Optimization of atomic density-fitting basis functions for molecular two-electron integral approximations

Ullmann-type C–Se Cross-Coupling in the Hydantoin Family: Synthesis, Mechanistic Studies, and Tests of Biological Activity

(2020) Oleksandr Vyhivskyi et al.   JOURNAL OF ORGANIC CHEMISTRY

Electrochemical Analysis of the Mechanism of Potassium‐Ion Insertion into K‐rich Prussian Blue Materials

(2020) Eduard E. Levin et al.   ChemElectroChem

Heptalene Synthesis by Addition of Aryl Acetylenes to Azulenes

(2020) K. R. Briling et al.   RUSSIAN JOURNAL OF ORGANIC CHEMISTRY

Control of Photoisomerization of an Azoazacryptand by Anion Binding and Cucurbit[8]uril Encapsulation in an Aqueous Solution

(2020) Aleksandr S. Oshchepkov et al.   JOURNAL OF ORGANIC CHEMISTRY

Atomic basis functions for molecular electronic structure calculations

(2019) Dimitri N. Laikov   THEORETICAL CHEMISTRY ACCOUNTS

Additive atomic approximation for relativistic effects: A two-component Hamiltonian for molecular electronic structure calculations

(2019) Dimitri N. Laikov   JOURNAL OF CHEMICAL PHYSICS

Simulation vs Understanding A Tension, in Quantum Chemistry and Beyond. Part A. Stage Setting

(2019) Roald Hoffmann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Simulation vs Understanding A Tension, in Quantum Chemistry and Beyond. PART B The March of Simulation, for Better or Worse

(2019) Roald Hoffmann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Simulation vs Understanding A Tension, in Quantum Chemistry and Beyond. Part C. Toward Consilience

(2019) Roald Hoffmann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

(2019) Benjamin P. Pritchard et al.   Journal of Chemical Information and Modeling

A Silica-Supported Monoalkylated Tungsten Dioxo Complex Catalyst for Olefin Metathesis

(2018) Niladri Maity et al.   ACS Catalysis

Automatic Generation of Auxiliary Basis Sets

(2017) Georgi L. Stoychev et al.   Journal of Chemical Theory and Computation

Protonation Behavior of 1,1′-Bi-2-naphthol and Insights into Its Acid-Catalyzed Atropisomerization

(2017) Alexander M. Genaev et al.   ORGANIC LETTERS

N,N′-Dialkyl-N,N′-diaryl-1,10-phenanthroline-2,9-dicarboxamides as donor ligands for separation of rare earth elements with a high and unusual selectivity. DFT computational and experimental studies

(2015) Yu. A. Ustynyuk et al.   CHEMICAL COMMUNICATIONS

N-heterocyclic carbene copper(i) catalysed N-methylation of amines using CO2

(2015) Orlando Santoro et al.   DALTON TRANSACTIONS

Analytical gradients of the state-average complete active space self-consistent field method with density fitting

(2015) Mickaël G. Delcey et al.   JOURNAL OF CHEMICAL PHYSICS

Conformational Flexibility of Fused Tetracenedione Propellers Obtained from One-Pot Reductive Dimerization of Acetylenic Quinones

(2015) Sergei F. Vasilevsky et al.   JOURNAL OF ORGANIC CHEMISTRY

Rhodacarboranes as catalysts for oxidative coupling of benzoic acid with diphenylacetylene

(2015) D. A. Loginov et al.   RUSSIAN CHEMICAL BULLETIN

Density fitting for three-electron integrals in explicitly correlated electronic structure theory

(2014) James C. Womack et al.   JOURNAL OF CHEMICAL PHYSICS

Electrochemically Deprotonated Chiral Nickel(II) Glycinate in Stereoselective Nucleophilic Addition to Michael Acceptors: Advantages and Limitations

(2014) Tatiana V. Magdesieva et al.   ORGANOMETALLICS

Study of structural and dynamic characteristics of copper(ii) amino acid complexes in solutions by combined EPR and NMR relaxation methods

(2014) Mikhail S. Bukharov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pyridinedicarboxylic Acid Diamides as Selective Ligands for Extraction and Separation of Trivalent Lanthanides and Actinides: DFT Study

(2014) Yuri A. Ustynyuk et al.   SOLVENT EXTRACTION AND ION EXCHANGE

Chemical and electrocatalytic cascade cyclization of salicylaldehyde with three molecules of malononitrile: ‘one-pot’ simple and efficient way to the chromeno[2,3-b]pyridine scaffold

(2014) Michail N. Elinson et al.   TETRAHEDRON

Attractive electron-electron interactions within robust local fitting approximations

(2013) Patrick Merlot et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Formation of H2O2 on Au20 and Au19Pd Clusters: Understanding the Structure Effect on the Atomic Level

(2013) Anna V. Beletskaya et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spin Density and Cluster Dynamics in Sc3N@C80– upon [5,6] Exohedral Functionalization: An ESR and DFT Study

(2013) Bevan Elliott et al.   Journal of Physical Chemistry C

Oxo-Functionalization and Reduction of the Uranyl Ion through Lanthanide-Element Bond Homolysis: Synthetic, Structural, and Bonding Analysis of a Series of Singly Reduced Uranyl–Rare Earth 5f1-4fn Complexes

(2013) Polly L. Arnold et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Complete Reaction Pathway of Ruthenium-Catalyzed Olefin Metathesis of Ethyl Vinyl Ether: Kinetics and Mechanistic Insight from DFT

(2013) Yury Minenkov et al.   ORGANOMETALLICS

Synthesis of Ruthenium Half-Sandwich Complexes by Naphthalene Replacement in [CpRu(C10H8)]+

(2012) Dmitry S. Perekalin et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory

(2012) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

A Structural and Stability Evaluation of Au12 from an Isolated Cluster to the Deposited Material

(2012) Dina F. Mukhamedzyanova et al.   Journal of Physical Chemistry C

Organometallic Complexes of Graphene: Toward Atomic Spintronics Using a Graphene Web

(2011) Stas M. Avdoshenko et al.   ACS Nano

Phenyl-substituted planar binuclear phthalo- and naphthalocyanines: synthesis and investigation of physicochemical properties

(2011) Tatiana V. Dubinina et al.   DYES AND PIGMENTS

Spin Crossover in Tetranuclear Cyanide-Bridged Iron(II) Square Complexes: A Theoretical Study

(2011) Ekaterina M. Zueva et al.   INORGANIC CHEMISTRY

Macrocyclic Complexes of Palladium(II) with Benzothiacrown Ethers: Synthesis, Characterization, and Structure ofcisandtransIsomers

(2011) Svetlana N. Dmitrieva et al.   INORGANIC CHEMISTRY

Communication: Stabilization of radical anions with weakly bound electron in condensed media: A case study of diacetonyl radical anion

(2011) Elizaveta V. Saenko et al.   JOURNAL OF CHEMICAL PHYSICS

On the mechanism of catalytic conversion of fatty acids into hydrocarbons in the presence of palladium catalysts on alumina

(2011) A. S. Berenblyum et al.   PETROLEUM CHEMISTRY

Binuclear Uranium(VI) Complexes with a “Pacman” Expanded Porphyrin: Computational Evidence for Highly Unusual Bis-Actinyl Structures

(2010) Qing-Jiang Pan et al.   CHEMISTRY-A EUROPEAN JOURNAL

Paramagnetic (1,3-Diborolyl)ruthenium Triple-Decker Complexes and Transformation into Diamagnetic Complexes Having Bridging 1,3-Diborafulvene Ligands

(2010) Elena V. Mutseneck et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Structure and photochemical rearrangement of the 3,3-dimethylbut-1-yne radical cation

(2010) Daniil A. Tyurin et al.   MENDELEEV COMMUNICATIONS

1,3-Dipolar addition reactions to fullerenes: the role of the local curvature of carbon surface

(2010) D. Sh. Sabirov et al.   RUSSIAN CHEMICAL BULLETIN

First Optically Active Phosphapalladacycle Bearing a Phosphorus Atom in an Axially Chiral Environment

(2009) Valery V. Dunina et al.   ORGANOMETALLICS

Crown Ether Inclusion Complexes of the Early Actinide Elements, [AnO2(18-crown-6)]n+, An = U, Np, Pu andn= 1, 2: A Relativistic Density Functional Study

(2008) Grigory A. Shamov et al.   INORGANIC CHEMISTRY

Theoretical Study of the Oxygen Exchange in Uranyl Hydroxide. An Old Riddle Solved?

(2008) Grigory A. Shamov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY