Carlo Adamo
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Computer Science
Carlo Adamo's Degrees
- PhD Computer Science Stanford University
- Masters Computer Science University of California, Berkeley
- Bachelors Computer Science University of California, Berkeley
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(Suggest an Edit or Addition)Carlo Adamo's Published Works
Number of citations in a given year to any of this author's works
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
- Toward reliable density functional methods without adjustable parameters: The PBE0 model (1999) (11700)
- Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models (1998) (2434)
- The calculations of excited-state properties with Time-Dependent Density Functional Theory. (2013) (961)
- Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules. (2009) (848)
- A Qualitative Index of Spatial Extent in Charge-Transfer Excitations. (2011) (720)
- TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids. (2008) (694)
- Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model (1999) (540)
- Toward reliable adiabatic connection models free from adjustable parameters (1997) (528)
- TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes. (2012) (368)
- Accurate simulation of optical properties in dyes. (2009) (359)
- On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies. (2010) (341)
- On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor. (2013) (279)
- Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: performances of different exchange-correlation functionals. (2007) (278)
- Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments. (2011) (276)
- Mechanism of the palladium-catalyzed homocoupling of arylboronic acids: key involvement of a palladium peroxo complex. (2006) (272)
- Assessment of the efficiency of long-range corrected functionals for some properties of large compounds. (2007) (260)
- What is the "best" atomic charge model to describe through-space charge-transfer excitations? (2012) (255)
- Dye chemistry with time-dependent density functional theory. (2014) (212)
- Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT. (2013) (211)
- Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory (2012) (204)
- TOWARD CHEMICAL ACCURACY IN THE COMPUTATION OF NMR SHIELDINGS : THE PBE0 MODEL (1998) (196)
- Seeking for parameter-free double-hybrid functionals: the PBE0-DH model. (2011) (191)
- First-principles modeling of dye-sensitized solar cells: challenges and perspectives. (2012) (190)
- Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions. (2010) (180)
- Structural and Electronic Properties of Selected Rutile and Anatase TiO2 Surfaces: An ab Initio Investigation. (2008) (173)
- Proton transfer in the ground and lowest excited states of malonaldehyde: A comparative density functional and post‐Hartree–Fock study (1996) (168)
- Photoinduced intramolecular electron transfer in ruthenium and osmium polyads: insights from theory. (2004) (167)
- A TD-DFT investigation of ground and excited state properties in indoline dyes used for dye-sensitized solar cells. (2009) (164)
- A TDDFT study of the electronic spectrum of s-tetrazine in the gas-phase and in aqueous solution (2000) (157)
- First hyperpolarizability of polymethineimine with long-range corrected functionals. (2007) (148)
- Predicting proton transfer barriers with density functional methods (1999) (137)
- A Theoretical Investigation of the Ground and Excited States of Selected Ru and Os Polypyridyl Molecular Dyes (2002) (135)
- On the Calculation and Modeling of Magnetic Exchange Interactions in Weakly Bonded Systems: The Case of the Ferromagnetic Copper(II) &mgr;(2)-Azido Bridged Complexes. (1999) (127)
- An accurate density functional method for the study of magnetic properties: the PBE0 model (1999) (126)
- Bond Length Alternation of Conjugated Oligomers: Wave Function and DFT Benchmarks. (2011) (126)
- Conformational behavior of gaseous glycine by a density functional approach (1995) (124)
- Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory. (2010) (123)
- Assessment of the ωB97 family for excited-state calculations (2011) (120)
- Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules. (2016) (120)
- Verdict: Time-Dependent Density Functional Theory "Not Guilty" of Large Errors for Cyanines. (2012) (119)
- Communication: double-hybrid functionals from adiabatic-connection: the QIDH model. (2014) (119)
- First principles modeling of eosin-loaded ZnO films: a step toward the understanding of dye-sensitized solar cell performances. (2009) (119)
- Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies. (2014) (118)
- Physically motivated density functionals with improved performances: The modified Perdew–Burke–Ernzerhof model (2002) (112)
- Assessment of long-range corrected functionals performance for n-->pi* transitions in organic dyes. (2007) (109)
- Inexpensive and accurate predictions of optical excitations in transition-metal complexes: the TDDFT/PBE0 route (2000) (109)
- Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins. (2006) (104)
- Accurate evaluation of valence and low-lying Rydberg states with standard time-dependent density functional theory. (2007) (103)
- TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes. (2011) (103)
- A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes. (2015) (101)
- Contribution to the Mechanism of Copper-Catalyzed C–N and C–O Bond Formation (2012) (101)
- The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional (2000) (100)
- Surface-dependent oxidation of H2 on CeO2 surfaces (2013) (98)
- Modeling Dye-Sensitized Solar Cells: From Theory to Experiment. (2013) (98)
- Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description. (2015) (97)
- Accurate excitation energies from time-dependent density functional theory: assessing the PBE0 model for organic free radicals (1999) (97)
- Exploring excited states using Time Dependent Density Functional Theory and density-based indexes (2015) (94)
- Spectroscopic properties of porphyrin-like photosensitizers: insights from theory. (2006) (94)
- Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0. (2012) (93)
- Communication: one third: a new recipe for the PBE0 paradigm. (2013) (91)
- Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes (2008) (84)
- Communication: rationale for a new class of double-hybrid approximations in density-functional theory. (2011) (84)
- Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds. (2013) (82)
- Comment on "about the calculation of exchange coupling constants using density-functional theory: the role of the self-interaction error" [J. Chem. Phys. 123, 164110 (2005)]. (2006) (82)
- Phototriggered Linkage Isomerization in Ruthenium-Dimethylsulfoxyde Complexes: Insights from Theory (2003) (82)
- Performance of the `parameter free' PBE0 functional for the modeling of molecular properties of heavy metals (2000) (81)
- Is the Tamm-Dancoff Approximation Reliable for the Calculation of Absorption and Fluorescence Band Shapes? (2013) (79)
- Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example. (2012) (75)
- DFT and Proton Transfer Reactions: A Benchmark Study on Structure and Kinetics. (2012) (74)
- Density Functional Study of Intrinsic and Environmental Effects in the Tautomeric Equilibrium of 2-Pyridone (1995) (73)
- Insights into Working Principles of Ruthenium Polypyridyl Dye-Sensitized Solar Cells from First Principles Modeling (2011) (73)
- Proton transfer in model hydrogen-bonded systems by a density functional approach (1994) (73)
- On the TD-DFT accuracy in determining single and double bonds in excited-state structures of organic molecules. (2010) (72)
- Comparative studies of quasi‐relativistic density functional methods for the description of lanthanide and actinide complexes (2003) (70)
- Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists. (2016) (69)
- A Theoretical Study of Bonding in Lanthanide Trihalides by Density Functional Methods (1998) (69)
- Oxidation mechanism of diethyl ether: a complex process for a simple molecule. (2011) (69)
- Implementation and validation of the Lacks‐Gordon exchange functional in conventional density functional and adiabatic connection methods (1998) (68)
- Theoretical Unraveling of Selective 1-Butene Oligomerization Catalyzed by Iron−Bis(arylimino)pyridine (2009) (68)
- Validation of self‐consistent hybrid density functionals for the study of structural and electronic characteristics of organic π radicals (1995) (67)
- THEORETICAL-STUDY OF DIRECT AND WATER-ASSISTED ISOMERIZATION OF FORMALDEHYDE RADICAL-CATION - A COMPARISON BETWEEN DENSITY-FUNCTIONAL AND POST-HARTREE-FOCK APPROACHES (1994) (67)
- Validation and assessment of an accurate approach to the correlation problem in density functional theory: The Kriger–Chen–Iafrate–Savin model (2002) (66)
- Functionalized Graphene as an Electron‐Cascade Acceptor for Air‐Processed Organic Ternary Solar Cells (2015) (65)
- Accurate static polarizabilities by density functional theory: assessment of the PBE0 model (1999) (65)
- Toward a clear-cut vision on the origin of 2,6-di(1,2,4-triazin-3-yl)pyridine selectivity for trivalent actinides: insights from theory. (2006) (64)
- Absorption spectra of first-row transition metal complexes of bacteriochlorins: a theoretical analysis. (2005) (63)
- Absorption and emission spectra in gas-phase and solution using TD-DFT: Formaldehyde and benzene as case studies (2006) (63)
- Ab Initio Molecular Dynamics Study of a Highly Concentrated LiCl Aqueous Solution. (2008) (62)
- A comprehensive theoretical view of the bonding in actinide molecular complexes. (2006) (62)
- A HYBRID DENSITY FUNCTIONAL STUDY OF THE FIRST-ROW TRANSITION-METAL MONOCARBONYLS (1995) (61)
- Evaluating push-pull dye efficiency using TD-DFT and charge transfer indices. (2013) (61)
- Predictions of Optical Excitations in Transition-Metal Complexes with Time Dependent-Density Functional Theory: Influence of Basis Sets. (2005) (61)
- Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers. (2006) (59)
- Accuracy of TD-DFT Geometries: A Fresh Look. (2018) (56)
- The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative study (2007) (56)
- Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study. (2013) (55)
- Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation (2010) (54)
- A comprehensive DFT investigation of bulk and low‐index surfaces of ZrO2 polymorphs (2015) (52)
- Theoretical insights on O2 and CO adsorption on neutral and positively charged gold clusters. (2006) (51)
- The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes. (2014) (51)
- Designing multifunctional expanded pyridiniums: properties of branched and fused head-to-tail bipyridiniums. (2010) (51)
- Theoretical Investigation on the Role of the Central Carbon Atom and Close Protein Environment on the Nitrogen Reduction in Mo Nitrogenase (2016) (51)
- Effective electron displacements: a tool for time-dependent density functional theory computational spectroscopy. (2014) (51)
- Ionic versus covalent character in lanthanide complexes. A hybrid density functional study (1997) (50)
- Accurate Simulation of Optical Properties in Dyes (2009) (50)
- Spectral properties of self-assembled squaraine-tetralactam: a theoretical assessment. (2009) (50)
- From Classical Density Functionals to Adiabatic Connection Methods. the State of the Art. (2000) (48)
- Exploring the metric of excited state proton transfer reactions. (2013) (48)
- Theoretical Study of the Addition of Hydrogen Cyanide to Methanimine in the Gas Phase and in Aqueous Solution (2000) (48)
- On the TD-DFT UV/vis spectra accuracy: the azoalkanes (2008) (48)
- A new parameter-free correlation functional based on an average atomic reduced density gradient analysis. (2008) (48)
- Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach: glycyl radical as a case study. (2004) (47)
- FIRST-ROW TRANSITION-METAL HYDRIDES : A CHALLENGING PLAYGROUND FOR NEW THEORETICAL APPROACHES (1997) (47)
- Self-interaction error in density functional theory: a mean-field correction for molecules and large systems (2005) (47)
- Performance of the tau-dependent functionals in predicting the magnetic coupling of ionic antiferromagnetic insulators. (2004) (46)
- The Calculations of Excited‐State Properties with Time‐Dependent Density Functional Theory (2013) (46)
- A theoretical study of the decomposition mechanisms in substituted o-nitrotoluenes. (2009) (43)
- Theoretical study of the decomposition reactions in substituted nitrobenzenes. (2008) (43)
- Theoretical Investigation of Hole Transporter Materials for Energy Devices (2015) (42)
- The ammonium nitrate and its mechanism of decomposition in the gas phase: a theoretical study and a DFT benchmark. (2013) (42)
- Phosphorescent binuclear iridium complexes based on terpyridine-carboxylate: an experimental and theoretical study. (2011) (42)
- Theoretical Exploration of Type I/Type II Dual Photoreactivity of Promising Ru(II) Dyads for PDT Approach. (2016) (41)
- Bi-isonicotinic Acid on Anatase (101): Insights from Theory (2007) (40)
- Range-separated hybrid density functionals made simple. (2019) (40)
- Modeling ZnO phases using a periodic approach: from bulk to surface and beyond. (2009) (40)
- Computational Molecular Electronic Spectroscopy with TD-DFT. (2016) (40)
- B,N‐Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations (2018) (39)
- Density functional approach to the structures and EPR parameters of open shell systems. The case of fluorovinyl radicals (1993) (39)
- Influence of the Formation of the Halogen Bond ArX- - -N on the Mechanism of Diketonate Ligated Copper-Catalyzed Amination of Aromatic Halides (2012) (39)
- Describing excited state intramolecular proton transfer in dual emissive systems: a density functional theory based analysis. (2015) (39)
- Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation (2007) (38)
- On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations. (2009) (38)
- Intramolecular spin alignment in photomagnetic molecular devices: a theoretical study. (2007) (38)
- Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compounds. (2013) (38)
- Assessment of recently developed density functional approaches for the evaluation of the bond length alternation in polyacetylene (2005) (38)
- Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory (2017) (38)
- Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study. (2014) (37)
- Basis set and functional effects on excited-state properties: Three bicyclic chromogens as working examples (2012) (36)
- Morphological and charge transport properties of amorphous and crystalline P3HT and PBTTT: insights from theory. (2015) (36)
- Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets. (2013) (36)
- Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals. (2014) (36)
- Characterizing agosticity using the quantum theory of atoms in molecules: bond critical points and their local properties. (2012) (36)
- A reliable method for fitting TD-DFT transitions to experimental UV–visible spectra (2010) (36)
- Absorption spectra of azobenzenes simulated with time-dependent density functional theory (2011) (35)
- Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states (2020) (35)
- A mean-field self-interaction correction in density functional theory: implementation and validation for molecules (2003) (35)
- Evidence for the Iron(III) Oxidation State in Bis(imino)pyridine Catalysts. A Density Functional Theory Study (2008) (34)
- CO Oxidation on Cationic Gold Clusters: A Theoretical Study (2008) (34)
- Photoinduced processes within compact dyads based on triphenylpyridinium-functionalized bipyridyl complexes of ruthenium(II). (2005) (34)
- Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms (2011) (34)
- Catalytic and bulk solvent effects on proton transfer: Formamide as a case study (1997) (34)
- Systematic Improvement of Density Functionals through Parameter-Free Hybridization Schemes. (2015) (33)
- Structure and magnetic properties of benzyl, anilino, and phenoxyl radicals by density functional computations (1998) (33)
- QSPR modeling of thermal stability of nitroaromatic compounds: DFT vs. AM1 calculated descriptors (2010) (32)
- Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBE0 and SAC-CI. (2014) (32)
- Charge transfer excitations in TDDFT: A ghost‐hunter index (2017) (32)
- Density Functional Study of Diborane, Dialane, and Digallane (1994) (32)
- A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0. (2013) (32)
- Discriminating role of bases in diketonate copper(I)-catalyzed C-O couplings: phenol versus diarylether. (2013) (32)
- Charge transport in poly-imidazole membranes: a fresh appraisal of the Grotthuss mechanism. (2012) (32)
- A DFT investigation of CO oxidation over neutral and cationic gold clusters (2009) (31)
- Non-radiative decay paths in rhodamines: new theoretical insights. (2014) (31)
- Modeling basic components of solid oxide fuel cells using density functional theory: Bulk and surface properties of CeO2 (2012) (31)
- On the use of descriptors arising from the conceptual density functional theory for the prediction of chemicals explosibility (2009) (31)
- Increasing physical constraints and improving performances in a parameter-free GGA functional (2008) (31)
- Theoretical determination of the pKas of the 8-hydroxyquinoline-5-sulfonic acid: A DFT based approach (2009) (31)
- Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems. (2016) (30)
- Vibrational analysis of glycine radical: a comparative ab initio static and dynamic study. (2009) (30)
- Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT. (2013) (30)
- Photophysical properties of 8-hydroxyquinoline-5-sulfonic acid as a function of the pH: a TD-DFT investigation. (2010) (30)
- Oxidation of Ethylbenzene to Acetophenone with N-Doped Graphene: Insight from Theory (2014) (30)
- Theoretical analysis of the electronic properties of N3 derivatives. (2007) (30)
- Intrinsic and dynamical reaction pathways of an excited state proton transfer. (2015) (30)
- Modeling proton transfer in imidazole-like dimers: a density functional theory study. (2011) (29)
- Toward a combined DFT/QTAIM description of agostic bonds: the critical case of a Nb(III) complex. (2009) (29)
- Range-Separated Double-Hybrid Functional from Nonempirical Constraints. (2018) (29)
- Structures and properties of lanthanide and actinide complexes by a new density functional approach: Lanthanum, gadolinium, lutetium, and thorium halides as case studies (2000) (29)
- Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory. (2014) (29)
- Prediction of the thermal decomposition of organic peroxides by validated QSPR models. (2014) (29)
- DFT modeling of the relative affinity of nitrogen ligands for trivalent f elements: an energetic point of view (2007) (29)
- Effects of Substituents on Transport Properties of Molecular Materials for Organic Solar Cells: A Theoretical Investigation (2017) (29)
- Pd-catalyzed homocoupling reaction of arylboronic acid: insights from density functional theory. (2008) (28)
- Comparison of convetional and hybrid density functional approaches. Cationic hydrides of first-row transition metals as a case study (1996) (28)
- Fast and reliable theoretical determination of pKa* for photoacids. (2008) (28)
- Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors. (2017) (28)
- A theoretical characterization of covalency in rare earth complexes through their absorption electronic properties: f-f transitions. (2006) (28)
- Conformationally gated photoinduced processes within photosensitizer-acceptor dyads based on osmium(II) complexes with triarylpyridinio-functionalized terpyridyl ligands: insights from theoretical analysis. (2006) (27)
- Mechanistic Insights into CN Coupling Catalyzed by 1,3‐Diketonate‐Ligated Copper: Unprecedented Activation of Aryl Iodide (2011) (27)
- Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range‐separated hybrid functionals (2008) (27)
- Synergistic Effects of Metals in a Promising Ru(II) -Pt(II) Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties. (2016) (27)
- Hydrogen abstraction from ethylbenzene by imide-N-oxyl radicals with and without O2: a DFT theoretical study (2002) (27)
- Reaching optimal light-induced intramolecular spin alignment within photomagnetic molecular device prototypes. (2008) (26)
- Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases. (2017) (26)
- Theoretical insights on the electronic properties of eosin Y, an organic dye for photovoltaic applications. (2008) (26)
- Theoretical description of metal-ligand bonding within f-element complexes: A successful and necessary interplay between theory and experiment (2007) (25)
- Absorption Spectra of Recently Synthesised Organic Dyes: A TD-DFT Study (2010) (25)
- Chemically intuitive indices for charge‐transfer excitation based on SAC‐CI and TD‐DFT calculations (2013) (25)
- Predicting the Thermal Stability of Nitroaromatic Compounds Using Chemoinformatic Tools (2011) (25)
- Theoretical insights into branched and fused expanded pyridiniums by the means of density functional theory. (2010) (24)
- Ammonia on Ni(1 1 1) surface studied by first principles: Bonding, multilayers structure and comparison with experimental IR and XPS data (2009) (24)
- Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds. (2012) (24)
- Excited-state properties from ground-state DFT descriptors: A QSPR approach for dyes. (2010) (24)
- Density functional theory: An effective theoretical tool for the study of σ radicals (1994) (23)
- PROTON-TRANSFER IN SMALL MODEL SYSTEMS - A DENSITY-FUNCTIONAL STUDY (1995) (23)
- Performance of a new hybrid Hartree–Fock/Kohn–Sham model (B98) in predicting vibrational frequencies, polarisabilities and NMR chemical shifts (1999) (23)
- Quadratic integrand double-hybrid made spin-component-scaled. (2016) (23)
- Single-step versus stepwise two-electron reduction of polyarylpyridiniums: insights from the steric switching of redox potential compression. (2012) (23)
- Study of Incompatibilities of Ammonium Nitrate and Its Mechanism of Decomposition by Theoretical Approach (2013) (22)
- Environmental effects on electronic absorption spectra using DFT: An organic and positively charged fused polycyclic chromophore as a case study (2009) (22)
- Revisiting the importance of dye binding mode in dye-sensitized solar cells: a periodic viewpoint (2012) (22)
- A theoretical investigation of potential energy surfaces governing the photochemical tautomerization of 2-pyridone (1994) (22)
- A new hybrid functional including a meta-GGA approach (2002) (22)
- Solvent effects on an SN2 reaction profile (1998) (22)
- Effect of self-interaction error in the evaluation of the bond length alternation in trans-polyacetylene using density-functional theory. (2005) (22)
- Aggregation-caused quenching versus crystallization induced emission in thiazolo[5,4-b]thieno[3,2-e]pyridine (TTP) derivatives: theoretical insights. (2018) (22)
- Confinement Effects on UV-Visible Absorption Spectra: β-Carotene Inside Carbon Nanotube as a Test Case. (2013) (22)
- Density-functional-based molecular-dynamics simulations of molten salts. (2005) (22)
- Modeling emission features of salicylidene aniline molecular crystals: A QM/QM’ approach (2016) (21)
- A theoretical study of the bonding in trivalent americium complexes (2004) (21)
- Electrostatic Embedding To Model the Impact of Environment on Photophysical Properties of Molecular Crystals: A Self-Consistent Charge Adjustment Procedure. (2016) (21)
- Semiconducting and optical properties of selected binary compounds by linear response DFT+U and hybrid functional methods (2016) (21)
- sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximations. (2019) (21)
- Intrinsic and environmental effects in the physico-chemical properties of nitroxides. The case of 2-phenyl-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl 3-oxide (1999) (20)
- Validation of Hybrid Density Functional/Hartree−Fock Approaches for the Study of Homogeneous Catalysis (1996) (20)
- A theoretical analysis of excited state proton transfer in 3-hydroxyflavone. Promoting effect of a low frequency bending mode (1992) (20)
- Exploring the limits of recent exchange–correlation functionals in modeling lithium/benzene interaction (2016) (20)
- Computational Insights into Excited-State Proton-Transfer Reactions in Azo and Azomethine Dyes. (2015) (20)
- Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew's ladder of functional. (2010) (20)
- A THEORETICAL-STUDY OF PROTON-TRANSFER IN [2,2'-BIPYRIDYL]-3,3'-DIOL (1995) (20)
- Molecular dynamics study of the coordination sphere of trivalent lanthanum in a highly concentrated LiCl aqueous solution: a combined classical and ab initio approach. (2008) (20)
- How are the charge transfer descriptors affected by the quality of the underpinning electronic density? (2018) (20)
- Revisiting the nonlinear optical properties of polybutatriene and polydiacetylene with density functional theory (2008) (20)
- Role of Hartree-Fock exchange in density functional theory: Some aspects of the conformational potential energy surface of glycine in the gas phase (1994) (19)
- Conduction Mechanisms in Oxide–Carbonate Electrolytes for SOFC: Highlighting the Role of the Interface from First-Principles Modeling (2018) (19)
- Comparison of theoretical approaches for computing the bond length alternation of polymethineimine (2007) (19)
- Double hybrid functionals and the Π-system bond length alternation challenge: rivaling accuracy of post-HF methods. (2015) (19)
- Comparative Static and Dynamic Study of a Prototype SN2 Reaction. (2006) (19)
- Tuning of structural and magnetic properties of nitronyl nitroxides by the environment. A combined experimental and computational study (1999) (19)
- Structure and ESR features of glycine radical in its zwitterionic form (1995) (19)
- Copper-amyloid-β complex may catalyze peroxynitrite production in brain: evidence from molecular modeling. (2014) (19)
- Partnering dispersion corrections with modern parameter-free double-hybrid density functionals. (2017) (18)
- Theoretical study of the uranyl complexation by hydroxamic and carboxylic acid groups. (2008) (18)
- New computational strategies for the quantum mechanical study of biological systems in condensed phases (2001) (18)
- SOLVENT EFFECTS ON THE CONFORMATIONAL BEHAVIOR OF MODEL PEPTIDES. A COMPARISON BETWEEN DIFFERENT CONTINUUM MODELS (1996) (18)
- Benchmarking the DFT methodology for assessing antioxidant-related properties: quercetin and edaravone as case studies (2016) (18)
- Revealing the properties of the cubic ZrO2 (111) surface by periodic DFT calculations: reducibility and stabilization through doping with aliovalent Y2O3 (2015) (18)
- Density Functional Calculations of Isotropic Hyperfine Coupling Constants in .beta.-Ketoenolyl Radicals (1994) (18)
- Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes. (2018) (18)
- STRUCTURE AND ESR FEATURES OF GLYCINE RADICAL (1995) (18)
- Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals (2021) (17)
- CONFORMATIONAL BEHAVIOR AND MAGNETIC-PROPERTIES OF ORGANIC RADICALS DERIVED FROM AMINO-ACID-RESIDUES - THE DIPEPTIDE ANALOG OF GLYCINE RADICAL (1995) (17)
- Modeling of charge transfer processes to understand photophysical signatures: The case of Rhodamine 110 (2014) (17)
- Computational study of alkynes insertion into metal-hydride bonds catalyzed by bimetallic complexes. (2010) (17)
- The performances of a parameter-free local correlation functional: The Ragot–Cortona model (2007) (17)
- First-principle molecular dynamics of the Berry pseudorotation: insights on 19F NMR in SF4. (2004) (17)
- A general density-based index to analyze charge transfer phenomena: from models to butterfly molecules. (2020) (16)
- Anchoring groups for dyes in p-DSSC application: insights from DFT (2016) (16)
- Structure of genipin in solution: a combined experimental and theoretical study (2013) (16)
- Molecular dynamics simulations of a lithium/sodium carbonate mixture (2016) (16)
- DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022) (16)
- On the development of QSPR models for regulatory frameworks: The heat of decomposition of nitroaromatics as a test case (2013) (16)
- Global and local quantitative structure–property relationship models to predict the impact sensitivity of nitro compounds (2012) (16)
- Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter. (2020) (16)
- Assessing modern GGA functionals for solids (2013) (16)
- Mapping the many-electron generalised spin-exchange Hamiltonian to accurate post-HF calculations (2005) (16)
- Equilibrium solvent effect in the framework of density functional theory. Application to the study of the thermodynamics of some organic and inorganic tautomeric equilibria (1994) (16)
- Role of nonlocal exchange in molecular crystals: The case of two proton‐ordered phases of ice (2011) (16)
- A combined experimental and theoretical study on the conformational behavior of a calix[6]arene. (2006) (16)
- Solvation effects on cation–π interactions: a test study involving the quaternary ammonium ion (2004) (16)
- Interconfigurational energies and ionization potentials: Test of a correlation energy functional (2007) (15)
- A density functional theory study of uranium(VI) nitrate monoamide complexes. (2011) (15)
- Transition metal monocarbonyls in the first excited electronic state. A hybrid density functional study (1995) (15)
- Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells (2020) (15)
- Intrinsic and Environmental Effects on the Kinetic and Thermodynamics of Linkage Isomerization in Nitritopentaamminecobalt(III) Complex (2001) (15)
- Theoretical study of absorption and emission properties of green and yellow emitting iridium(III) complexes. (2011) (15)
- Theoretical approaches for predicting the color of rigid dyes in solution (2017) (15)
- Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family (2012) (15)
- Synergistic Effects in PtII -Porphyrinoid Dyes as Candidates for a Dual-Action Anticancer Therapy: A Theoretical Exploration. (2017) (15)
- TOWARD A GENERAL PROTOCOL FOR THE STUDY OF STATIC AND DYNAMIC PROPERTIES OF HYDROGEN-BONDED SYSTEMS (1997) (15)
- Activation enthalpies of pericyclic reactions: the performances of some recently proposed functionals (2009) (15)
- Oxidation mechanism of aliphatic ethers: theoretical insights on the main reaction channels. (2012) (14)
- Comparing the performance of TD‐DFT and SAC‐CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study (2017) (14)
- Non-parametrized functionals with empirical dispersion corrections: A happy match? (2014) (14)
- Theoretical Study of a New Building Block for Organic Conductors: Tetrathiapentalene and Its Radical Cation (1999) (14)
- Spectral properties of bipyridyl ligands by time-dependent density functional theory (2006) (14)
- Unveiling the Reactivity of a Synthetic Mimic of the Oxygen Evolving Complex. (2016) (13)
- Nonempirical Double‐Hybrid Functionals: An Effective Tool for Chemists (2016) (13)
- Modeling Chemical Incompatibility: Ammonium Nitrate and Sodium Salt of Dichloroisocyanuric Acid as a Case Study (2014) (13)
- A DFT study of magnetic interactions in photoswitchable systems (2012) (13)
- DIRECT CATALYTIC EFFECT AND FINE MODULATION OF SOLVENT IN THE KETO-ENOL ISOMERIZATION OF AMIDES (1995) (13)
- Modeling the photosensitizing properties of thiolate-protected gold nanoclusters. (2016) (13)
- Communications: Making density functional theory and the quantum theory of atoms in molecules converse: a local approach. (2010) (13)
- Controlled tautomeric switching in azonaphthols tuned by substituents on the phenyl ring. (2015) (13)
- Theoretical modelling of photoactive molecular systems: insights using the Density Functional Theory (2006) (13)
- The diene isomerization energies dataset: A difficult test for double-hybrid density functionals? (2015) (13)
- Towards an effective computational tool for the study of radiation-induced lesions of DNA bases. Hydrogen addition to thymine as a test case (1999) (13)
- Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme (2016) (13)
- Ethylene dimerization catalyzed by mixed phosphine–iminophosphorane nickel(II) complexes: a DFT investigation (2013) (13)
- Protomeric equilibria in the ground and excited states of 2-pyridone. A semiempirical study including solvent effects (1993) (12)
- Assessing the performances of some recently proposed density functionals for the description of bond dissociations involving organic radicals (2010) (12)
- First Evidence of the Oxidative Addition of Fe0(N,N)2 to Aryl Halides: This Precondition Is Not a Guarantee of Efficient Iron‐Catalysed C–N Cross‐Coupling Reactions (2011) (12)
- IR fingerprints of U(VI) nitrate monoamides complexes: a joint experimental and theoretical study. (2010) (12)
- A mechanistic and experimental study on the diethyl ether oxidation (2012) (12)
- How the choice of a computational model could rule the chemical interpretation: The Ni(II) catalyzed ethylene dimerization as a case study (2009) (12)
- Optoeletronic properties of poly(N‐alkenyl‐carbazole)s driven by polymer stereoregularity (2018) (12)
- Modeling Polymerization Reactions at Aluminum-Based Catalysts: Is DFT a Reliable Computational Tool? (2001) (12)
- Theoretical and Experimental Study of the Reaction between Ammonium Nitrate and Sodium Salts (2016) (12)
- Vibrational behavior of tetrahedral d0 oxo-compounds: A theoretical study (2006) (12)
- Mixed lithium-sodium (LiNaCO3) and lithium-potassium (LiKCO3) carbonates for low temperature electrochemical applications: Structure, electronic properties and surface reconstruction from ab-initio calculations (2016) (12)
- Covalent vs electrostatic interactions in rare earth systems: a comparative study of U(III), U(IV), and U(V) and Nd(III) bonding properties by DFT and CAS-PT2 approaches. (2009) (12)
- Toward an Accurate Modeling of the Water−Zeolite Interaction: Calibrating the DFT Approach (2010) (12)
- STRUCTURE AND EPR PARAMETERS OF CUC2H2 FROM A DENSITY FUNCTIONAL APPROACH (1995) (12)
- Quantifying electron delocalization in orthogonal channels: Theoretical investigation of σ and π aromaticity in [C6I6]2+ and [C6Cl6]2+ (2007) (12)
- Capillary electrophoresis of inorganic anions in hydro-organic media. Influence of ion-pairing and solvation phenomena. (2004) (12)
- Backbone effects on the charge transport in poly-imidazole membranes: a theoretical study (2013) (12)
- Bridging the gap between the topological and orbital description of hydrogen bonding: the case of the formic acid dimer and its sulfur derivatives. (2006) (11)
- COMMENT ON: A THEORETICAL STUDY OF BONDING IN LANTHANIDE TRIHALIDES BY DENSITY FUNCTIONAL METHODS. AUTHORS' REPLY (1999) (11)
- Correction to “Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory” (2012) (11)
- Can molecular quantum descriptors predict the butene selectivity in nickel(II) catalyzed ethylene dimerization? A QSPR study (2010) (11)
- From iridoids to dyes: a theoretical study on genipin reactivity (2014) (11)
- A qualitative model to identify non-radiative decay channels: the spiropyran as case study (2016) (11)
- Aggregation Effects on Pigment Coatings: Pigment Red 179 as a Case Study (2019) (11)
- Assessing the performances of some recently proposed density functionals for the description of organometallic structures (2013) (11)
- The mechanism of spin polarization in aromatic free radicals (2000) (11)
- Spin trapping by bis(benzene)chromium: A density functional study (2003) (11)
- 22π-Electrons [1.1.1.1.1] pentaphyrin as a new photosensitizing agent for water disinfection: experimental and theoretical characterization (2016) (10)
- Modulation of intramolecular proton transfer by electronic excitation and environment: 2‐Pyridone as a case study (1994) (10)
- Structures, hyperfine parameters, and inversion barriers of cyclopropyl and oxiranyl radicals (1996) (10)
- Modeling the Modulation of Emission Behavior in E/Z Isomers of Dipyrrolyldiphenylethene: From Molecules to Nanoaggregates (2017) (10)
- Describing excited states of [n]cycloparaphenylenes by hybrid and double-hybrid density functionals: from isolated to weakly interacting molecules (2016) (10)
- The Oxidation of Thiols by Cobalt N4-Complexes: a Correlation between Theory and Experiments (2001) (10)
- Oximine form of the peptide bond as a transient modification in enzyme redox reactions (1991) (10)
- Description of the metal–ligand bonding in f-element complexes: A DFT study including scalar relativistic effects (2003) (10)
- Electronic spectrum of 2-pyridone+: Ab initio and time-dependent density functional calculations (2010) (10)
- Interplay of intrinsic and environmental effects on the magnetic properties of free radicals issuing from H-atom addition to cytosine. (2001) (9)
- Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods (1998) (9)
- A theoretical study of the competition between ethylene insertion and chain transfer in cationic aluminum systems (2000) (9)
- In Silico Prediction of Catalytic Oligomerization Degrees (2011) (9)
- Proton transfer in excited electronic states: environmental effects on the tautomerization of 2-pyridone (1994) (9)
- Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals. (2019) (9)
- O2 Activation over Ag-Decorated CeO2(111) and TiO2(110) Surfaces: A Theoretical Comparative Investigation (2020) (9)
- Density-functional calculations for large systems: Can GGA functionals Be competitive with hybrid functionals? (2010) (9)
- Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules. (2016) (9)
- Modelling the UV/visible spectrum of tetrakis(phenylethynyl)benzene (2008) (8)
- Hybrid Fuel Cells with Carbonate/Oxide Composite Electrolytes: An Electrochemical and Theoretical Insight (2015) (8)
- Solvent effects on molecular reactivity descriptors: some test cases (2004) (8)
- Investigating the role of the π-bridge characteristics in donor–π-spacer–acceptor type dyes for solar cell application: a theoretical study (2016) (8)
- Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation (2020) (8)
- Environment effects on the oxidation of thiols: cobalt phthalocyanine as a test case (2003) (8)
- Optimized GGA functional for proton transfer reactions. (2009) (8)
- A theoretical investigation of gadolinium (III) solvation in molten salts. (2005) (8)
- A density functional study of bonding of water to copper and nickel atoms (1997) (8)
- New range-separated hybrids based on the TCA density functional (2012) (8)
- Toward tailorable surfaces: a combined theoretical and experimental study of lanthanum niobate layered perovskites. (2014) (7)
- Response to "Comment on 'Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0"' [J. Chem. Phys. 143, 187101 (2015)]. (2015) (7)
- Solvent Effect on Density Functional Reactivity Indexes Applied to Substituted Nickel Phthalocyanines (2004) (7)
- Solvent effects on isomerization equilibria: An energetic analysis in the framework of density functional theory (1995) (7)
- Stationary point structure and energetics: Density functional study including solvent effects on the tautomerization of formamide and 2-pyridone (1995) (7)
- Modeling composite electrolytes for low-temperature solid oxide fuel cell application: structural, vibrational and electronic features of carbonate–oxide interfaces (2016) (7)
- Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew's Ladder of Density-Functional Approximations. (2021) (7)
- A comparative post-Hartree–Fock and density functional theory study of monochalcogenide diatomic molecules (2008) (7)
- Theoretical and Experimental Study on the Inhibition of Diethyl Ether Oxidation (2014) (7)
- Density Functional Determination of the Energetics of the Formation of trans‐Stilbene Catalyzed by Sulfenate Anions (2017) (7)
- A first combined electrochemical and modelling strategy on composite carbonate/oxide electrolytes for hybrid fuel cells (2016) (7)
- Effects of Anthryl Groups on the Charge Transport and Photovoltaic Properties of Small Triarylamine‐Based Donor‐Acceptor Molecules: A Joint Experimental and Theoretical Study (2017) (6)
- H2 Dissociation and Water Evolution on Silver-Decorated CeO2(111): A Hybrid Density Functional Theory Investigation (2019) (6)
- Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C60) Dimer and Isomers as Test Cases. (2019) (6)
- Static and dynamic approaches for the calculation of NMR parameters: Permanganate ion as a case study (2006) (6)
- Static and dynamic descriptions of bond breaking/formation: a complementary view? (2005) (6)
- In silico assessment of the HPLC-UV response coefficients (2014) (6)
- Representation of potential energy surfaces by discrete polynomials: proton transfer in malonaldehyde (2000) (6)
- General computational strategy to study polymerization reactions at aluminum-based catalysts (2003) (6)
- Dithieno[3,2-b:2′,3′-d]pyran-containing organic D-π-A sensitizers for dye-sensitized solar cells (2014) (6)
- Structural and energetic characteristics of electron deficient M2H6 compounds from a density functional approach (1994) (6)
- Development of Simple QSPR Models for the Prediction of the Heat of Decomposition of Organic Peroxides (2017) (6)
- Defect Formation and Diffusion on the (001) Surface of LiKCO3 for Fuel Cell Applications: Insight from Hybrid DFT (2016) (6)
- Origin and fine tuning of the stability of five-coordinated platinum(II) and palladium(II) species. A quantum-mechanical study (1995) (6)
- Proton transfer in the ground and excited electronic states of [2,2′-bipyridyl]-3,3′-diol. A semiempirical study (1995) (5)
- Electron Spin Densities and Density Functional Approximations: Open-Shell Polycyclic Aromatic Hydrocarbons as case study. (2020) (5)
- New Correlation Functionals In DFT: Theory And Tests (2009) (5)
- A combined Monte Carlo/DFT approach to simulate UV‐vis spectra of molecules and aggregates: Merocyanine dyes as a case study (2021) (5)
- Theoretical Study of Sticking Processes on Molecular Models of Silica Surfaces (2006) (5)
- A theoretical investigation of the dye-redox mediator interaction in dye-sensitized photovoltaic cells (2003) (5)
- Chasing unphysical TD-DFT excited states in transition metal complexes with a simple diagnostic tool. (2021) (5)
- Red‐emitting tetraphenylethylene derivative with aggregation‐induced enhanced emission for luminescent solar concentrators: A combined experimental and density functional theory study (2022) (4)
- Computation of covalent and noncovalent structural parameters at low computational cost: Efficiency of the DH-SVPD method (2020) (4)
- Violation of Hund's rule in molecules: Predicting the excited-state energy inversion by TD-DFT with double-hybrid methods. (2021) (4)
- Electrochemical synthesis of tetrakis[N-methylbenzothiazole-2(3H)-selone]selenium(2+) tetrafluroborate: an uncommon dication containing the mixed-valence Se5 framework (1996) (4)
- Chemistry of ethanediyl S,S-acetals 6- An example of vicarious nucleophilic substitution of hydrogen in 1,4-benzodithians (1993) (4)
- Understanding the properties of dithienylethenes functionalized for supramolecular self-assembly: a molecular modeling study. (2020) (4)
- Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC‐CI and TD‐DFT Study (2018) (3)
- Intrinsic and Environmental Effects on Protomeric Equilibria in the Ground and Excited Electronic States of Biological Systems (1994) (3)
- Adsorption of successive layers of H2 molecules on a model copper surface: performances of second- to fifth-rung exchange-correlation functionals (2012) (3)
- Tackling an accurate description of molecular reactivity with double-hybrid density functionals. (2022) (3)
- Double Hybrids and Noncovalent Interactions: How Far Can We Go? (2022) (3)
- Simulations of UV–visible spectra for analytical applications: phenothiazines as a case study (2014) (3)
- Modeling photonastic materials: a first computational study. (2020) (3)
- Gradient-regulated connection-based correction for the PBE exchange: the PBEtrans model (2016) (3)
- Theoretical insights into inorganic-organic intercalation products of the layered perovskite HLaNb2O7: perspectives for hybrid proton conductors. (2019) (3)
- Mechanochromic LLDPE Films Doped with NIR Reflective Paliogen Black. (2020) (3)
- In Silico Investigation of the Aggregation‐Caused Quenching: the “Tolane‐Based Molecule” Case (2019) (3)
- Defect interaction and local structural distortions in Mg-doped LaGaO3: A combined experimental and theoretical study. (2017) (3)
- Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models. (2018) (3)
- Toward the Mechanistic Understanding of the Additives’ Role on Ammonium Nitrate Decomposition: Calcium Carbonate and Calcium Sulfate as Case Studies (2020) (3)
- Electronic coupling in the reduced state lies at the origin of color changes of ommochromes (2020) (3)
- Design, synthesis, biological evaluation, NMR and DFT studies of structurally simplified trimethoxy benzamides as selective P‐glycoprotein inhibitors: the role of molecular flatness (2016) (3)
- Theoretical study of direct and water-assisted isomerization of formaldehyde radical cation. A comparison between density functional and post-Hartree—Fock approaches (Chem. Phys. Letters 224 (1994) 432) (1994) (3)
- Beyond Chemical Accuracy for Alkane Thermochemistry: The DHthermo Approach. (2021) (3)
- Stability of the polyynic form of C18, C22, C26, and C30 nanorings: a challenge tackled by range-separated double-hybrid density functionals. (2022) (3)
- Prediction of Physico-chemical Properties for Reach Based on Qspr Models (2013) (3)
- Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics. (2022) (2)
- Interaction of osmium(ii) redox probes with DNA: insights from theory. (2016) (2)
- The Contribution of Theoretical Chemistry to the Drug Design in Photodynamic Therapy (2011) (2)
- Prediction of physico-chemical properties in the context of the French PREDIMOL project (2012) (2)
- A mechanistic and kinetic study of the DEE oxidation (2011) (2)
- Towards a Greater Accuracy in DFT Calculations: From GGA to Hybrid Functionals (2012) (2)
- Dioxygenation of metal(II)‐cysteinato complexes in CDO biomimetic models: Can ruthenium and osmium reach iron performances? (2018) (2)
- Global and local QSPR models to predict the impact sensitivity of nitro compounds (2012) (2)
- Study of the peroxidation mechanism of diethyl ether (DEE) (2010) (2)
- Structural and Dynamical Features of Hydrogen Bonds from Conventional and Hybrid Density Functional Methods (1997) (2)
- Contribution to the Mechanism of Copper‐Catalyzed C—N and C—O Bond Formation (2013) (2)
- Probing the performances of HISS functionals for the description of excited states of molecular systems (2013) (1)
- On the Interplay between Molecular Packing and Optical Response in Thin Films for Organic Photovoltaics (2021) (1)
- Ruthenium(II) complexes with new large-surface ligands based on electron-accepting expanded pyridiniums: insights from density functional theory (2012) (1)
- Determining the role of the underlying orbital‐dependence of PBE0‐DH and PBE‐QIDH double‐hybrid density functionals (2017) (1)
- Pairing double hybrid functionals with a tailored basis set for an accurate thermochemistry of hydrocarbons (2021) (1)
- Non-empirical double-hybrid density functionals as reliable tools for electronic structure calculations (2022) (1)
- Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions. (2023) (1)
- Experimental and theoretical assignments of stereoregular poly(N-pentenylcarbazole) FT-IR spectra (2019) (1)
- ESR features of the bicyclobutyl radical revisited. A counterintuitive ordering of short- and long-range isotropic hyperfine coupling constants (1995) (1)
- Electrochemical Synthesis of Tetrakis(N‐methylbenzothiazole‐2(3H)‐ selone)selenium(2+) Tetrafluoroborate: An Uncommon Dication Containing the Mixed‐Valence Se5 Framework. (1996) (1)
- Corrigendum: Synergistic Effects of Metals in a Promising RuII -PtII Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties. (2016) (1)
- Development of a QSPR method for the prediction of chemicals explosibility (2008) (0)
- Ab initio DFT study of Zirconia for fuel cell application: bulk, surfaces and stabilization by aliovalent Y2O3 (2016) (0)
- Structural and electronic properties of ion-exchangeable layered perovskites (2013) (0)
- Chemistry of Ethanediyl S,S-Acetals. Part 6. An Example of Vicarious Nucleophilic Substitution of Hydrogen in 1,4-Benzodithians. (1994) (0)
- On the nature of the cobalt-nitrogen bond in the CON+2 complex. A theoretical study (1996) (0)
- Theoretical insights on acceptor-donor dyads for organic photovoltaics. (2020) (0)
- Tetrakis(N-methylbenzothiazole-2(3H)-selone) selenium(2+) tetrafluoborate: the First Cation Containing the Mixed-Valence Se5 Framework (1996) (0)
- Density functional theory studies on the structure and vibrational assignments of 2-hydroxy-4-methyl-5-nitropyridine (2012) (0)
- On the Stability Issues of TiO2-Based Composites in View of Fuel Cell Application: A Combined Experimental and Theoretical Investigation (2019) (0)
- Chemistry of Ethandiyl S,S-Acetals. Part 13. Aromatic Ring Bromination in 1,4-Benzothiazines, 1,4-Benzoxathianes and 1,4-Benzodithianes: The Occurrence of Vicarious Nucleophilic Substitution of Hydrogen and Electrophilic Aromatic Substitution Mechanisms. (1997) (0)
- Molecular Modeling as a Complementary Approach of Experimental Evaluation of Incompatibilities of Ammonium Nitrate (2016) (0)
- Mechanistic Insights into C—N Coupling Catalyzed by 1,3-Diketonate-Ligated Copper: Unprecedented Activation of Aryl Iodide (2011) (0)
- Does the gradient-regulated connection improve the description of correlated metal bond properties? (2018) (0)
- Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine (2020) (0)
- The Universal Behavior of Parameter-Free Hybrid and Double-Hybrid Models (2015) (0)
- Tuning the Photophysical Properties of Ru(II) Photosensitizers for PDT by Protonation and Metallation: A DFT Study (2023) (0)
- Role of Computational Variables on the Performances of COSMO-SAC Model: A Combined Theoretical and Experimental Investigation (2021) (0)
- Toward a new hybrid proton conductor: lanthanum niobate layered perovskites as a source of tailorable surfaces (2014) (0)
- Morphology and Charge Transport in Amorphous and Crystalline P 3 HT and PBTTT : Insights From Theory † (2015) (0)
- On the starting blocks (2014) (0)
- A theoretical investigation on the interaction of a new gene vector with DNA (2008) (0)
- A global analysis of excited states: the global transition contribution grids (2021) (0)
- Chapter 14 Quantum chemical topology and reactivity: A comparative static and dynamic study on a SN2 reaction (2007) (0)
- Development of a new QSPR based tool to predict explosibility properties of chemical substances within the framework of REACH and GHS (2010) (0)
- Quantitative structure-property relationship studies for predicting explosibility of nitroaromatic compounds (2008) (0)
- Inside Cover: Synergistic Effects of Metals in a Promising RuII−PtII Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties (Chem. Eur. J. 27/2016) (2016) (0)
- Theoretical Insights on the Chemical Reactivity of Metalloporphyrins Using Density Functional Theory (2006) (0)
- Experimental And Theoretical Approach Of Surface Reactivity Of CeO2 For SOFC Application (2011) (0)
- Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory (2022) (0)
- Cover Image (2018) (0)
- Hydrogen abstraction from by imide-N-oxyl radicals with and without O2: a DFT theoretical study (2015) (0)
- Protocols for the in-silico screening of the perceived color of industrial dyes: Anthraquinones and indigos as study cases (2022) (0)
- Aggregation-Induced Emission: a challenge for computational chemistry. The example of TPA-BMO. (2021) (0)
- S 1 Supporting information for : Pd ( II ) and Ni ( II ) complexes featuring a “ phosphasalen ” ligand : synthesis and DFT study (2011) (0)
- Vibrational versus electronic isotropic polarizability and first hyperpolarizability of a series of cis - Ru (II) - bipyridine complexes: A non-empirical investigation (2008) (0)
- Prediction of impact sensivity of nitro energetic compounds using QSPR approaches (2011) (0)
- Assessing modern GGA functionals for solids - SUPPLEMENTARY MATERIAL - (2012) (0)
- Preface to the special collection in honour of Vincenzo Barone (2012) (0)
- Issue Information (2017) (0)
- University of Groningen Comment on "About the calculation of exchange coupling constants using density-functional theory (2006) (0)
- Prediction of the physico-chemical properties of nitroaromatic compounds using QSPR models (2011) (0)
- On the Stability Issues of TiO₂-Based Composites in View of Fuel Cell Application: A Combined Experimental and Theoretical Investigation (2019) (0)
- The contribution of computational studies to photodynamic therapy: Challenges and opportunities for the future of computational prediction (2017) (0)
- Preface to XXV ChiTEI issue - Preface (2000) (0)
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What Schools Are Affiliated With Carlo Adamo?
Carlo Adamo is affiliated with the following schools:
- Sorbonne University
- University of California, Berkeley
- University of Santiago, Chile
- Indiana University
- Paris Sciences et Lettres University
- University of Fribourg
- Paris Diderot University
- Grenoble Alpes University
- Federal University of Toulouse Midi-Pyrénées
- Scuola Normale Superiore di Pisa
- Indiana University Bloomington
- University of Nantes
- Stanford University
