Artem Oganov | Academic Influence

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Artem Oganov

Chemistry

#461

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#849

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chemistry Degrees

Artem Oganov

Engineering

#2117

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#2964

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Materials Science

#142

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#144

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Applied Physics

#668

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#690

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Chemistry
Engineering

Artem Oganov's Degrees

PhD Crystallography Moscow State University

Why Is Artem Oganov Influential?

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According to Wikipedia, Artem R. Oganov is a Russian theoretical crystallographer, mineralogist, chemist, physicist, and materials scientist. He is known mostly for his works on computational materials discovery and crystal structure prediction, studies of matter at extreme conditions, including matter of planetary interiors.

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Artem Oganov'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

Crystal structure prediction using ab initio evolutionary techniques: principles and applications. (2006) (1761)
Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs (2015) (1590)
New developments in evolutionary structure prediction algorithm USPEX (2013) (899)
Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D″ layer (2004) (879)
USPEX - Evolutionary crystal structure prediction (2006) (828)
How evolutionary crystal structure prediction works--and why. (2011) (815)
Transparent dense sodium (2009) (592)
Ionic high-pressure form of elemental boron (2009) (568)
Superhard monoclinic polymorph of carbon. (2009) (453)
Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions (2013) (386)
Phagraphene: A Low-Energy Graphene Allotrope Composed of 5-6-7 Carbon Rings with Distorted Dirac Cones. (2015) (375)
Unexpected Stable Stoichiometries of Sodium Chlorides (2012) (368)
Structure prediction drives materials discovery (2019) (313)
High-pressure phases of CaCO3: Crystal structure prediction and experiment (2006) (303)
Report on the sixth blind test of organic crystal structure prediction methods (2016) (301)
A stable compound of helium and sodium at high pressure. (2013) (230)
Rational design of all organic polymer dielectrics (2014) (229)
A little bit of lithium does a lot for hydrogen (2009) (217)
Anisotropy of Earth's D″ layer and stacking faults in the MgSiO3 post-perovskite phase (2005) (210)
Modern methods of crystal structure prediction (2011) (203)
The elastic constants of MgSiO3 perovskite at pressures and temperatures of the Earth's mantle (2001) (195)
Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2 (2011) (187)
Novel high pressure structures of polymeric nitrogen. (2009) (181)
Ionic high-pressure form of elemental boron (2009) (181)
Novel high-pressure structures of MgCO3, CaCO3 and CO2 and their role in Earth's lower mantle (2008) (180)
Superconducting high pressure phase of germane. (2008) (180)
Ruby, metals, and MgO as alternative pressure scales: A semiempirical description of shock-wave, ultrasonic, x-ray, and thermochemical data at high temperatures and pressures (2007) (178)
How to quantify energy landscapes of solids. (2009) (173)
Crystal structure transformations in SiO2 from classical and ab initio metadynamics (2006) (170)
Superconductivity at 161 K in thorium hydride ThH10: Synthesis and properties (2019) (170)
Anomalous High‐Temperature Superconductivity in YH6 (2021) (157)
Accelerating crystal structure prediction by machine-learning interatomic potentials with active learning (2018) (154)
In situ observations of phase transition between perovskite and CaIrO3-type phase in MgSiO3 and pyrolitic mantle composition (2005) (152)
All-electron and pseudopotential study of MgO: Equation of state, anharmonicity, and stability (2003) (152)
Ab initio elasticity and thermal equation of state of MgSiO3 perovskite (2001) (152)
How to predict very large and complex crystal structures (2010) (152)
High-pressure crystal structures and superconductivity of Stannane (SnH4) (2010) (139)
Structural stability of silica at high pressures and temperatures (2005) (137)
Ab initio lattice dynamics and structural stability of MgO (2003) (135)
Valence state and spin transitions of iron in Earth's mantle silicates (2006) (133)
Novel structures and superconductivity of silane under pressure. (2009) (121)
Synthesis of clathrate cerium superhydride CeH9 at 80-100 GPa with atomic hydrogen sublattice (2018) (121)
Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials (2010) (120)
On the hardness of a new boron phase, orthorhombic γ-B28 (2008) (119)
Graphane sheets and crystals under pressure (2011) (116)
Evolutionary crystal structure prediction as a tool in materials design (2008) (116)
Comparative study of quasiharmonic lattice dynamics, molecular dynamics and Debye model applied to MgSiO3 perovskite. (2000) (116)
Denser than diamond: Ab initio search for superdense carbon allotropes (2011) (112)
Structure, Bonding, and Mineralogy of Carbon at Extreme Conditions (2013) (111)
The high-pressure phase of alumina and implications for Earth's D'' layer. (2005) (110)
Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications. (2012) (109)
Stability of xenon oxides at high pressures. (2012) (109)
Boron: a hunt for superhard polymorphs (2009) (103)
Novel stable compounds in the Mg-O system under high pressure. (2013) (97)
Superconducting praseodymium superhydrides (2019) (95)
Structure of the metallic ζ-phase of oxygen and isosymmetric nature of the ε-ζ phase transition : Ab initio simulations (2007) (95)
A model of hardness and fracture toughness of solids (2019) (95)
Dissociation of methane under high pressure. (2010) (93)
Elasticity of the superconducting metals V, Nb, Ta, Mo, and W at high pressure (2008) (91)
On Distribution of Superconductivity in Metal Hydrides (2018) (90)
Simple and accurate model of fracture toughness of solids (2018) (90)
High-pressure structures of lithium, potassium, and rubidium predicted by an ab initio evolutionary algorithm (2008) (89)
Superconductivity at 253 K in lanthanum–yttrium ternary hydrides (2020) (89)
Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study. (2014) (87)
The performance of minima hopping and evolutionary algorithms for cluster structure prediction. (2008) (82)
Actinium Hydrides AcH10, AcH12, and AcH16 as High-Temperature Conventional Superconductors. (2018) (80)
Understanding the nature of “superhard graphite” (2012) (80)
Modern Methods of Crystal Structure Prediction: OGANOV:CRYSTAL - METHODS O-BK (2010) (80)
Evolutionary Method for Predicting Surface Reconstructions with Variable Stoichiometry: Application GaN (101bar1) Surface with Oxygen Adatoms (2013) (78)
Hydrogen sulfide at high pressure: change in stoichiometry (2016) (77)
Compressed carbon nanotubes: A family of new multifunctional carbon allotropes (2013) (76)
Exotic behavior and crystal structures of calcium under pressure (2010) (75)
The phase diagram and hardness of carbon nitrides (2014) (74)
Uranium polyhydrides at moderate pressures: Prediction, synthesis, and expected superconductivity (2017) (73)
High-Temperature Superconductivity in a Th-H System under Pressure Conditions. (2017) (73)
Stability and compressibility of the high-pressure phases of Al2O3 up to 200 GPa: Implications for the electrical conductivity of the base of the lower mantle (2006) (71)
Variable cell nudged elastic band method for studying solid-solid structural phase transitions (2013) (71)
Intrinsic anharmonicity in equations of state and thermodynamics of solids (2004) (71)
Two-dimensional magnetic boron (2015) (68)
Crystal fingerprint space--a novel paradigm for studying crystal-structure sets. (2010) (67)
Towards the theory of hardness of materials (2010) (66)
Ab initio study of the high-pressure behavior of CaSiO3 perovskite (2005) (65)
Fe–C and Fe–H systems at pressures of the Earth's inner core (2012) (63)
Emergence of Novel Polynitrogen Molecule-like Species, Covalent Chains, and Layers in Magnesium–Nitrogen MgxNy Phases under High Pressure (2017) (58)
Pressure-induced stabilization and insulator-superconductor transition of BH. (2013) (57)
Rhombohedral superhard structure of BC2N (2009) (56)
Novel lithium-nitrogen compounds at ambient and high pressures (2015) (56)
Systematic search for low-enthalpy sp3 carbon using evolutionary metadynamics (2012) (56)
Thermochemical electronegativities of the elements (2021) (56)
Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles". (2016) (55)
Synthesis of molecular metallic barium superhydride: pseudocubic BaH12 (2021) (55)
Evolutionary metadynamics: a novel method to predict crystal structures (2012) (55)
High-Pressure Synthesis of Magnetic Neodymium Polyhydrides. (2019) (54)
Ultra-incompressible phases of tungsten dinitride predicted from first principles (2009) (54)
New Tungsten Borides, Their Stability and Outstanding Mechanical Properties. (2018) (54)
High-pressure phase transformations of FeS: Novel phases at conditions of planetary cores (2008) (53)
Phase transitions and equation of state of forsterite to 90 GPa from single-crystal X-ray diffraction and molecular modeling (2014) (53)
Ab initio molecular dynamics study of CaSiO3 perovskite at P-T conditions of earth's lower mantle (2006) (53)
Novel high pressure structures and superconductivity of CaLi2. (2010) (52)
Pressure-stabilized hafnium nitrides and their properties (2017) (52)
Topology-based crystal structure generator (2019) (52)
Computational Search for Novel Hard Chromium-Based Materials. (2017) (51)
Synthesis of Borophenes: Anisotropic, Two‐Dimensional Boron Polymorphs. (2016) (51)
MoG-VQE: Multiobjective genetic variational quantum eigensolver (2020) (50)
Computational Prediction of Boron-Based MAX Phases and MXene Derivatives (2020) (50)
High-pressure phases in the Al2SiO5 system and the problem of aluminous phase in the Earth's lower mantle: ab initio calculations (2000) (49)
Grain boundary phases in bcc metals. (2017) (48)
New reconstructions of the (110) surface of rutile TiO2 predicted by an evolutionary method. (2014) (46)
Superconductivity of lithium-doped hydrogen under high pressure. (2014) (46)
Energy-free machine learning force field for aluminum (2017) (45)
Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides. (2013) (44)
Machine learning scheme for fast extraction of chemically interpretable interatomic potentials (2016) (43)
From four- to six-coordinated silica: Transformation pathways from metadynamics (2007) (43)
Investigation of exotic stable calcium carbides using theory and experiment (2015) (42)
Synthesis of β-Mg(2)C(3): a monoclinic high-pressure polymorph of magnesium sesquicarbide. (2014) (42)
Ab initio theory of planetary materials (2005) (41)
First-principles determination of the structure of magnesium borohydride. (2012) (41)
CrystalExplorer: a tool for displaying Hirshfeld surfaces and visualising intermolecular interactions in molecular crystals (2006) (40)
Iron superhydrides FeH5 and FeH6: stability, electronic properties and superconductivity (2017) (39)
Variable-composition structural optimization and experimental verification of MnB3 and MnB4. (2014) (39)
Predicting polymeric crystal structures by evolutionary algorithms. (2014) (39)
Superconducting high-pressure phase of platinum hydride from first principles (2011) (39)
Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study. (2015) (39)
Nanotwinned Boron Suboxide (B6O): New Ground State of B6O. (2016) (39)
Application of machine learning methods for predicting new superhard materials (2020) (38)
Novel Hydrogen Hydrate Structures under Pressure (2013) (38)
High-Temperature Superconducting Phases in Cerium Superhydride with a T_{c} up to 115 K below a Pressure of 1 Megabar. (2021) (38)
Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure (2013) (37)
Theoretical investigation of metastable Al2SiO5 polymorphs. (2001) (37)
Pressure-induced novel compounds in the Hf-O system from first-principles calculations (2015) (37)
Superconductivity of novel tin hydrides (SnnHm) under pressure (2015) (37)
Absence of superconductivity in the high-pressure polymorph of MgB 2 (2009) (37)
Computational discovery of hard and superhard materials (2019) (37)
Prediction of novel stable compounds in the Mg-Si-O system under exoplanet pressures (2015) (36)
Novel superhard B-C-O phases predicted from first principles. (2016) (36)
Iron silicides at pressures of the Earth's inner core (2010) (36)
The 2021 room-temperature superconductivity roadmap (2021) (35)
Synthesis of Ultra-incompressible sp3-Hybridized Carbon Nitride with 1:1 Stoichiometry (2014) (35)
Mechanisms of Al3+ incorporation in MgSiO3 post-perovskite at high pressures (2006) (35)
Crystal structure prediction: reflections on present status and challenges. (2018) (34)
Imaging Domain Reversal in an Ultrathin Van der Waals Ferromagnet (2020) (34)
The high-pressure phase of boron, γ-B28: Disputes and conclusions of 5 years after discovery (2011) (33)
First-principles study of Zr–N crystalline phases: phase stability, electronic and mechanical properties (2017) (33)
Crystal structure prediction and simulations of structural transformations: metadynamics and evolutionary algorithms (2007) (32)
Pressure-driven formation and stabilization of superconductive chromium hydrides (2015) (32)
Superconductivity of LaH10 and LaH16 polyhydrides (2018) (31)
Prediction of a new ground state of superhard compound B6O at ambient conditions (2016) (30)
Exploring the Real Ground-State Structures of Molybdenum Dinitride (2016) (30)
Raman spectroscopy and x-ray diffraction of sp3CaCO3 at lower mantle pressures (2017) (30)
Lattice dynamics of MgO at high pressure: theory and experiment. (2006) (29)
Crystal Structure Prediction Using Evolutionary Approach (2010) (29)
Stable magnesium peroxide at high pressure (2015) (29)
Equations of state of Al, Au, Cu, Pt, Ta, and W and revised ruby pressure scale (2006) (28)
Backbone NxH compounds at high pressures. (2014) (28)
Electronic and phonon instabilities in face-centered-cubic alkali metals under pressure studied using ab initio calculations (2007) (28)
New two-dimensional phase of tin chalcogenides: Candidates for high-performance thermoelectric materials (2019) (28)
Generalized evolutionary metadynamics for sampling the energy landscapes and its applications (2015) (27)
Ab initio thermodynamics of MgSiO3 perovskite at high pressures and temperatures. (2005) (27)
Diverse Chemistry of Stable Hydronitrogens, and Implications for Planetary and Materials Sciences (2014) (27)
Ab initio theory of phase transitions and thermoelasticity of minerals (2002) (27)
Novel superconducting skutterudite-type phosphorus nitride at high pressure from first-principles calculations (2014) (26)
Boron phosphide under pressure: In situ study by Raman scattering and X-ray diffraction (2014) (26)
Novel Strongly Correlated Europium Superhydrides. (2020) (25)
Exotic Two-Dimensional Structure: The First Case of Hexagonal NaCl. (2020) (25)
Method for Simultaneous Prediction of Atomic Structure and Stability of Nanoclusters in a Wide Area of Compositions. (2018) (25)
Explaining stability of transition metal carbides – and why TcC does not exist (2016) (25)
Novel Stable Compounds in the C-H-O Ternary System at High Pressure (2016) (24)
d‐AO spherical aromaticity in Ce6O8 (2016) (24)
High-Temperature Superconductivity in Cerium Superhydrides (2021) (24)
Superconducting high-pressure phase of cesium iodide (2009) (24)
Atomic-scale observation and analysis of chemical ordering in M3B2 and M5B3 borides (2018) (24)
Fermi surface nesting and phonon instabilities in simple cubic calcium (2008) (23)
Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc03961a (2017) (22)
Prediction of a stable post-post-perovskite structure from first principles (2014) (22)
Unexpected reconstruction of the α-boron (111) surface. (2014) (22)
Stability of numerous novel potassium chlorides at high pressure (2014) (22)
Exotic stable calcium carbides: theory and experiment (2015) (21)
Prediction of new thermodynamically stable aluminum oxides (2015) (21)
Unexpected stable phases of tungsten borides. (2018) (21)
Refined phase diagram of the H-S system with high- T c superconductivity (2017) (21)
A Revisited Mechanism of the Graphite-to-Diamond Transition at High Temperature (2020) (20)
Novel compounds in the Zr-O system, their crystal structures and mechanical properties. (2015) (20)
Antiferromagnetic Stabilization in the Ti8O12 Cluster. (2016) (20)
Efficient technique for computational design of thermoelectric materials (2016) (20)
Structure, Stability and Mechanical Properties of Boron-Rich Mo-B Phases: A Computational Study. (2019) (20)
Tuning the crystal structure and electronic states of Ag2Se: Structural transitions and metallization under pressure (2014) (20)
Stable reconstruction of the (110) surface and its role in pseudocapacitance of rutile-like RuO2 (2017) (20)
How do chemical properties of the atoms change under pressure (2015) (19)
Coevolutionary search for optimal materials in the space of all possible compounds (2018) (19)
Effect of hydrostatic pressure on the crystal structure of sodium oxalate: X-ray diffraction study and ab initio simulations (2006) (19)
Computational mineral physics and the physical properties of perovskite (2002) (19)
The crystal structure and thermal expansion of the perovskite-type Nd0.75Sm0.25GaO3: powder diffraction and lattice dynamical studies (2004) (18)
Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction (2019) (18)
Author ' s personal copy Novel high-pressure structures of MgCO 3 , CaCO 3 and CO 2 and their role in Earth ' s lower mantle (2008) (18)
Crystal morphology and surface structures of orthorhombic MgSiO3 perovskite (2005) (17)
Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations. (2008) (17)
Effects of ferroelectric polarization on surface phase diagram: Evolutionary algorithm study of the BaTiO 3 (001) surface (2015) (17)
Superconductivity and equation of state of lanthanum at megabar pressures (2019) (17)
Novel high-pressure calcium carbonates (2017) (17)
Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system (2014) (16)
Crystal structures classifier for an evolutionary algorithm structure predictor (2008) (16)
Theoretical Studies of High-Pressure Phases, Electronic Structure, and Vibrational Properties of NaNH2 (2012) (16)
Emergence of novel hydrogen chlorides under high pressure. (2015) (16)
Formation of Stoichiometric CsFn Compounds (2014) (16)
Thermodynamics of mixing in MgSiO3-Al2O3 perovskite and ilmenite from ab initio calculations (2010) (16)
Predicting the ground-state structure of sodium boride (2018) (15)
Superconductivity and unexpected chemistry of germanium hydrides under pressure (2017) (15)
Formation of As-As Interlayer Bonding in the collapsed tetragonal phase of NaFe2As2 under pressure (2015) (15)
Nonempirical Definition of the Mendeleev Numbers: Organizing the Chemical Space (2020) (14)
Mechanism of the fcc-to-hcp phase transformation in solid Ar. (2016) (14)
Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure (2018) (14)
First-principles calculations of the dielectric and vibrational properties of ferroelectric and paraelectric BaAl2O4 (2014) (14)
High-pressure behavior of the Fe–S system and composition of the Earth’s inner core (2017) (14)
Computational Search for New W–Mo–B Compounds (2020) (14)
Crystal structure prediction and its application in Earth and materials sciences. (2014) (14)
Structural transformations of minerals in deep geospheres: A review (2006) (14)
Search for stable cocrystals of energetic materials using the evolutionary algorithm USPEX. (2020) (14)
Novel sp3 forms of carbon predicted by evolutionary metadynamics and analysis of their synthesizability using transition path sampling (2012) (14)
WB5− x: Synthesis, Properties, and Crystal Structure—New Insights into the Long‐Debated Compound (2020) (13)
Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface. (2016) (13)
Computer simulation studies of minerals (2002) (13)
Alkali subhalides: high-pressure stability and interplay between metallic and ionic bonds. (2016) (13)
Ab initio study of the high-pressure behavior of CaSiO 3 perovskite (2005) (13)
Phase diagram of uranium from ab initio calculations and machine learning (2019) (13)
Intrinsic Anharmonicity in Equations of State of Solids and Minerals (2004) (13)
Discovery of new boron-rich chalcogenides: orthorhombic B6X (X=S, Se) (2019) (13)
Boron oxides under pressure: Prediction of the hardest oxides (2018) (12)
Nitrogen oxides under pressure: stability, ionization, polymerization, and superconductivity (2015) (12)
A Novel Phase of Li15Si4 Synthesized under Pressure (2015) (12)
Boron monosulfide: Equation of state and pressure-induced phase transition (2018) (12)
Hydrocarbons under Pressure: Phase Diagrams and Surprising New Compounds in the C–H System (2019) (12)
The unexpectedly rich reconstructions of rutile TiO2(011)-(2 × 1) surface and the driving forces behind their formation: an ab initio evolutionary study. (2016) (12)
AICON: A program for calculating thermal conductivity quickly and accurately (2019) (12)
First-principles investigation of Zr-O compounds, their crystal structures, and mechanical properties (2017) (12)
Stable and hard hafnium borides: A first-principles study (2019) (11)
Prediction of Novel van der Waals Boron Oxides with Superior Deep-Ultraviolet Nonlinear Optical Performance. (2021) (11)
Prediction of the atomic structure and stability for the ensemble of silicon nanoclusters passivated by hydrogen (2014) (11)
Magnetic borophenes from an evolutionary search (2019) (11)
Equations of state of Cu and Ag and revised ruby pressure scale (2003) (11)
Crystal structure of CaRhO3 polymorph: High-pressure intermediate phase between perovskite and post-perovskite (2012) (11)
AICON2: A program for calculating transport properties quickly and accurately (2021) (10)
Tetrahedral honeycomb surface reconstructions of quartz, cristobalite and stishovite (2018) (10)
The stability and unexpected chemistry of oxide clusters. (2018) (10)
Anisotropy of Earth ’ s D ” layer and stacking faults in MgSiO 3 post-perovskite (2009) (10)
Formation of copper boride on Cu(111) (2019) (10)
High‐pressure phases of NaAlH4 from first principles (2012) (10)
Synthesis of clathrate cerium superhydride CeH9 at 80 GPa with anomalously short H-H distance (2018) (10)
Rational design of inorganic dielectric materials with expected permittivity (2015) (9)
Effect of paramagnetic impurities on superconductivity in polyhydrides: $\textit{s}$-wave order parameter in Nd-doped LaH$_{10}$ (2022) (9)
Comment on "Superhard Semiconducting Optically Transparent High Pressure Phase of Boron" (2009) (9)
Old puzzle of incommensurate crystal structure of calaverite AuTe2 and predicted stability of novel AuTe compound (2018) (9)
Insulating states ofLiBeH3under extreme compression (2009) (9)
Electronegativity and chemical hardness of elements under pressure (2015) (9)
First-principles study of thermoelectric properties of Mg2Si–Mg2Pb semiconductor materials (2018) (8)
Thermodynamics of mixing in MgSiO 3 – Al 2 O 3 perovskite and ilmenite from ab initio calculations (2010) (8)
Synthesis and Superconductivity of Yttrium Hexahydride Im$\bar3$m-YH$_6$ (2019) (8)
From Linear Molecular Chains to Extended Polycyclic Networks: Polymerization of Dicyanoacetylene (2017) (8)
BaC: a thermodynamically stable layered superconductor. (2014) (8)
High throughput exploration of ZrxSi1 − xO2 dielectrics by evolutionary first-principles approaches (2014) (8)
A novel phase of beryllium fluoride at high pressure. (2015) (8)
The impact of electron correlations on the energetics and stability of silicon nanoclusters. (2016) (7)
Prediction and Synthesis of Dysprosium Hydride Phases at High Pressure. (2020) (7)
Sr‐Doped Superionic Hydrogen Glass: Synthesis and Properties of SrH22 (2021) (7)
Prediction of thermodynamically stable Li-B compounds at ambient pressure. (2017) (7)
Enhancement of the superconducting critical temperature realized in the La-Ce-H system at moderate pressures (2022) (7)
Fast general two- and three-body interatomic potential (2019) (7)
Unusual Chemistry of the C-H-N-O System under Pressure and Implications for Giant Planets. (2020) (7)
Effect of Magnetic Impurities on Superconductivity in LaH10 (2022) (7)
Role of temperature and Coulomb correlation in the stabilization of the CsCl-type phase in FeS under pressure (2017) (7)
2.06 – Theory and Practice – Thermodynamics, Equations of State, Elasticity, and Phase Transitions of Minerals at High Pressures and Temperatures (2007) (7)
Crystal and electronic structure engineering of tin monoxide by external pressure (2020) (7)
High-temperature superconductivity in the Ti-H system at high pressures (2019) (7)
MgO as alternative pressure scales : A semiempirical description of shockwave , ultrasonic , x-ray , and thermochemical data at high temperatures and pressures (2007) (7)
Ab initio study of W-Al-Co-Ni: An approximant of the decagonal Al-Co-Ni quasicrystal (2007) (7)
Predicted lithium oxide compounds and superconducting low-pressure LiO4 (2019) (6)
Novel magnesium borides and their superconductivity. (2017) (6)
Novel copper fluoride analogs of cuprates. (2020) (6)
Helium-nitrogen mixtures at high pressure (2021) (6)
Multi-objective Optimization as a Tool for Material Design (2018) (6)
Ultrahigh-Pressure Magnesium Hydrosilicates as Reservoirs of Water in Early Earth. (2022) (6)
High-temperature superconductivity of uranium hydrides at near-ambient conditions (2017) (6)
Discovering low-permittivity materials: Evolutionary search for MgAl2O4 polymorphs (2014) (6)
Novel Hydrogen Clathrate Hydrate. (2020) (5)
COPEX: co-evolutionary crystal structure prediction algorithm for complex systems (2021) (5)
Chapter 1:Computational Materials Discovery: Dream or Reality? (2018) (5)
Evolutionary search for novel superhard materials (2011) (5)
Interacting Electrons in Two-Dimensional Electride Ca2N (2021) (5)
Author Correction: Thermochemical electronegativities of the elements (2021) (5)
Insulating states of LiBeH3 under extreme compression (2009) (5)
Two-dimensional boron on Pb (110) surface (2017) (5)
High-temperature superconductivity in hydrides (2022) (5)
Weak Coulomb correlations stabilize the electride high-pressure phase of elemental calcium (2020) (5)
Stabilization of hexazine rings in potassium polynitride at high pressure (2020) (5)
Using virtualization to protect the proprietary material science applications in volunteer computing (2018) (5)
High-Pressure Synthesis of Barium Superhydrides: Pseudocubic BaH12. (2020) (5)
Grain Boundaries in Minerals: Atomic Structure, Phase Transitions, and Effect on Strength of Polycrystals (2021) (5)
Theory of Minerals at High and Ultrahigh Pressures : Structure, Properties, Dynamics, and Phase Transitions (2004) (5)
Pressure induced Ag2Te polymorphs in conjunction with topological non trivial to metal transition (2016) (4)
BORON UNDER PRESSURE: PHASE DIAGRAM AND NOVEL HIGH-PRESSURE PHASE (2010) (4)
Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion. (2018) (4)
Electrides and Their High-Pressure Chemistry (2017) (4)
Titanium-hydrogen interaction at high pressure (2018) (4)
Comment on "Pentadiamond: A Hard Carbon Allotrope of a Pentagonal Network of sp2 and sp3 atoms" (2020) (4)
First blind test of inorganic crystal structure prediction methods. (2011) (4)
Combined Theoretical and in Situ Scattering Strategies for Optimized Discovery and Recovery of High-Pressure Phases: A Case Study of the GaN-Nb2O5 System. (2016) (4)
Synthesis of β‐Mg2C3: A Monoclinic High‐Pressure Polymorph of Magnesium Sesquicarbide. (2014) (4)
Unexpected Stoichiometries in Mg-O System under High Pressure (2012) (3)
d-AO Spherical Aromaticity in Ce 6 O 8 (2015) (3)
Ab initio search for low-enthalpy sp3 carbon using evolutionary metadynamics (2012) (3)
Thermodynamics, Phase Transitions, Equations of State, and Elasticity of Minerals at High Pressures and Temperatures (2015) (3)
Comment on Zarechnaya et al. Pressure-induced isostructural phase transformation in gamma-B28. Phys. Rev. B 82, 184111 (2010) (2011) (3)
Machine Learning Interatomic Potentials for Global Optimization and Molecular Dynamics Simulation (2019) (3)
Ionic high-pressure form of elemental boron Note: theoretical calculation (2009) (3)
MODELING OF STRUCTURES AND PROPERTIES OF OXIDE CRYSTALS BY MINIMIZATION OF THE ATOMIZATION ENERGY (1999) (3)
Strong electronic correlations in interstitial magnetic centers of zero-dimensional electride β−Yb5Sb3 (2021) (3)
Basics of first-principles simulation of matter under extreme conditions (2005) (3)
Discovery of High Performance Thermoelectric Chalcogenides Through First-Principles High-Throughput Screening (2021) (3)
Applications of crystal structure prediction - organic molecular structures: general discussion. (2018) (3)
Novel stable compounds in the Mg-Si-O system under exoplanet pressures and their implications in planetary science (2016) (3)
Interplay between the Coulomb Interaction and Hybridization in Ca and Anomalous Pressure Dependence of the Resistivity (2019) (3)
High-Pressure Phase Diagram of the Ti-O System. (2021) (3)
An initio theory of thermoelasticity and phase transition in minerals (2002) (3)
3.04 – Theory of Superhard Materials (2014) (3)
Erratum to: “The high-pressure phase of boron, γ-B28: Disputes and conclusions of 5 years after discovery” (2012) (3)
Electronic correlations in uranium hydride UH5 under pressure (2020) (3)
Structure of methane and ethane at high pressure (2014) (3)
Volunteer computing for computational materials design (2017) (3)
Structure prediction and its applications in computational materials design (2015) (3)
Exotic stable calcium carbides (2015) (2)
Novel two-dimensional boron oxynitride predicted using the USPEX evolutionary algorithm. (2021) (2)
Theory of minerals at extreme conditions: Predictability of structures and properties (2005) (2)
Stable Compound of Helium and Sodium at High Pressure (2014) (2)
Structure searching methods: general discussion. (2018) (2)
Superconductivity in $LaH_{10}$: a new twist of the story (2018) (2)
Atomic structure and elastic properties at high pressure of aluminum oxynitride in cubic phase (2011) (2)
Old Story New Tell: The Graphite to Diamond Transition Revisited (2020) (2)
Applications of crystal structure prediction - inorganic and network structures: general discussion. (2018) (2)
Metastable host-guest structure of carbon (2014) (2)
Measuring the Meissner effect at megabar pressures (2019) (2)
Evolutionary Crystal Structure Prediction and Novel High-Pressure Phases (2010) (2)
Localization Mechanism of Interstitial Electronic States in Electride Mayenite. (2022) (2)
Superconductivity of $LaH_{10}$ and $LaH_{16}$: new twist of the story. (2018) (2)
PHYSICAL REVIEW B 101, 024508 (2020) Superconductivity of LaH10 and LaH16 polyhydrides (2020) (2)
2D materials worth their salt (2018) (2)
Discovery of copper boride on Cu(111) (2019) (2)
Evolutionary crystal structure prediction and its applications to materials at extreme conditions (2008) (2)
Prediction of Novel Stable 2D-Silicon with Fivefold Coordination (2015) (2)
Theoretical and Experimental Investigations into Novel Oxynitride Discovery in the GaN-TiO2 System at High Pressure (2018) (1)
First-principles calculations of the dielectric and vibrational properties of ferroelectric and paraelectric BaAl 2 O 4 (2014) (1)
Titanium-hydrogen interaction at megabar pressure (2018) (1)
Ethane and methane at high pressures: Structure and stability. (2021) (1)
Theoretical study of the crystal structure, stability, and properties of phases in the V-N system (2021) (1)
Synthesis of $ThH_4$, $ThH_6$, $ThH_9$ and $ThH_{10}$: a route to room-temperature superconductivity (2019) (1)
Discovery of γ-B 28 , a Novel Boron Allotrope with Partially Ionic Bonding (2011) (1)
Phase diagrams of minerals from density-functional perturbation theory (2004) (1)
"Magic" Molecules and a New Look at Chemical Diversity of Hydrocarbons. (2022) (1)
Influences of stoichiometry deviations on geometry and electronic structures of TiO2 anatase (101) (2015) (1)
Theoretical study of the pressure-induced structure, phase transition, mechanical and electronic properties in the V-N system (2020) (1)
EMU Notes in Mineralogy, Vol. 4 (2002), Chapter 5, 83-170 (2002) (1)
Prediction of unknown crystal structures with evolutionary algorithms (2006) (1)
Mixed spin S=1 and S=12 layered lattice in Cu2F5 (2021) (1)
SCIENTIFIC HIGHLIGHT OF THE MONTH : Evolutionary crystal structure prediction : overview of the USPEX method and some of its applications Evolutionary crystal structure prediction : overview of the USPEX method and some of its applications (2007) (1)
Simulating Phase Transitions and Thermoelasticity of Mantle Minerals (2000) (1)
Computational prediction of new magnetic materials. (2022) (1)
Helium Induced Nitrogen Salt at High Pressure. (2020) (1)
Photovoltaic effect in BiFeO3/TiO2 heterostructures tuned with epitaxial strain and an electric field (2013) (1)
Electride properties of ternary silicide and germanide of La and Ce (2022) (1)
Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance (1)
Influence of the Pd : Bi ratio on Pd-Bi/Al2O3 catalysts: structure, surface and activity in glucose oxidation. (2021) (1)
Formation of Stoichiometric CsF$_n$ Compounds (2014) (1)
New high-pressure form of boron is significantly ionic (2009) (1)
Superdeep carbonate melts in the Earth (2009) (1)
Prediction of the atomic structure of two-dimensional materials on substrates (2021) (1)
Antiferromagnetic Stabilization in the Ti 8 O 12 Cluster (2016) (1)
Stable compounds in the CaO-Al2O3 system at high pressures (2022) (1)
Novel chemistry of lithium oxides and superconducting low-pressure LiO4 (2016) (1)
Title : Unexpected stable stoichiometries of sodium chlorides (2013) (0)
Powder di ﬀ raction and crystal structure prediction identify four new coumarin polymorphs † EDGE ARTICLE (2017) (0)
Synthesis of technetium hydride <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>Tc</mml:mi><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mrow><mml:mn>1.3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> at 27 GPa (2023) (0)
Phosphorus nanoclusters and insight into the formation of phosphorus allotropes. (2022) (0)
PRODUCTION , STRUCTURE , PROPERTIES Metastable Host – Guest Structure of Carbon 1 (2014) (0)
Ab Initio Treatment of Lower Mantle Mineral Solvi. (2006) (0)
Pressure-induced structural change of Ca and Mg aluminosilicate melts (2008) (0)
Uranium phase diagram built using machine learning interatomic potential (2017) (0)
Superconductivity in Yttrium and Thorium Polyhydrides: a Route to Industrial Applications (2020) (0)
Crystallography of intermetallic CaLi2 at high pressure (2008) (0)
Prediction of novel magnetic materials (2017) (0)
PNO: a promising deep-UV nonlinear optical material with the largest second harmonic generation effect. (2022) (0)
Volunteer computing for computational materials design (2017) (0)
Exploration of the crystal structures and superconductivity properties of beryllium hydrides via first-principles evolutionary (2014) (0)
Prediction of Stable Silver Fluorides (2022) (0)
Superconductivity in graphite intercalation compounds with sodium (2023) (0)
PNO: A Promising Deep-UV Nonlinear Optical Material with Extremely High Second Harmonic Generation Effect (2022) (0)
Author Correction: Coevolutionary search for optimal materials in the space of all possible compounds (2020) (0)
Anisotropic Dirac Fermions in Novel 2D Carbon and Silicon Allotropes (2016) (0)
Mie-Grneisen-Einstein Equation of State as a Practical High Temperature Pressure Scale (2008) (0)
High-pressure phase of CaIrO3-type Al2O3: implications for electrical conductivity of the lower mantle (2005) (0)
Theoretical and experimental discovery of a CaIrO 3 -type MgSiO 3 phase in Earth's D" layer (2004) (0)
Protein structure prediction using the evolutionary algorithm USPEX. (2023) (0)
Modulating near-field heat transfer using oxygen-contaminated piezoelectric aluminum nitride nanomaterials (2019) (0)
Stable Molybdenum Borides: Higher Boride $MoB_5$ (2019) (0)
Ab initio search of superhard graphite from evolutinary metadynamics simulation (2012) (0)
Energy-free machine learning force field for aluminum (2017) (0)
Crystal structure prediction of N-halide phthalimide compounds: Halogen bond synthon as a touchstone (2022) (0)
Interplay between the Coulomb Interaction and Hybridization in Ca and Anomalous Pressure Dependence of the Resistivity (2019) (0)
Unexpected Stable Stoichiometries of Sodium Chlorides. (2014) (0)
Evolutionary crystal structure prediction: method and results (2011) (0)
Synthesis of technetium hydride TcH$_{1.3}$ at 27 GPa (2022) (0)
Price Crystal morphology and surface structures of orthorhombic MgSiO 3 perovskite (2005) (0)
Phase diagrams of minerals from ab initio simulations (2004) (0)
Real-Space and Hybrid Methods for Structure Solution from Powders ( (2007) (0)
Predicting Variable Stoichiometric Compounds under High Pressure (2013) (0)
Theory of magnesium silicates with bearing Fe and Al in the lower mantle and the Earth's D'' layer (2006) (0)
Helium-bearing superconductor at high pressure (2022) (0)
Antiferromagnetic Stabilization in Ti8O12 (2015) (0)
Tetrahedral honeycomb surface reconstructions of quartz, cristobalite and stishovite (2018) (0)
PRODUCTION , STRUCTURE , PROPERTIES Towards the Theory of Hardness of Materials (2010) (0)
Correction to “Iron silicides at pressures of the Earth's inner core” (2010) (0)
Ab initio search for "superhard graphite" using evolutionary metadynamics (2012) (0)
USPEX - Predicting crystal structures of new phases (2006) (0)
Synthesis of molecular metallic barium superhydride: pseudocubic BaH12 (2021) (0)
B 98 , 014108 ( 2018 ) Novel high-pressure calcium carbonates (2018) (0)
Reactivity of elements and compounds: results of sructure-prediction algorithm USPEX (2017) (0)
B 99 , 205412 ( 2019 ) Magnetic borophenes from an evolutionary search (2019) (0)
MACHINE LEARNING POTENTIAL (2017) (0)
Publisher’s Note: Denser than diamond:Ab initiosearch for superdense carbon allotropes [Phys. Rev. B83, 193410 (2011)] (2011) (0)
Ab initio Treatment of Minerals at Extreme Conditions (2005) (0)
Old and new puzzles of gold tellurides: incommensurate crystal structure of calaverite AuTe2 and predicted stability of AuTe (2018) (0)
Computational Materials design by Evolutionary Structure Prediction (2014) (0)
Collapse modes in simple cubic and body-centered cubic arrangements of elastic beads. (2020) (0)
Valence and spin states of iron in (Mg,Fe)SiO3 perovskite and post-perovskite at pressures of the Earth's lower mantle (2006) (0)
Predicting the Structure and Chemistry of Low‐Dimensional Materials (2017) (0)
Understanding the nature of ''superhard (2012) (0)
High-Pressure Crystallogaphy (2007) (0)
How and why elemental boron undergoes self charge transfer between 19 and 89 GPa (2008) (0)
Nature of Al-Si Antiordering in a Two-Phase Feldspar from Pektusan Volcano, Primorie (2001) (0)
T-USPEX – a novel method for crystal structure prediction at finite temperatures (2021) (0)
A Novel Phase of Li<sub>15</sub>Si<sub>4</sub> Synthesized under Pressure (2015) (0)
Pressure-induced insulator to metal transitions in potential 3D topological insulators Ag$_{2}$Se and Ag$_{2}$Te (2014) (0)
Evolutionary Structure Prediction of Stoichiometric Compounds (2014) (0)
Automag: An automatic workflow software for calculating the ground magnetic state of a given structure and estimating its critical temperature (2022) (0)
Hybrid evolutionary approach for material design: search for superhard materials (2011) (0)
Stability of sulfur molecules and insights into sulfur allotropy. (2023) (0)
Explaining Stability of Transition Metal Carbides — and Why TcC Does Not Exist. (2016) (0)
Investigation of high-pressure post-magnesite phases of MgCO3 (2008) (0)
Electronegativity and Mendeleev number: redefinition of two important atomic chemical descriptors (2021) (0)
Ab initio study of U-bearing aluminous CaSiO3 perovskite; American Geophysical Union Fall Meeting 2006; Eos; (2006) (0)
MACHINE LEARNING INTERATOMIC POTENTIAL FOR AL (2017) (0)
Novel high-pressure phases: theory and experiment (2005) (0)
Pressure-induced stabilization of carbonic acid and other compounds in the C-H-O system (2016) (0)
hydride ThH 10 : Synthesis and properties RES (2019) (0)
Discovering new materials and new phenomena with evolutionary algorithms (2016) (0)
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Theoretical prediction of new mineral phases in Earth's mantle and core (Invited) (2010) (0)
Author Correction: Thermochemical electronegativities of the elements (2021) (0)
Chapter 6 Electrides and Their High-Pressure Chemistry (2017) (0)
Quantum Geophysics: What can Quantum Mechanics Tell us About the Deep Earth? (2003) (0)
Author ' s personal copy 2 . 06 Theory and Practice – Thermodynamics , Equations of State , Elasticity , and Phase Transitions of Minerals at High Pressures and Temperatures (2009) (0)
Synthesizability of Superhard Carbon by Cold Compression of Graphite (2011) (0)
Mechanisms of Phase Transitions between Al 2 SiO 5 Polymorphs (2021) (0)
Stability of xenon oxides and xenon silicates at high pressures (2009) (0)
Application of a high-pressure CO 2 cell to time-resolved studies with a lab powder diffractometer (2008) (0)
Ab initio study of WAl-CoNi : An approximant of the decagonal Al-CoNi quasicrystal (2007) (0)
B 104 , 064410 ( 2021 ) Mixed spin S = 1 and S = 12 layered lattice in Cu (2021) (0)
Phenomena of hydrides (2022) (0)
tudy of Zr – N crystalline phases : phase stability , electronic and mechanical properties † (2017) (0)
Quantum-mechanical studies of minerals at high pressures and temperature (2002) (0)
Formal Valence, Charge Distribution, and Chemical Bond in a Compound with a High Oxidation State: KMnO4 (2023) (0)
Combined Theoretical and in situ Scattering Strategies for Optimized Discovery and Recovery of High-Pressure Phases: A Case Study of the GaN—Nb2O5 System. (2016) (0)
The ab initio high-pressure solid solution behaviour of the Al2O3–MgSiO3 system (2008) (0)
Ab Initio Studies of MgSiO$_{3}$ Post-Perovskite (2006) (0)
Collapse modes in SC and BCC arrangements of elastic beads (2020) (0)
Predicted Novel Hydrogen Hydrate Structures under Pressure from First Principles (2013) (0)
Ab initio simulations on the W-phase of the Al-Co-Ni system (2005) (0)
Synthesis of cerium superhydride CeH 9 with 3-dimensional atomic hydrogen sublattice (2019) (0)
Predicting Mineral Structures and Properties (2010) (0)
Where is mantle's carbon? (2008) (0)
Ionic Conductivity of Lithium Phosphides (2023) (0)
Increasing the effectiveness of evolutionary crystal structure prediction using fingerprint function (2008) (0)
Ab initio study of the decomposition of CaSiO3 perovskite (2004) (0)
Predicting crystal structures of new high-pressure mineral phases (2005) (0)
PRODUCTION , STRUCTURE , PROPERTIES Boron : a Hunt for Superhard Polymorphs (2009) (0)
Computational search for new high-T c superconductors based on lanthanoid and actinoid hydrides at moderate pressures (2021) (0)
Molecular dynamics simulations of cubic CaSiO3 at lower mantle conditions (2005) (0)
Theoretical and experimental investigation of the novel high-pressure form of elemental boron (2009) (0)
Uranium phase diagram from first principles (2017) (0)
Stable reconstruction of the (110) surface and its role in pseudocapacitance of rutile-like RuO2 (2017) (0)
Discovering new materials, minerals and phenomena with evolutionary algorithms (2016) (0)
Methane and ethane at high pressures: structure and stability (2013) (0)
Chapter 2:Computational Materials Discovery Using Evolutionary Algorithms (2018) (0)
Correction: The stability and unexpected chemistry of oxide clusters. (2019) (0)
Computational search for new Th-H highT C superconductors at moderate pressures (2019) (0)
Ab Initio Treatment of the CaSiO3-MgSiO3 Solvus. (2005) (0)
Iron Silicides at the Earth's inner core conditions (2010) (0)
New metastable Al2SiO5 polymorphs: unexpected results of theoretical calculations (2002) (0)
Evolutionary structure search of efficient thermoelectric compounds (2016) (0)

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