D. Usvyat

发表

Range-separated double-hybrid density-functional theory applied to periodic systems.

J. Toulouse, G. Sansone, B. Civalleri, 2015, The Journal of chemical physics.

Geometrical frustration of an argon monolayer adsorbed on the MgO (100) surface: An accurate periodic ab initio study

M. Schütz, L. Maschio, D. Usvyat, 2012 .

On the physisorption of water on graphene: a CCSD(T) study.

M. Schütz, B. Paulus, D. Usvyat, 2011, Physical chemistry chemical physics : PCCP.

Periodic and fragment models based on the local correlation approach

M. Schütz, L. Maschio, D. Usvyat, 2018 .

Growth and Atomic‐Scale Characterization of Ultrathin Silica and Germania Films: The Crucial Role of the Metal Support

H. Freund, G. Pacchioni, W. Schneider, 2020, Chemistry.

, Antti Toward an Accurate Estimate of the Exfoliation Energy of Black Phosphorus

G. Sansone, M. Schütz, L. Maschio, 2015 .

Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN.

I. Baraille, R. Dovesi, C. Pisani, 2011, Physical chemistry chemical physics : PCCP.

Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. II. Beyond the ring approximation.

M. Schütz, D. Usvyat, O. Masur, 2014, The Journal of chemical physics.

Fragment-Based Restricted Active Space Configuration Interaction with Second-Order Corrections Embedded in Periodic Hartree-Fock Wave Function.

T. Heine, L. Maschio, D. Kats, 2020, Journal of chemical theory and computation.

Exfoliation Energy of Black Phosphorus Revisited: A Coupled Cluster Benchmark.

M. Schütz, L. Maschio, D. Usvyat, 2017, The journal of physical chemistry letters.

Fragment-Based Direct-Local-Ring-Coupled-Cluster Doubles Treatment Embedded in the Periodic Hartree-Fock Solution.

M. Schütz, L. Maschio, D. Usvyat, 2016, Journal of chemical theory and computation.

Light diffraction from opal-based photonic crystals with growth-induced disorder: Experiment and theory

K. Samusev, M. Limonov, D. Usvyat, 2006 .

Bragg diffraction of light as a powerful tool in the study of photonic crystals

A. V. Baryshev, Denis Usvyat, Mikhail V. Rybin, 2006, International Conference on Coherent and Nonlinear Optics.

On the use of the Laplace transform in local correlation methods.

M. Schütz, D. Usvyat, D. Kats, 2008, Physical chemistry chemical physics : PCCP.

Dispersion interactions in silicon allotropes.

M. Schütz, L. Maschio, D. Usvyat, 2017, Physical chemistry chemical physics : PCCP.

Evolutionary Algorithm-based Crystal Structure Prediction for Copper(I) Fluoride.

L. Maschio, D. Usvyat, F. Kraus, 2019, Chemistry.

The color center singlet state of oxygen vacancies in TiO2.

A. Alavi, A. Michaelides, W. Fang, 2020, The Journal of chemical physics.

Periodic Local Møller-Plesset Perturbation Theory of Second Order for Solids

M. Schütz, L. Maschio, D. Usvyat, 2017 .

Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code

M. Schütz, C. Pisani, L. Maschio, 2010 .

Binding of a TlCl Entity by a Tetragold Tetramercaptothiacalixarene Metalloligand via Metallophilic Interactions

S. Hecht, D. Usvyat, C. Limberg, 2021, Chemistry.

CRYSCOR: a program for the post-Hartree-Fock treatment of periodic systems.

Cesare Pisani, Lorenzo Maschio, Silvia Casassa, 2012, Physical chemistry chemical physics : PCCP.

Local ab initio methods for calculating optical bandgaps in periodic systems. II. Periodic density fitted local configuration interaction singles method for solids.

Lorenzo Maschio, Denis Usvyat, Martin Schütz, 2012, The Journal of chemical physics.

Critical effects in optical response due to charge transfer vibronic excitons and their structure in perovskite-like systems

Huimin Liu, S. Kapphan, V. Vikhnin, 1999 .

Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal

Frederick R. Manby, Cesare Pisani, Lorenzo Maschio, 2007 .

Heterogeneous Clusters of Phthalocyanine and Water Prepared and Probed in Superfluid Helium Nanodroplets.

M. Schütz, D. Usvyat, B. Friedrich, 2019, The journal of physical chemistry. A.

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

Cesare Pisani, Lorenzo Maschio, Silvia Casassa, 2008, J. Comput. Chem..

Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms

Frederick R. Manby, Cesare Pisani, Lorenzo Maschio, 2007 .

Photonic band-gap structure: From spectroscopy towards visualization

A. V. Baryshev, Denis Usvyat, Kirill B. Samusev, 2004 .

Local ab initio methods for calculating optical band gaps in periodic systems. I. Periodic density fitted local configuration interaction singles method for polymers.

Denis Usvyat, Martin Schütz, M. Schütz, 2011, The Journal of chemical physics.

Wannier‐type atomic functions and chemical bonding in crystals

Robert A. Evarestov, Denis Usvyat, V. P. Smirnov, 2002 .

Application of Hermitian time-dependent coupled-cluster response Ansätze of second order to excitation energies and frequency-dependent dipole polarizabilities

Daniel Kats, Tatiana Korona, Denis Usvyat, 2012 .

Chemically Accurate Adsorption Energies: CO and H2O on the MgO(001) Surface.

J. Sauer, D. Usvyat, Maristella Alessio, 2018, Journal of chemical theory and computation.

Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method

B. Civalleri, L. Maschio, D. Usvyat, 2010 .

Periodic local Møller-Plesset second order perturbation theory method applied to molecular crystals: study of solid NH3 and CO2 using extended basis sets.

M. Schütz, B. Civalleri, L. Maschio, 2010, The Journal of chemical physics.

Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH.

Bartolomeo Civalleri, Roberto Dovesi, Cesare Pisani, 2011, The Journal of chemical physics.

Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy

D. Matthews, G. Chan, M. Schütz, 2014, Science.

Particle–hole symmetry in many-body theories of electron correlation

Frederick R. Manby, Daniel Kats, Denis Usvyat, 2018 .

Incrementally Corrected Periodic Local MP2 Calculations: I. The Cohesive Energy of Molecular Crystals.

Denis Usvyat, Carsten Müller, D. Usvyat, 2013, Journal of chemical theory and computation.

Local correlation methods for solids: Comparison of incremental and periodic correlation calculations for the argon fcc crystal

H. Stoll, D. Usvyat, Carsten Müller, 2011 .

MP2 versus density-functional theory study of the Compton profiles of crystalline urea

M. Schütz, C. Pisani, A. Erba, 2010 .

A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials.

M. Schütz, T. Korona, D. Usvyat, 2016, The Journal of chemical physics.

Efficient and accurate treatment of weak pairs in local CCSD(T) calculations.

Denis Usvyat, Martin Schütz, M. Schütz, 2013, The Journal of chemical physics.

Theoretical Surface Science Beyond Gradient-Corrected Density Functional Theory: Water at α-Al2O3(0001) as a Case Study

P. Saalfrank, D. Usvyat, S. Heiden, 2019, The Journal of Physical Chemistry C.

A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface

George H. Booth, M. Gillan, A. Michaelides, 2017, The Journal of chemical physics.

High precision quantum-chemical treatment of adsorption: Benchmarking physisorption of molecular hydrogen on graphane.

D. Usvyat, 2015, The Journal of chemical physics.

Description of excited states in photochemistry with theoretical methods

M. Schütz, D. Kats, D. Usvyat, 2018, Physical Sciences Reviews.

Insights into Reaction Kinetics in Confined Space: Real Time Observation of Water Formation under a Silica Cover

H. Freund, J. Sauer, D. Usvyat, 2021, Journal of the American Chemical Society.

He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential.

M. Schütz, N. Harrison, S. Casassa, 2011, Physical chemistry chemical physics : PCCP.

Toward an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: A Periodic Quantum Chemical Approach.

Giuseppe Sansone, Lorenzo Maschio, Denis Usvyat, 2016, The journal of physical chemistry letters.

Towards an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: A Periodic Quantum Chemical Approach

G. Sansone, M. Schütz, L. Maschio, 2015 .

Diffraction of helium on MgO(100) surface calculated from first-principles.

M. Schütz, N. Harrison, S. Casassa, 2014, Physical chemistry chemical physics : PCCP.

A Two-Dimensional ‘Zigzag’ Silica Polymorph on a Metal Support

M. Schütz, H. Freund, J. Sauer, 2018, Journal of the American Chemical Society.

Wannier functions and chemical bonding in a slab model: MgO (001) and TiO2 (110) surfaces

R. Evarestov, V. Smirnov, D. Usvyat, 2005 .

Fitting of local densities in periodic systems

L. Maschio, D. Usvyat, 2008 .

Full configuration interaction quantum Monte Carlo treatment of fragments embedded in a periodic mean field.

A. Alavi, D. Kats, D. Usvyat, 2022, The Journal of chemical physics.

Temperature dependence of infrared-active phonons in CaTiO 3 : A combined spectroscopic and first-principles study

V. Lemanov, E. Cockayne, J. Petzelt, 2002 .

Communication: Improved pair approximations in local coupled-cluster methods.

Hans-Joachim Werner, Denis Usvyat, Max Schwilk, 2015, The Journal of chemical physics.

Plasma Functionalization of Silica Bilayer Polymorphs

J. Sauer, B. Cuenya, Wei Wan, 2022, ACS applied materials & interfaces.

Periodic local MP2 method employing orbital specific virtuals.

Lorenzo Maschio, Denis Usvyat, Martin Schütz, 2015, The Journal of chemical physics.

Periodic quantum mechanical simulation of the He-MgO(100) interaction potential.

M. Schütz, N. Harrison, S. Casassa, 2011, The Journal of chemical physics.

Linear-scaling explicitly correlated treatment of solids: periodic local MP2-F12 method.

Denis Usvyat, D. Usvyat, 2013, The Journal of chemical physics.

Wannier functions and chemical bonding in crystals with the perovskite‐like structure: SrTiO3, BaTiO3, PbTi3, and LaMnO3

R. Evarestov, V. Smirnov, D. Usvyat, 2004 .

Nonorthogonal ultralocalized functions and fitted Wannier functions for local electron correlation methods for solids

Denis Usvyat, Martin Schütz, M. Schütz, 2005 .

Comment on "Minimax approximation for the decomposition of energy denominators in Laplace-transformed Møller-Plesset perturbation theories" [J. Chem. Phys. 129, 044112 (2008)].

M. Schütz, D. Usvyat, S. Loibl, 2009, The Journal of chemical physics.

On the exfoliation and anisotropic thermal expansion of black phosphorus.

G. Sansone, M. Schütz, L. Maschio, 2018, Chemical communications.

Electron correlation decides the stability of cubic versus hexagonal boron nitride.

M. Schütz, C. Pisani, S. Casassa, 2011 .

Orbital-unrelaxed Lagrangian density matrices for periodic systems at the local MP2 level

M. Schütz, D. Usvyat, 2008 .

Full inclusion of symmetry in constructing Wannier functions: Chemical bonding in MgO and TiO2 crystals

R. Evarestov, V. Smirnov, D. Usvyat, 2003 .

Variational method for the generation of localized Wannier functions on the basis of Bloch functions

V. Smirnov, D. Usvyat, 2001 .

Second-order variational coupled-cluster linear-response method: A Hermitian time-dependent theory

Daniel Kats, Denis Usvyat, M. Schuetz, 2011 .

Bragg diffraction of light in synthetic opals

A. V. Baryshev, Denis Usvyat, Kirill B. Samusev, 2003 .

Shared metadata for data-centric materials science

A. N. Ladines, G. Rignanese, G. Pizzi, 2022, Scientific data.