromic Properties of N-Salicylideneaniline Derivatives Using a Cocrystal Engineering Approach (2019) (5)
- Second Harmonic Generation Responses of Ion Pairs Forming Dimeric Aggregates. (2021) (5)
- Effects of Empirical Dispersion Energy on the Geometrical Parameters and Relative Energy of a Salicylideneaniline Molecular Switch in the Solid State (2018) (5)
- Elongation method and supermolecule approach for the calculation of nonlinear susceptibilities. Application to the 3-Methyl-4-Nitropyridine 1-Oxide and 2-Methyl-4-Nitroaniline crystals (2006) (5)
- Reaction of 4H-cyclopenta[2,1-b:3,4-b′]dithiophenes with NBS—a route toward 2H-cyclopenta[2,1-b:3,4-b′]dithiophene-2,6(4H)-diones (2013) (5)
- On the convergence of the exchange‐like sums in the random phase approximation applied to stereoregular polymers (1995) (5)
- Unravelling the Effects of Cholesterol on the Second-Order Nonlinear Optical Responses of Di-8-ANEPPS Dye Embedded in Phosphatidylcholine Lipid Bilayers. (2021) (5)
- Density functional theory investigation of the electronic and optical properties of metallo-phthalocyanine derivatives (2021) (5)
- Density Functional Theory Investigation of the Binding of ThioTEPA to Purine Bases: Thermodynamics and Bond Evolution Theory Analysis. (2020) (5)
- Semiempirical time-dependent unrestricted Hartree–Fock approach for the determination of molecular linear and nonlinear optical properties (2004) (5)
- Theoretical insight into the inelastic electron tunneling spectra of an anil derivative. (2013) (4)
- Effects of the basis set and of the exchange-correlation functional on the Inelastic Electron Tunneling signatures of 1,4-benzenedithiol. (2014) (4)
- Nanostructured Cocrystals of a Borazine with [60]Fullerene (2012) (4)
- Theoretical investigation of curved π‐conjugated fullerene flakes: open‐shell character, aromaticity, and third‐order nonlinear optical property (2017) (4)
- Taming the Lewis Superacidity of Non-Planar Boranes: C-H Bond Activation and Non-Classical Binding Modes at Boron. (2021) (4)
- A coloring tool for spiropyrans: solid state metal–organic complexation versus salification (2019) (4)
- A Singlet Biradical Polycyclic Aromatic Hydrocarbon (2010) (4)
- Trivalent organophosphorus reagent induced pinacol rearrangement of 4H-cyclopenta[2,1-b:3,4-b′]dithiophen-4-one (2013) (4)
- About the relations between polarizability and Hartree—Fock instabilities. Part 1. The hydrogen molecule (1995) (4)
- Experimental and theoretical determination of the first-order hyperpolarizability of photo- and acidochromic indolino[2,1-b]oxazolidines (2005) (4)
- The Impact of Acceptor-Acceptor Homocoupling on the Optoelectronic Properties and Photovoltaic Performance of PDTSQxff Low Bandgap Polymers. (2018) (4)
- Dipole polarizability and second hyperpolarizability of difluoroacetylene: Basis set dependence and electron correlation effects (2004) (4)
- Theoretical Chemistry in Belgium - A Topical Collection from Theoretical Chemistry Accounts (2014) (4)
- Magnetically-induced current density investigation in carbohelicenes and azahelicenes. (2019) (4)
- Salicylideneaniline-Based Covalent Organic Frameworks: A New Family of Multistate Second-Order Nonlinear Optical Switches (2020) (4)
- Unveiling the relationship between structural and polarization effects on the first hyperpolarizability of a merocyanine dye. (2021) (3)
- Towards the Calculations of Polarizabilities of Infinite Polymeric Chains (1991) (3)
- Diradicalology in third‐order nonlinear optical systems: Second hyperpolarizabilities of acetylene‐linked phenalenyl‐based superpolyenes (2013) (3)
- Heavy-atom-free bay-substituted perylene diimide donor-acceptor photosensitizers. (2021) (3)
- Investigating the first hyperpolarizability of liquid carbon tetrachloride (2016) (3)
- Cluster size effects in models of the active site for stereospecific heterogeneous Ziegler-Natta polymerization (1997) (3)
- Theoretical Evaluation of the Faraday Effect in Organic Compounds (2007) (3)
- Unrestricted Hartree–Fock band structure calculations for polymers: Application to a cross-talk system (2000) (3)
- Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules (2018) (3)
- Theoretical study on the spin state and open-shell character dependences of the second hyperpolarizability in hydrogen chain models (2016) (3)
- The Fourier Space Restricted Hartree–Fock Method for the Electronic Structure Calculation of One-Dimensionally Periodic Systems (2015) (3)
- Unraveling the Symmetry Effects on the Second-Order Nonlinear Optical Responses of Molecular Switches: The Case of Ruthenium Complexes. (2022) (3)
- Assessing the Structure of Octastate Molecular Switches Using 1H NMR Density Functional Theory Calculations (2018) (3)
- Density Functional Theory Study of Substitution Effects on the Second-Order Nonlinear Optical Properties of Lindquist-Type Organo-Imido Polyoxometalates (2021) (3)
- Ab initio investigation on the nonlinear optical properties of silicon clusters Sin (n=3-8) (2007) (2)
- Naphthidine Di(radical Cation)s‐Stabilized Palladium Nanoparticles for Efficient Catalytic Suzuki—Miyaura Cross‐Coupling Reactions. (2008) (2)
- Rational Development of a Metal-Free Bifunctional System for the C-H Activation of Methane: A Density Functional Theory Investigation. (2021) (2)
- Nonlinear Optical Properties of Chiral Liquids (2006) (2)
- Nonlinear optical properties of photoswitchable fluorescent proteins (2009) (2)
- Introduction: Modeling vibrational spectroscopies (2005) (2)
- Rototranslational sum rules for electromagnetic hypershielding at the nuclei and related atomic Cartesian derivatives of the optical rotatory power. (2008) (2)
- Unraveling the Concerted Reaction Mechanism of the Noncatalyzed Mukaiyama Reaction between C,O,O-Tris(trimethylsilyl)ketene Acetal and Aldehydes Using Density Functional Theory. (2016) (2)
- Publisher’s Note: “Analytical time-dependent Hartree–Fock schemes for the evaluation of the hyper-Raman intensities” [J. Chem. Phys. 117, 2481 (2002)] (2003) (2)
- Electron donor solvent effects on the (Hyper) polarizabilities of a solute presenting singlet diradical character (2012) (2)
- Coupled cluster investigation of the vibrational and electronic second and third harmonic scattering hyperpolarizabilities of the water molecule (2019) (2)
- How Dimerization Through a Spiro Junction Modifies the Nonlinear Optical Properties of a Push–Pull Organic Dye: Insights from Theory and Hyper‐Rayleigh Scattering (2017) (2)
- Simulating and interpreting vibrational spectra of molecules: The resonant Raman spectra of rhodamine 6G (2012) (2)
- All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins. (2021) (2)
- DFT Investigation of the Diastereoselectivity of the MX2 and MX3 Lewis-Acid-Catalyzed Mukaiyama Aldol Reaction between C,O,O-Tris(trimethylsilyl)ketene Acetal and Aldehydes. (2018) (2)
- Numerical differentiation method to calculate molecular properties at ground and excited states – Application to Julolidinemalononitrile (2015) (2)
- Coupled-cluster sum-frequency generation nonlinear susceptibilities of methyl (CH3) and methylene (CH2) groups. (2017) (2)
- Modeling of structural, energetic, and dynamic properties of few-atom silver clusters embedded in polynucleotide strands by using molecular dynamics. (2015) (2)
- Assessment of density functional theory approaches to evaluate the first hyperpolarizabilities: The case of molecular switches (2015) (2)
- Assigning the stereochemistry of syn and anti β-trimethylsiloxy-α-trimethylsilyl alkanoic acid silyl esters using GIAO 1H NMR chemical shift calculations (2017) (2)
- Probing alkylsilane molecular structure on amorphous silica surfaces by sum frequency generation vibrational spectroscopy: First-principles calculations. (2019) (2)
- Self-assembling, structure and nonlinear optical properties of fluorescent organic nanoparticles in water. (2021) (2)
- Inelastic electron tunneling of C60 on gold surfaces from first-principles calculations (2015) (2)
- Difluorodithieno[3,2-a:2′,3′-c]phenazine as a strong acceptor for materials displaying thermally activated delayed fluorescence or room temperature phosphorescence (2021) (2)
- Ab initio Hartree Fock longitudinal polarizabilities per subunit of stereoregular polymers (1993) (2)
- In situ nitroxide‐mediated polymerization of styrene promoted by the N‐tert‐butyl‐α‐isopropylnitrone/bpo pair: ESR investigations (2013) (2)
- Periodic DFT study of the effects of co-crystallization on a N-salicylideneaniline molecular switch. (2019) (2)
- A molecular loaded dice: When the π conjugation breaks the statistical addressability of an octastate multimodal molecular switch (2022) (2)
- Prediction of first hyperpolarizability of fluorescent proteins (2015) (2)
- Investigation of the Second Harmonic Generation at the Water–Vacuum Interface by Using Multi‐Scale Modeling Methods (2022) (1)
- Raman Optical Activity Study of the Signatures Associated to (TG)N and (GG)N Conformations of Isotactic Polypropylene Chains using Mode Localization Method (2010) (1)
- Comment on ‘‘Size consistency and size extensivity of linear response properties using the perturbed electron propagator’’ [J. Chem. Phys. 102, 8967 (1995)] (1996) (1)
- Electronic and Nonlinear Optical Properties of 2-Methyl-4-Nitroaniline Clusters (2003) (1)
- WITHDRAWN: Second-order NLO responses of heptahelicene and heptathiahelicene derivatives (2012) (1)
- Vibrational First Hyperpolarizability of Methane and its Fluorinated Analogs (2001) (1)
- 9-Phosphatriptycene Derivatives: From Their Weak Basicity to Their Application in Frustrated Lewis Pair Chemistry. (2022) (1)
- Second hyperpolarizability (gamma) of singlet diradical system: dependence of gamma on the diradical character. (2005) (1)
- Electronic Band Structure of Helical Polyisocyanides. (2017) (1)
- J-complexes of retinol formed within the nanoparticles prepared from microemulsions (2008) (1)
- Effects of molecular charge density polarization on χ(1) and χ2): a computational study of 2-methyl-4-nitroaniline (MNA) and 4-(N,N-dimethylamino)-3-acetamidonitrobenzene (DAN) (2013) (1)
- Rototranslational sum rules for static and dynamic polarisabilities (2005) (1)
- Synthesis and switching properties of new derivatives of azoresveratrol (2019) (1)
- Frustrated Lewis pair‐catalyzed hydrogenation of unactivated alkenes with sterically hindered 9‐phosphatriptycenes (2022) (1)
- Predicting the Second-Order Nonlinear Optical Responses of Organic Materials: The Role of Dynamics. (2022) (1)
- A proposal of spin-and charge-modulated open-shell nonlinear optical systems (2005) (1)
- Fourier Space Uncoupled Hartree–Fock Polarizabilities of One-Dimensionally Periodic Systems. Polyethylene and Polysilane Revisited (2016) (1)
- Methylene Bridging Effect on the Structures, Lewis Acidities and Optical Properties of Semi-Planar Triarylboranes. (2020) (0)
- Polar and Helical Isomorphous Crystals of Proline Derivatives: Influence of a Fluorine Atom on the Electric Susceptibility (2021) (0)
- Front Cover: Periodic DFT Study of the Effects of Co‐Crystallization on a N‐Salicylideneaniline Molecular Switch (ChemPhysChem 19/2019) (2019) (0)
- Altering the solid-state photochromic behaviour of N-salicylideneaniline molecular switches by co-crystallization (2018) (0)
- Nonlinear and Chiro‐Optical Properties of Aromatic Foldamers (2009) (0)
- Computational Prediction of the Supramolecular Self-Assembling Properties of Organic Molecules: Flexibility vs Rigidity (2021) (0)
- Preface of the symposium molecular switches: When theory meets experiment (2015) (0)
- ELECTRONIC AND VIBRATIONAL POLARIZABILITIES OF BUCKMINSTERFULLERENE (2010) (0)
- Spin State Dependence of Second Hyperpolarizabilities of Zethrenes (2008) (0)
- Theoretical modeling of the linear and nonlinear optical properties of organic crystals within the rigorous local field theory (RLFT) (2015) (0)
- Self-aggregation of stilbazolium ion pairs in liquid chloroform. A molecular dynamics study (2021) (0)
- Third‐Order Nonlinear Optical Properties of Open‐Shell Systems: Diradical Character and Spin State Dependences (2009) (0)
- 1 Elucidating Batch-to-Batch Variation Caused by Homocoupled Side Products in Solution Processable Organic Solar Cells (2016) (0)
- Ab Initio Methods for Simulating and Interpreting hyper-Raman Spectra of Molecules (2006) (0)
- Mixed Electric-Magnetic Second Order Response of Helicenes (2019) (0)
- Modern Quantum Mechanical Techniques and Computations on the Electronic Structure of Polymers (Invited Paper) (1994) (0)
- First-principles evaluation of the second harmonic generation response of reference organic and inorganic crystals. (2023) (0)
- AB INITIO POLARIZABILITY AND FIRST HYPERPOLARIZABILITY OF A PUSH-PULL POLYENE IN THE SUM-OVER-STATES CI SINGLES SCHEME (1997) (0)
- Study of Structural Effects in Poly(vinyl Chloride) by Theoretical Simulation and Interpretation of NMR Spectra (2009) (0)
- Neutrophil Elastase Proteolytic Cleavage of ICAM-1 by Human (1998) (0)
- Polymethineimine Chains as New Materials Presenting Large First Hyperpolarizability (2001) (0)
- Dominant dimer emission provides colour stability for red thermally activated delayed fluorescence emitter (2022) (0)
- Taming the Lewis Superacidity of Non‐Planar Boranes: C‐H Bond Activation and Non‐Classical Binding Modes at Boron (2021) (0)
- Theoretical modeling of small silver clusters in DNA and zeolite environments (2009) (0)
- Electrochemically‐Switched 2nd Order Non‐Linear Optical Response in an Arylimido‐Polyoxometalate with High Contrast and Cyclability (2022) (0)
- Vibrational First and Second Hyperpolarizability of H-C≡N (2001) (0)
- SESSION 3: MODELS AND EXPERIMENTAL DATA ON WATER DYNAMIC COMPLEXITY OF SOLID/LIQUID INTERFACES (2021) (0)
- Computing Oscillator Strengths and Related Properties (2008) (0)
- Electron spin resonance spectra of nitroxyl radicals: application to intermediates in in situ NMP polymerization of vinyl monomers (2009) (0)
- Erratum: Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains: An ab initio investigation of polyacetylene chains (to vol 109, art.10489, 1998) (1999) (0)
- Lewis acid-catalyzed Diels–Alder cycloaddition of 2,5-dimethylfuran and ethylene: a density functional theory investigation (2022) (0)
- Evaluation of Second-Order Susceptibilities of 2-methyl-4-nitroaniline (MNA) and 3-methyl-4-nitropyridine-l-oxyde (POM) Crystals (2019) (0)
- Preface for the Mini-Symposium on: “Simulations Of Nonlinear Optical Properties For The Solid State” (2019) (0)
- Vibrational second hyperpolarizability of CH 4 2 nFn molecules with n 5 0 – 4 (1998) (0)
- Methods for Simulating and Interpreting Vibrational Spectra of Molecules (2009) (0)
- Erratum to ‘Electron donor solvent effects on the (hyepr)polarizabilities of a singlet diradical molecule involving a boron atom’ [Chem. Phys. Lett. 477 (2009) 309] (2009) (0)
- Front Cover: Investigation of the Second Harmonic Generation at the Water–Vacuum Interface by Using Multi‐Scale Modeling Methods (ChemistryOpen 1/2023) (2023) (0)
- Synthesis of Naphthidines (2006) (0)
- 3 A 1-3 I Two-Point Weighted Density Approximations for the Kinetic Energy and Exchange-Correlation Energy (2011) (0)
- Topological investigation of the reaction mechanism of glycerol carbonate decomposition by bond evolution theory (2021) (0)
- Innentitelbild: Controlled Generation of 9‐Boratriptycene by Lewis Adduct Dissociation: Accessing a Non‐Planar Triarylborane (Angew. Chem. 30/2020) (2020) (0)
- Linear and nonlinear second order susceptibilities of molecular crystals (2012) (0)
- Ab Initio investigations on the nonlinear optical properties of GFP and on the resonant Raman spectra of Ru-compounds: useful tools for experimentalists ? (2008) (0)
- Concerted versus ionic mechanisms of the α and γ extensions in uncatalyzed Mukaiyama reaction between β,γ-unsaturated bis silyl ketene acetal and benzaldehyde: A DFT study (2021) (0)
- Solvent effects on the nonlinear optical responses of anil derivatives (2015) (0)
- Simulation of absorption and scattering spectra of crystalline organic nanoparticles with the discrete dipole approximation: Effects of crystal shape, crystal size, and refractive index of the medium. (2021) (0)
- Infinite Polymethineimine Chains. (2017) (0)
- Origin of the Enhancement of the Second Hyperpolarizabilities of Metal-Carbon Bonds. (2016) (0)
- Theoretical Study on the Second Hyperpolarizabilities of Diphenalenyl Radical Systems (2006) (0)
- L'Oeuvre of Bernie Kirtman (2012) (0)
- Second-order nonlinear optical responses of flexible pyridine-pyrimidine foldamers (2012) (0)
- A Multiscale Approach to Study the Kinetics and the Dynamics of Fluorescent Protein Complexes (2016) (0)
- Second Harmonic Generation Signatures of Supramolecular Assemblies Based on Amide Moieties. (2023) (0)
- Inside Cover: Controlled Generation of 9‐Boratriptycene by Lewis Adduct Dissociation: Accessing a Non‐Planar Triarylborane (Angew. Chem. Int. Ed. 30/2020) (2020) (0)
- Electron spin resonance spectra of nitroxyl radicals (2012) (0)
- Multi‐scale simulations for materials and life sciences (2007) (0)
- Interuniversity Scientific Computing Facility (2012) (0)
- Periodic DFT Study of the Effects of Co‐Crystallization on a N‐Salicylideneaniline Molecular Switch (2019) (0)
- An Ab Initio Study of the Equilibrium Geometry and Electric Polarizability of Polyethylene, Polysilane, Polyacetylene and Polysilylene Model Compounds (2010) (0)
- Hyper-Raman Spectroscopy and Quantum Chemistry Simulations (2019) (0)
- Spin polarization and third-order nonlinear optical properties of open-shell singlet graphene nanoflakes (2012) (0)
- Experimental and theoretical investigations of reference molecules for nonlinear optics: The example of acetonitrile (2012) (0)
- Unraveling the Effects of Co-Crystallization on the UV/Vis Absorption Spectra of an N-Salicylideneaniline Derivative. A Computational RI-CC2 Investigation (2020) (0)
- Evaluation of Nonlinear Susceptibilities of 3-Methyl-4-nitropyridine 1-oxide Crystal: An Application of the Elongation Method to Nonlinear Optical Properties (2019) (0)
- Nonlinear Optical Switches: from Molecules in Solution to Functionalized Surfaces and Solids – A Quantum Chemistry Perspective (2021) (0)
- Theoretical aspects on the evaluation and interpretation of the third-order nonlinear optical properties of diradical compounds (2012) (0)
- QM/electrostatics scheme for predicting optical properties of molecular crystals (2014) (0)
- TDDFT Investigation of the Raman and Resonant Raman Spectra of Fluorescent Protein Chromophore Models. (2022) (0)
- Quantum Theory and Simulation Aspects of the Design of Molecules for Nonlinear Optics Applications (2019) (0)
- Implementation of a vector potential method in an ab initio Hartree-Fock code (2012) (0)
- Long-range-corrected UDFT study on second hyperpolarizabilities of open-shell singlet systems (2012) (0)
- Modeling of the optical properties of molecular crystals (2014) (0)
- Investigation of the Second Harmonic Generation at the Water-Vacuum Interface by Using Multi-Scale Modeling Methods. (2023) (0)
- Cover Feature: Rational Development of a Metal‐Free Bifunctional System for the C−H Activation of Methane: A Density Functional Theory Investigation (ChemPhysChem 19/2021) (2021) (0)
- Vibrational Polarizability of Polyacetylene Chains. (1995) (0)
- Second Hyperpolarizabilities (γ) of 1,3‐Dipole Systems: Diradical Character Dependence of γ (2008) (0)
- Analytical Time-Dependent Hartree-Fock Scheme to Evaluate the Vibrational (Hyper)Polarizabilities (2009) (0)
- Multi‐scale Approach to the Design of Ferroelectric Liquid Crystals for NLO Applications (2008) (0)
- Multi-State Second-Order Nonlinear Optical Switches Incorporating One to Three Benzazolo-Oxazolidine Units: A Quantum Chemistry Investigation (2022) (0)
- Theoretical Study on Open-Shell Nonlinear Optical Systems (2004) (0)
- Second Hyperpolarizabilities of Singlet Diradical Compounds and their Radical Ions (2012) (0)
- Frontispiece: Evaluation of Aromaticity for Open-Shell Singlet Dicyclopenta-Fused Acenes and Polyacenes Based on a Magnetically Induced Current (2018) (0)
- Relationship between second hyperpolarizability and diradical character in open-shell singlet metal–metal multiply bonded systems (2015) (0)
- DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV (2011) (0)
- Influence of the Nature of the Lipid Building Blocks on the Second-Order Nonlinear Optical Responses of an Embedded Di-8-ANEPPS Probe. (2023) (0)
- Static electric field effect on third-order nonlinear optical (NLO) properties of singlet diradical molecules: Toward the realization of an electric field induced open-shell NLO switch (2015) (0)
- First-order ZPVA correction to first hyperpolarizabilities of mono-substituted benzene molecules (2006) (0)
- Extended Systems in Electrostatic Fields (2010) (0)
- Theoretical investigation of the nonlinear optical properties of chiral species (2005) (0)
- Ab initio simulation of the sum-frequency generation response of optically active liquids in the presence of a dc electric field—determination of the absolute molecular configuration (2014) (0)
- Computational prediction of the supramolecular self-assembling properties of organic molecules: the role of conformational flexibility of amide moieties. (2021) (0)
- Thanks to 2010 Reviewers (2011) (0)
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What Schools Are Affiliated With Benoît Champagne?
Benoît Champagne is affiliated with the following schools:
