Related references
Note: Only part of the references are listed.Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]
Yang Guo et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Methane adsorption and hydrogen atom abstraction at diatomic radical cation metal oxo clusters: first-principles calculations
Mohammad Ghashghaee et al.
MOLECULAR SIMULATION (2018)
Black phosphorus integrated tilted fiber grating for ultrasensitive heavy metal sensing
C. Liu et al.
SENSORS AND ACTUATORS B-CHEMICAL (2018)
Interband Absorption in Few-Layer Graphene Quantum Dots: Effect of Heavy Metals
Ivan Shtepliuk et al.
MATERIALS (2018)
Recent Advances in the Study of Phosphorene and its Nanostructures
V. Sorkin et al.
CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES (2017)
Phosphorene: A Promising Candidate for Highly Sensitive and Selective SF6 Decomposition Gas Sensors
Ai-Jun Yang et al.
IEEE ELECTRON DEVICE LETTERS (2017)
Cluster modeling and coordination structures of Cu+ ions in Al-incorporated Cu-MEL catalysts - a density functional theory study
Mehdi Ghambarian et al.
JOURNAL OF THE MEXICAN CHEMICAL SOCIETY (2017)
Insights into the origin of the excited transitions in graphene quantum dots interacting with heavy metals in different media
Ivan Shtepliuk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics
Ying Wang et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)
Effect of metal adatoms on hydrogen adsorption properties of phosphorene
Zhiyuan Yu et al.
MATERIALS RESEARCH EXPRESS (2017)
Coordination and Siting of Cu+ Ion Adsorbed into Silicalite-2 Porous Structure: A Density Functional Theory Study
M. Ghambarian et al.
PHYSICAL CHEMISTRY RESEARCH (2017)
Kinetic models for hydroconversion of furfural over the ecofriendly Cu-MgO catalyst: An experimental and theoretical study
Mohammad Ghashghaee et al.
APPLIED CATALYSIS A-GENERAL (2017)
Ultra-sensitive suspended atomically thin-layered black phosphorus mercury sensors
Peng Li et al.
BIOSENSORS & BIOELECTRONICS (2017)
Characterization of extraframework Zn2+ cationic sites in silicalite-2: a computational study
Mohammad Ghashghaee et al.
STRUCTURAL CHEMISTRY (2016)
Phosphorene: what can we know from computations?
Yu Jing et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2016)
Calcium decorated and doped phosphorene for gas adsorption
Murugan Lalitha et al.
APPLIED SURFACE SCIENCE (2016)
Diversity of monomeric dioxo chromium species in Cr/silicalite-2 catalysts: A hybrid density functional study
Mehdi Ghambarian et al.
COMPUTATIONAL MATERIALS SCIENCE (2016)
Sparse maps-A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Doping behaviors of adatoms adsorbed on phosphorene
Huili Zhu et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2016)
Black Phosphorus Nanosheets: Synthesis, Characterization and Applications
Varrla Eswaraiah et al.
SMALL (2016)
Structural Analysis of the Hg(II)-Regulatory Protein Tn501 MerR from Pseudomonas aeruginosa
Dan Wang et al.
SCIENTIFIC REPORTS (2016)
Theoretical identification of structural heterogeneities of divalent nickel active sites in NiMCM-41 nanoporous catalysts
Mahboobeh Balar et al.
JOURNAL OF NANOSTRUCTURE IN CHEMISTRY (2016)
Air-Stable Black Phosphorus Devices for Ion Sensing
Peng Li et al.
ACS APPLIED MATERIALS & INTERFACES (2015)
Black Phosphorus Gas Sensors
Ahmad N. Abbas et al.
ACS NANO (2015)
Adsorption of metal adatoms on single-layer phosphorene
Vadym V. Kulish et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Theoretical Studies of Complexes between Hg( II) Ions and L-Cysteinate Amino Acids
Joshua Watts et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2014)
Bilayer Phosphorene: Effect of Stacking Order on Bandgap and Its Potential Applications in Thin-Film Solar Cells
Jun Dai et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Phosphorene as a Superior Gas Sensor: Selective Adsorption and Distinct I-V Response
Liangzhi Kou et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
Roberto Peverati et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2014)
Isolation and characterization of few-layer black phosphorus
Andres Castellanos-Gomez et al.
2D MATERIALS (2014)
Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. III. Energetics and vibrational spectroscopy of adsorbates
Florian Goeltl et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
Thermal Activation of Methane and Ethene by Bare MO•+ (M = Ge, Sn, and Pb): A Combined Theoretical/Experimental Study
Kai Chen et al.
CHEMISTRY-A EUROPEAN JOURNAL (2011)
Thermal Activation of Methane by Diatomic Metal Oxide Radical Cations: PbO+• as One of the Missing Pieces
Xinhao Zhang et al.
CHEMCATCHEM (2010)
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
M. Valiev et al.
COMPUTER PHYSICS COMMUNICATIONS (2010)
Site-specific Xe additions into Cu-ZSM-5 zeolite
Takashi Yumura et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Density functional theory for transition metals and transition metal chemistry
Christopher J. Cramer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Density functionals with broad applicability in chemistry
Yan Zhao et al.
ACCOUNTS OF CHEMICAL RESEARCH (2008)
REVIEW ON REMOVAL OF HEAVY METALS FROM ACID MINE DRAINAGE
R. W. Gaikwad et al.
APPLIED ECOLOGY AND ENVIRONMENTAL RESEARCH (2008)
Mercury CSD 2.0 -: new features for the visualization and investigation of crystal structures
Clare F. Macrae et al.
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Au3SnP7@black phosphorus:: An easy access to black phosphorus
Stefan Lange et al.
INORGANIC CHEMISTRY (2007)
Accurate Coulomb-fitting basis sets for H to Rn
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Synthesis and surface modification of mesoporous silicate SBA-15 for the adsorption of metal ions
Kathy Northcott et al.
SEPARATION SCIENCE AND TECHNOLOGY (2006)
Adsorption characteristics of copper, lead, zinc and cadmium ions by tourmaline
Jiang Kan et al.
JOURNAL OF ENVIRONMENTAL SCIENCES (2006)
The quantum mechanical basis of conceptual chemistry
RFW Bader
MONATSHEFTE FUR CHEMIE (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Removal of zinc, copper and lead by natural zeolite - a comparison of adsorption isotherms
J Peric et al.
WATER RESEARCH (2004)