(Q34556469)

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28 December 2019

review article

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title

Advances in methods and algorithms in a modern quantum chemistry program package (English)

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28 December 2019

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1

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28 December 2019

Yousung Jung

3

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28 December 2019

Shawn T. Brown

6

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Lyudmila V. Slipchenko

8

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28 December 2019

Gregory Beran

14

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28 December 2019

Nicholas A. Besley

15

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John M Herbert

16

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28 December 2019

Vitaly A. Rassolov

22

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Robert J. Doerksen

30

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Barry D Dunietz

32

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Steven R. Gwaltney

35

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Andreas Heyden

36

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Chao-Ping Hsu

38

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Young Min Rhee

50

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Edina Rosta

52

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David Sherrill

53

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28 December 2019

Henry Woodcock

56

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Alexis T. Bell

58

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Daniel M Chipman

60

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Anna Krylov

66

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Peter Gill

67

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62

Arieh Warshel

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68

Martin Head-Gordon

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31

Andreas Dreuw

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28 December 2019

author name string

Laszlo Fusti Molnar

2

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Jörg Kussmann

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Christian Ochsenfeld

5

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Andrew T B Gilbert

7

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Sergey V Levchenko

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Darragh P O'Neill

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Robert A DiStasio

11

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Rohini C Lochan

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Tao Wang

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Ching Yeh Lin

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Troy Van Voorhis

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Siu Hung Chien

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Alex Sodt

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Ryan P Steele

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Paul E Maslen

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Ross D Adamson

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Brian Austin

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Jon Baker

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Edward F C Byrd

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Holger Dachsel

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Anthony D Dutoi

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Thomas R Furlani

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So Hirata

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Gary Kedziora

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Michael S Lee

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Wanzhen Liang

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Emil I Proynov

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Arup K Chakraborty

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Frerich J Keil

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Henry F Schaefer

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Jing Kong

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language of work or name

English

0 references

publication date

12 June 2006

1 reference

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Physical Chemistry Chemical Physics

28 December 2019

published in

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volume

8

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28 December 2019

issue

27

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28 December 2019

page(s)

3172-3191

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Structure and Dynamics of the Host-Guest Complex of a Molecular Tweezer: Coupling Synthesis, Solid-State NMR, and Quantum-Chemical Calculations S.P.B. thanks the Alexander von Humboldt Foundation for a research fellowship. C.O. acknowledges financia

28 December 2019

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String method for the study of rare events

1 reference

11 October 2022

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Gaussian-3 (G3) theory for molecules containing first and second-row atoms

1 reference

11 October 2022

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How diradicaloid is a stable diradical?

1 reference

11 October 2022

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Canonical purification of the density matrix in electronic-structure theory

1 reference

11 October 2022

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Quantum Monte Carlo simulations of solids

1 reference

11 October 2022

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HEAT: High accuracy extrapolatedab initiothermochemistry

1 reference

11 October 2022

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A fifth-order perturbation comparison of electron correlation theories

1 reference

11 October 2022

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Development of density functionals for thermochemical kinetics

1 reference

11 October 2022

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Auxiliary basis expansions for large-scale electronic structure calculations

1 reference

11 October 2022

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Structure assignment in the solid state by the coupling of quantum chemical calculations with NMR experiments: a columnar hexabenzocoronene derivative

1 reference

11 October 2022

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Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model

1 reference

11 October 2022

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The prediction of molecular equilibrium structures by the standard electronic wave functions

1 reference

11 October 2022

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Quantum and thermal effects in H2 dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems

1 reference

11 October 2022

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Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation

1 reference

11 October 2022

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What is the nature of the long bond in the TCNE22−π-dimer?

1 reference

11 October 2022

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Time-dependent density functional theory: past, present, and future.

1 reference

11 October 2022

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Unified Approach for Molecular Dynamics and Density-Functional Theory

1 reference

11 October 2022

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John A. Pople: early ab initio days

1 reference

11 October 2022

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Reaction field treatment of charge penetration

1 reference

11 October 2022

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A study of a moleculartweezer host-guest system by a combination of quantum-chemical calculations and solid-state NMR experiments

1 reference

11 October 2022

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Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis

1 reference

11 October 2022

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Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories

1 reference

11 October 2022

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Single-reference ab initio methods for the calculation of excited states of large molecules

1 reference

11 October 2022

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Reactivity and structure of the 5-dehydro-m-xylylene anion.

1 reference

11 October 2022

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Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

1 reference

11 October 2022

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Q-Chem 2.0: a high-performanceab initio electronic structure program package

1 reference

11 October 2022

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W3 theory: robust computational thermochemistry in the kJ/mol accuracy range

1 reference

11 October 2022

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A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller-Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies

1 reference

11 October 2022

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IncDFT: Improving the efficiency of density functional theory using some old tricks

1 reference

11 October 2022

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Curvy steps for density matrix based energy minimization: tensor formulation and toy applications

1 reference

11 October 2022

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A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples

1 reference

11 October 2022

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Density functional and density matrix method scaling linearly with the number of atoms

1 reference

11 October 2022

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Molecular Electronic-Structure Theory

1 reference

11 October 2022

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Improved Fermi operator expansion methods for fast electronic structure calculations

1 reference

11 October 2022

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Gaussian basis sets for calculation of spin densities in first-row atoms

1 reference

11 October 2022

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Implementation of solvent reaction fields for electronic structure

1 reference

11 October 2022

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RI-MP2: first derivatives and global consistency

1 reference

11 October 2022

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Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: Bonding, equilibrium geometries, and vibrational frequencies

1 reference

11 October 2022

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Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches

1 reference

11 October 2022

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Fast methods for resumming matrix polynomials and Chebyshev matrix polynomials

1 reference

11 October 2022

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Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations.

1 reference

11 October 2022

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Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method

1 reference

11 October 2022

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Decay behavior of least-squares coefficients in auxiliary basis expansions

1 reference

11 October 2022

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Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models

1 reference

11 October 2022

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Natural population analysis

1 reference

11 October 2022

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Geminal model chemistry II. Perturbative corrections

1 reference

11 October 2022

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Efficient evaluation of the Coulomb force in density-functional theory calculations

1 reference

11 October 2022

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The GAMESS-UK electronic structure package: algorithms, developments and applications

1 reference

11 October 2022

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Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method

1 reference

11 October 2022

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Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactions

1 reference

11 October 2022

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1 reference

11 October 2022

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5-Dehydro-1,3-quinodimethane: a hydrocarbon with an open-shell doublet ground state

1 reference

11 October 2022

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Geometry optimization of molecular clusters and complexes using scaled internal coordinates

1 reference

11 October 2022

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The density-matrix renormalization group

1 reference

11 October 2022

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Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene

1 reference

11 October 2022

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Automatic Fundamental Calculations of Molecular Structure

1 reference

11 October 2022

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Efficient methods for finding transition states in chemical reactions: comparison of improved dimer method and partitioned rational function optimization method.

1 reference

11 October 2022

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The impact of the self-interaction error on the density functional theory description of dissociating radical cations: ionic and covalent dissociation limits

1 reference

11 October 2022

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Ab initio NMR spectra for molecular systems with a thousand and more atoms: a linear-scaling method

1 reference

11 October 2022

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Controlling the Extent of Diradical Character by Utilizing Neighboring Group Interactions

1 reference

11 October 2022

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Technique for incorporating the density functional Hessian into the geometry optimization of biomolecules, solvated molecules, and large floppy molecules

1 reference

11 October 2022

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Absolute and relative energies from polarized atomic orbital self-consistent field calculations and a second order correction. Convergence with size and composition of the secondary basis

1 reference

11 October 2022

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Localized Atomic and Molecular Orbitals

1 reference

11 October 2022

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EDF2: A Density Functional for Predicting Molecular Vibrational Frequencies

1 reference

11 October 2022

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Comparison of solvent reaction field representations

1 reference

11 October 2022

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Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

1 reference

11 October 2022

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Electronic structure calculations on workstation computers: The program system turbomole

1 reference

11 October 2022

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Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions

1 reference

11 October 2022

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Interpolation density values on a cartesian grid: Improving the efficiency of Lebedev based numerical integration in Kohn–Sham density functional algorithms

1 reference

11 October 2022

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Fast and accurate Coulomb calculation with Gaussian functions.

1 reference

11 October 2022

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The effect of substituents on electronic states' ordering in meta-xylylene diradicals: qualitative insights from quantitative studies

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1039/B517914A

Identifiers

DOI

10.1039/B517914A

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16902710%20AND%20SRC:MED&resulttype=core&format=json

28 December 2019

1 reference